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Regenerating all test-suite reference outputs (last time before move it into an external repo) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13285 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
spigafi 2017-02-05 21:19:46 +00:00
parent db3d9d28c7
commit cab03890b1
223 changed files with 77149 additions and 77539 deletions
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7
test-suite/README
View File

@ -23,7 +23,7 @@ All reference outputs have been computed using GCC 4.8.5
The following configure options have been used: The following configure options have been used:
./configure --disable-openmp --disable-parallel --with-netlib ./configure --enable-openmp --disable-parallel --with-netlib
DFLAGS = -D__OPENMP -D__GFORTRAN -D__STD_F95 -D__FFTW DFLAGS = -D__OPENMP -D__GFORTRAN -D__STD_F95 -D__FFTW
CFLAGS = -O3 $(DFLAGS) $(IFLAGS) CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
@ -32,3 +32,8 @@ FFLAGS = -O3 -g -fopenmp
FFLAGS_NOOPT = -O0 -g FFLAGS_NOOPT = -O0 -g
LD = gfortran LD = gfortran
LDFLAGS = -g -pthread -fopenmp LDFLAGS = -g -pthread -fopenmp
During execution:
OMP_NUM_THREADS = 4

142
test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-1.in
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@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 18:59:35 Program CP v.6.0 starts on 5Feb2017 at 19:49: 2
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -68,7 +68,7 @@
Electronic states Electronic states
----------------- -----------------
Number of Electron = 8, of States = 4 Number of Electrons= 8, of States = 4
Occupation numbers : Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
@ -204,39 +204,39 @@
Total Electronic Pressure (GPa) 219.88160 0 Total Electronic Pressure (GPa) 219.88160 0
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.457425435063854 0.0 0.00 16.618453126572 16.618453126572 16.618453126572 18.075878561636 0.0000 0.0000 0.0000 0.0000 1 1.457425435063854 0.0 0.00 16.618453126571 16.618453126571 16.618453126571 18.075878561635 0.0000 0.0000 0.0000 0.0000
2 3.370307173125272 0.0 0.00 12.616967272523 12.616967272523 12.616967272523 15.987274445649 0.0000 0.0000 0.0000 0.0000 2 3.370307173125272 0.0 0.00 12.616967272521 12.616967272521 12.616967272521 15.987274445647 0.0000 0.0000 0.0000 0.0000
3 4.812597880280631 0.0 0.00 7.783981881073 7.783981881073 7.783981881073 12.596579761354 0.0000 0.0000 0.0000 0.0000 3 4.812597880280631 0.0 0.00 7.783981881072 7.783981881072 7.783981881072 12.596579761352 0.0000 0.0000 0.0000 0.0000
4 5.481155899215114 0.0 0.00 2.962174780806 2.962174780806 2.962174780806 8.443330680021 0.0000 0.0000 0.0000 0.0000 4 5.481155899215114 0.0 0.00 2.962174780804 2.962174780804 2.962174780804 8.443330680019 0.0000 0.0000 0.0000 0.0000
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@ -264,7 +264,7 @@
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84 0.000005731333711 0.0 0.00 -17.178394905959 -17.178394905959 -17.178394905959 -17.178389174625 0.0000 0.0000 0.0000 0.0000 84 0.000005731333711 0.0 0.00 -17.178394905959 -17.178394905959 -17.178394905959 -17.178389174625 0.0000 0.0000 0.0000 0.0000
85 0.000004929696384 0.0 0.00 -17.178398320725 -17.178398320725 -17.178398320725 -17.178393391028 0.0000 0.0000 0.0000 0.0000 85 0.000004929696384 0.0 0.00 -17.178398320725 -17.178398320725 -17.178398320725 -17.178393391028 0.0000 0.0000 0.0000 0.0000
86 0.000004241016684 0.0 0.00 -17.178401249942 -17.178401249942 -17.178401249942 -17.178397008925 0.0000 0.0000 0.0000 0.0000 86 0.000004241016684 0.0 0.00 -17.178401249942 -17.178401249942 -17.178401249942 -17.178397008926 0.0000 0.0000 0.0000 0.0000
87 0.000003649193347 0.0 0.00 -17.178403775371 -17.178403775371 -17.178403775371 -17.178400126178 0.0000 0.0000 0.0000 0.0000 87 0.000003649193347 0.0 0.00 -17.178403775372 -17.178403775372 -17.178403775372 -17.178400126178 0.0000 0.0000 0.0000 0.0000
88 0.000003140456696 0.0 0.00 -17.178405946382 -17.178405946382 -17.178405946382 -17.178402805925 0.0000 0.0000 0.0000 0.0000 88 0.000003140456696 0.0 0.00 -17.178405946382 -17.178405946382 -17.178405946382 -17.178402805925 0.0000 0.0000 0.0000 0.0000
89 0.000002703057991 0.0 0.00 -17.178407801604 -17.178407801604 -17.178407801604 -17.178405098546 0.0000 0.0000 0.0000 0.0000 89 0.000002703057991 0.0 0.00 -17.178407801604 -17.178407801604 -17.178407801604 -17.178405098546 0.0000 0.0000 0.0000 0.0000
90 0.000002326958166 0.0 0.00 -17.178409380871 -17.178409380871 -17.178409380871 -17.178407053913 0.0000 0.0000 0.0000 0.0000 90 0.000002326958166 0.0 0.00 -17.178409380871 -17.178409380871 -17.178409380871 -17.178407053913 0.0000 0.0000 0.0000 0.0000
@ -298,8 +298,8 @@
92 0.000001725339280 0.0 0.00 -17.178411935208 -17.178411935208 -17.178411935208 -17.178410209869 0.0000 0.0000 0.0000 0.0000 92 0.000001725339280 0.0 0.00 -17.178411935208 -17.178411935208 -17.178411935208 -17.178410209869 0.0000 0.0000 0.0000 0.0000
93 0.000001485907886 0.0 0.00 -17.178412955886 -17.178412955886 -17.178412955886 -17.178411469978 0.0000 0.0000 0.0000 0.0000 93 0.000001485907886 0.0 0.00 -17.178412955886 -17.178412955886 -17.178412955886 -17.178411469978 0.0000 0.0000 0.0000 0.0000
94 0.000001279852333 0.0 0.00 -17.178413829462 -17.178413829462 -17.178413829462 -17.178412549610 0.0000 0.0000 0.0000 0.0000 94 0.000001279852333 0.0 0.00 -17.178413829462 -17.178413829462 -17.178413829462 -17.178412549610 0.0000 0.0000 0.0000 0.0000
95 0.000001102521713 0.0 0.00 -17.178414569300 -17.178414569300 -17.178414569300 -17.178413466779 0.0000 0.0000 0.0000 0.0000 95 0.000001102521713 0.0 0.00 -17.178414569301 -17.178414569301 -17.178414569301 -17.178413466779 0.0000 0.0000 0.0000 0.0000
96 0.000000949870275 0.0 0.00 -17.178415205940 -17.178415205940 -17.178415205940 -17.178414256069 0.0000 0.0000 0.0000 0.0000 96 0.000000949870275 0.0 0.00 -17.178415205940 -17.178415205940 -17.178415205940 -17.178414256070 0.0000 0.0000 0.0000 0.0000
97 0.000000818434324 0.0 0.00 -17.178415743563 -17.178415743563 -17.178415743563 -17.178414925128 0.0000 0.0000 0.0000 0.0000 97 0.000000818434324 0.0 0.00 -17.178415743563 -17.178415743563 -17.178415743563 -17.178414925128 0.0000 0.0000 0.0000 0.0000
98 0.000000705247533 0.0 0.00 -17.178416220984 -17.178416220984 -17.178416220984 -17.178415515736 0.0000 0.0000 0.0000 0.0000 98 0.000000705247533 0.0 0.00 -17.178416220984 -17.178416220984 -17.178416220984 -17.178415515736 0.0000 0.0000 0.0000 0.0000
99 0.000000607766141 0.0 0.00 -17.178416624940 -17.178416624940 -17.178416624940 -17.178416017174 0.0000 0.0000 0.0000 0.0000 99 0.000000607766141 0.0 0.00 -17.178416624940 -17.178416624940 -17.178416624940 -17.178416017174 0.0000 0.0000 0.0000 0.0000
@ -325,7 +325,7 @@
-24.73 -12.71 -8.94 -6.91 -24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 79996 Allocated memory (kb) = 87836
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -365,10 +365,10 @@
Species Temp (K) Mean Square Displacement (a.u.) Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00 1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00 2 0.00E+00 0.0000E+00
100 0.000000523785580 0.0 0.00 -17.178416992216 -17.178416992216 -17.178416992216 -17.178416468431 0.0000 0.0000 0.0000 0.0000 100 0.000000523785580 0.0 0.00 -17.178416992217 -17.178416992217 -17.178416992217 -17.178416468431 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/h2o_51.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file written in 0.031 sec. restart file written in 0.183 sec.
@ -387,58 +387,58 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 1.34s CPU 0.58s WALL ( 1 calls) initialize : 0.87s CPU 0.91s WALL ( 1 calls)
main_loop : 54.55s CPU 26.95s WALL ( 100 calls) main_loop : 35.60s CPU 35.70s WALL ( 100 calls)
cpr_total : 54.77s CPU 27.13s WALL ( 1 calls) cpr_total : 35.65s CPU 35.98s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
Called by CPR: Called by CPR:
cpr_md : 54.77s CPU 27.13s WALL ( 100 calls) cpr_md : 35.65s CPU 35.98s WALL ( 100 calls)
move_electro : 53.32s CPU 26.52s WALL ( 100 calls) move_electro : 35.31s CPU 35.35s WALL ( 100 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 8.20s CPU 4.59s WALL ( 101 calls) rhoofr : 4.39s CPU 4.43s WALL ( 101 calls)
vofrho : 39.41s CPU 19.02s WALL ( 101 calls) vofrho : 28.53s CPU 28.55s WALL ( 101 calls)
dforce : 5.76s CPU 3.06s WALL ( 202 calls) dforce : 2.64s CPU 2.64s WALL ( 202 calls)
calphi : 0.06s CPU 0.02s WALL ( 101 calls) calphi : 0.02s CPU 0.02s WALL ( 101 calls)
nlfl : 0.00s CPU 0.00s WALL ( 101 calls) nlfl : 0.00s CPU 0.00s WALL ( 101 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.03s CPU 0.01s WALL ( 101 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 101 calls)
rsg : 0.00s CPU 0.00s WALL ( 101 calls) rsg : 0.00s CPU 0.00s WALL ( 101 calls)
rhoset : 0.15s CPU 0.04s WALL ( 101 calls) rhoset : 0.04s CPU 0.04s WALL ( 101 calls)
sigset : 0.14s CPU 0.03s WALL ( 101 calls) sigset : 0.04s CPU 0.04s WALL ( 101 calls)
tauset : 0.14s CPU 0.03s WALL ( 101 calls) tauset : 0.04s CPU 0.04s WALL ( 101 calls)
ortho : 0.46s CPU 0.11s WALL ( 101 calls) ortho : 0.11s CPU 0.11s WALL ( 101 calls)
updatc : 0.10s CPU 0.03s WALL ( 101 calls) updatc : 0.03s CPU 0.03s WALL ( 101 calls)
Small boxes: Small boxes:
Low-level routines: Low-level routines:
prefor : 0.02s CPU 0.00s WALL ( 101 calls) prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.17s CPU 0.04s WALL ( 101 calls) nlfq : 0.04s CPU 0.04s WALL ( 101 calls)
nlsm1 : 0.05s CPU 0.01s WALL ( 102 calls) nlsm1 : 0.01s CPU 0.01s WALL ( 102 calls)
nlsm2 : 0.16s CPU 0.04s WALL ( 101 calls) nlsm2 : 0.04s CPU 0.04s WALL ( 101 calls)
fft : 11.03s CPU 7.49s WALL ( 808 calls) fft : 7.84s CPU 7.84s WALL ( 808 calls)
ffts : 3.37s CPU 1.90s WALL ( 202 calls) ffts : 1.97s CPU 1.98s WALL ( 202 calls)
fftw : 5.22s CPU 3.48s WALL ( 606 calls) fftw : 3.28s CPU 3.28s WALL ( 606 calls)
betagx : 0.25s CPU 0.08s WALL ( 1 calls) betagx : 0.16s CPU 0.16s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls) gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.60s CPU 0.18s WALL ( 1 calls) nlinit : 0.41s CPU 0.41s WALL ( 1 calls)
init_dim : 0.07s CPU 0.07s WALL ( 1 calls) init_dim : 0.04s CPU 0.05s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.67s CPU 0.34s WALL ( 1 calls) from_scratch : 0.42s CPU 0.44s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.05s CPU 0.01s WALL ( 102 calls) calbec : 0.01s CPU 0.01s WALL ( 102 calls)
CP : 56.12s CPU 27.75s WALL CP : 36.53s CPU 36.92s WALL
This run was terminated on: 19: 0: 3 2Oct2016 This run was terminated on: 19:49:38 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

84
test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-2.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 0: 3 Program CP v.6.0 starts on 5Feb2017 at 19:49:38
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -67,7 +67,7 @@
Electronic states Electronic states
----------------- -----------------
Number of Electron = 8, of States = 4 Number of Electrons= 8, of States = 4
Occupation numbers : Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
@ -202,8 +202,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/h2o_51.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file read in 0.019 sec. restart file read in 0.024 sec.
@ -228,14 +228,14 @@
105 0.003522702959911 0.0 0.00 -17.175035959643 -17.175035959643 -17.175035959643 -17.171513256683 0.0000 0.0000 0.0000 0.0000 105 0.003522702959911 0.0 0.00 -17.175035959643 -17.175035959643 -17.175035959643 -17.171513256683 0.0000 0.0000 0.0000 0.0000
106 0.002500690977760 0.0 0.00 -17.176385793736 -17.176385793736 -17.176385793736 -17.173885102758 0.0000 0.0000 0.0000 0.0000 106 0.002500690977760 0.0 0.00 -17.176385793736 -17.176385793736 -17.176385793736 -17.173885102758 0.0000 0.0000 0.0000 0.0000
107 0.001514276135447 0.0 0.00 -17.176948038809 -17.176948038809 -17.176948038809 -17.175433762673 0.0000 0.0000 0.0000 0.0000 107 0.001514276135447 0.0 0.00 -17.176948038809 -17.176948038809 -17.176948038809 -17.175433762673 0.0000 0.0000 0.0000 0.0000
108 0.000788879964314 0.0 0.00 -17.177094850171 -17.177094850171 -17.177094850171 -17.176305970207 0.0000 0.0000 0.0000 0.0000 108 0.000788879964314 0.0 0.00 -17.177094850171 -17.177094850171 -17.177094850171 -17.176305970206 0.0000 0.0000 0.0000 0.0000
109 0.000359028524672 0.0 0.00 -17.177093321149 -17.177093321149 -17.177093321149 -17.176734292624 0.0000 0.0000 0.0000 0.0000 109 0.000359028524672 0.0 0.00 -17.177093321149 -17.177093321149 -17.177093321149 -17.176734292624 0.0000 0.0000 0.0000 0.0000
110 0.000156127661486 0.0 0.00 -17.177082177335 -17.177082177335 -17.177082177335 -17.176926049674 0.0000 0.0000 0.0000 0.0000 110 0.000156127661486 0.0 0.00 -17.177082177335 -17.177082177335 -17.177082177335 -17.176926049674 0.0000 0.0000 0.0000 0.0000
111 0.000086298874324 0.0 0.00 -17.177105545853 -17.177105545853 -17.177105545853 -17.177019246978 0.0000 0.0000 0.0000 0.0000 111 0.000086298874324 0.0 0.00 -17.177105545853 -17.177105545853 -17.177105545853 -17.177019246978 0.0000 0.0000 0.0000 0.0000
112 0.000074071477838 0.0 0.00 -17.177158424548 -17.177158424548 -17.177158424548 -17.177084353070 0.0000 0.0000 0.0000 0.0000 112 0.000074071477838 0.0 0.00 -17.177158424548 -17.177158424548 -17.177158424548 -17.177084353070 0.0000 0.0000 0.0000 0.0000
113 0.000075161171042 0.0 0.00 -17.177221124142 -17.177221124142 -17.177221124142 -17.177145962971 0.0000 0.0000 0.0000 0.0000 113 0.000075161171042 0.0 0.00 -17.177221124142 -17.177221124142 -17.177221124142 -17.177145962971 0.0000 0.0000 0.0000 0.0000
114 0.000071474464245 0.0 0.00 -17.177277340679 -17.177277340679 -17.177277340679 -17.177205866215 0.0000 0.0000 0.0000 0.0000 114 0.000071474464245 0.0 0.00 -17.177277340679 -17.177277340679 -17.177277340679 -17.177205866215 0.0000 0.0000 0.0000 0.0000
115 0.000060427151979 0.0 0.00 -17.177319303541 -17.177319303541 -17.177319303541 -17.177258876389 0.0000 0.0000 0.0000 0.0000 115 0.000060427151979 0.0 0.00 -17.177319303542 -17.177319303542 -17.177319303542 -17.177258876390 0.0000 0.0000 0.0000 0.0000
116 0.000045621253262 0.0 0.00 -17.177346532547 -17.177346532547 -17.177346532547 -17.177300911294 0.0000 0.0000 0.0000 0.0000 116 0.000045621253262 0.0 0.00 -17.177346532547 -17.177346532547 -17.177346532547 -17.177300911294 0.0000 0.0000 0.0000 0.0000
117 0.000031244723087 0.0 0.00 -17.177362256517 -17.177362256517 -17.177362256517 -17.177331011794 0.0000 0.0000 0.0000 0.0000 117 0.000031244723087 0.0 0.00 -17.177362256517 -17.177362256517 -17.177362256517 -17.177331011794 0.0000 0.0000 0.0000 0.0000
118 0.000019830118149 0.0 0.00 -17.177370690056 -17.177370690056 -17.177370690056 -17.177350859938 0.0000 0.0000 0.0000 0.0000 118 0.000019830118149 0.0 0.00 -17.177370690056 -17.177370690056 -17.177370690056 -17.177350859938 0.0000 0.0000 0.0000 0.0000
@ -244,15 +244,15 @@
121 0.000004974452890 0.0 0.00 -17.177380606231 -17.177380606231 -17.177380606231 -17.177375631778 0.0000 0.0000 0.0000 0.0000 121 0.000004974452890 0.0 0.00 -17.177380606231 -17.177380606231 -17.177380606231 -17.177375631778 0.0000 0.0000 0.0000 0.0000
122 0.000003743771587 0.0 0.00 -17.177382864854 -17.177382864854 -17.177382864854 -17.177379121083 0.0000 0.0000 0.0000 0.0000 122 0.000003743771587 0.0 0.00 -17.177382864854 -17.177382864854 -17.177382864854 -17.177379121083 0.0000 0.0000 0.0000 0.0000
123 0.000003078073865 0.0 0.00 -17.177384951036 -17.177384951036 -17.177384951036 -17.177381872962 0.0000 0.0000 0.0000 0.0000 123 0.000003078073865 0.0 0.00 -17.177384951036 -17.177384951036 -17.177384951036 -17.177381872962 0.0000 0.0000 0.0000 0.0000
124 0.000002604100587 0.0 0.00 -17.177386776357 -17.177386776357 -17.177386776357 -17.177384172256 0.0000 0.0000 0.0000 0.0000 124 0.000002604100587 0.0 0.00 -17.177386776356 -17.177386776356 -17.177386776356 -17.177384172256 0.0000 0.0000 0.0000 0.0000
125 0.000002169582497 0.0 0.00 -17.177388259180 -17.177388259180 -17.177388259180 -17.177386089597 0.0000 0.0000 0.0000 0.0000 125 0.000002169582497 0.0 0.00 -17.177388259180 -17.177388259180 -17.177388259180 -17.177386089597 0.0000 0.0000 0.0000 0.0000
126 0.000001747950199 0.0 0.00 -17.177389416669 -17.177389416669 -17.177389416669 -17.177387668719 0.0000 0.0000 0.0000 0.0000 126 0.000001747950199 0.0 0.00 -17.177389416669 -17.177389416669 -17.177389416669 -17.177387668719 0.0000 0.0000 0.0000 0.0000
127 0.000001361492145 0.0 0.00 -17.177390278687 -17.177390278687 -17.177390278687 -17.177388917195 0.0000 0.0000 0.0000 0.0000 127 0.000001361492145 0.0 0.00 -17.177390278687 -17.177390278687 -17.177390278687 -17.177388917195 0.0000 0.0000 0.0000 0.0000
128 0.000001035934233 0.0 0.00 -17.177390920782 -17.177390920782 -17.177390920782 -17.177389884848 0.0000 0.0000 0.0000 0.0000 128 0.000001035934233 0.0 0.00 -17.177390920783 -17.177390920783 -17.177390920783 -17.177389884848 0.0000 0.0000 0.0000 0.0000
129 0.000000782397114 0.0 0.00 -17.177391390723 -17.177391390723 -17.177391390723 -17.177390608326 0.0000 0.0000 0.0000 0.0000 129 0.000000782397114 0.0 0.00 -17.177391390723 -17.177391390723 -17.177391390723 -17.177390608326 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.782397D-06 0.1D-05 0.469941D-06 0.1D-03 0.000000D+00 0.1D+11 MAIN: 0.782397D-06 0.1D-05 0.469940D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 130 * Physical Quantities at step: 130
@ -276,7 +276,7 @@
-24.96 -13.03 -8.87 -6.95 -24.96 -13.03 -8.87 -6.95
Allocated memory (kb) = 79992 Allocated memory (kb) = 79580
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -322,8 +322,8 @@
MAIN: 0.596452D-06 0.1D-05 0.369715D-06 0.1D-03 0.000000D+00 0.1D+11 MAIN: 0.596452D-06 0.1D-05 0.369715D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation MAIN: convergence achieved for system relaxation
writing restart file: /tmp/save/h2o_51.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file written in 0.031 sec. restart file written in 0.065 sec.
@ -342,58 +342,58 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 0.54s CPU 0.21s WALL ( 1 calls) initialize : 0.51s CPU 0.53s WALL ( 1 calls)
main_loop : 14.15s CPU 7.69s WALL ( 30 calls) main_loop : 10.10s CPU 10.33s WALL ( 30 calls)
cpr_total : 14.19s CPU 7.77s WALL ( 1 calls) cpr_total : 10.14s CPU 10.42s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.06s CPU 0.05s WALL ( 1 calls) init_readfil : 0.05s CPU 0.06s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 14.19s CPU 7.77s WALL ( 30 calls) cpr_md : 10.14s CPU 10.42s WALL ( 30 calls)
move_electro : 13.79s CPU 7.56s WALL ( 30 calls) move_electro : 10.02s CPU 10.20s WALL ( 30 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 2.19s CPU 1.34s WALL ( 30 calls) rhoofr : 1.30s CPU 1.34s WALL ( 30 calls)
vofrho : 10.03s CPU 5.32s WALL ( 30 calls) vofrho : 7.91s CPU 7.98s WALL ( 30 calls)
dforce : 1.40s CPU 0.86s WALL ( 60 calls) dforce : 0.77s CPU 0.83s WALL ( 60 calls)
calphi : 0.02s CPU 0.00s WALL ( 30 calls) calphi : 0.01s CPU 0.01s WALL ( 30 calls)
nlfl : 0.00s CPU 0.00s WALL ( 30 calls) nlfl : 0.00s CPU 0.00s WALL ( 30 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 30 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 30 calls)
rsg : 0.00s CPU 0.00s WALL ( 30 calls) rsg : 0.00s CPU 0.00s WALL ( 30 calls)
rhoset : 0.04s CPU 0.01s WALL ( 30 calls) rhoset : 0.01s CPU 0.01s WALL ( 30 calls)
sigset : 0.04s CPU 0.01s WALL ( 30 calls) sigset : 0.01s CPU 0.01s WALL ( 30 calls)
tauset : 0.04s CPU 0.01s WALL ( 30 calls) tauset : 0.01s CPU 0.01s WALL ( 30 calls)
ortho : 0.14s CPU 0.03s WALL ( 30 calls) ortho : 0.03s CPU 0.03s WALL ( 30 calls)
updatc : 0.03s CPU 0.01s WALL ( 30 calls) updatc : 0.01s CPU 0.01s WALL ( 30 calls)
Small boxes: Small boxes:
Low-level routines: Low-level routines:
prefor : 0.01s CPU 0.00s WALL ( 31 calls) prefor : 0.00s CPU 0.00s WALL ( 31 calls)
nlfq : 0.05s CPU 0.01s WALL ( 30 calls) nlfq : 0.01s CPU 0.01s WALL ( 30 calls)
nlsm1 : 0.01s CPU 0.00s WALL ( 31 calls) nlsm1 : 0.00s CPU 0.00s WALL ( 31 calls)
nlsm2 : 0.05s CPU 0.01s WALL ( 30 calls) nlsm2 : 0.01s CPU 0.01s WALL ( 30 calls)
fft : 2.99s CPU 2.24s WALL ( 240 calls) fft : 2.33s CPU 2.33s WALL ( 240 calls)
ffts : 0.86s CPU 0.56s WALL ( 60 calls) ffts : 0.59s CPU 0.59s WALL ( 60 calls)
fftw : 1.37s CPU 1.04s WALL ( 180 calls) fftw : 0.97s CPU 0.98s WALL ( 180 calls)
betagx : 0.17s CPU 0.04s WALL ( 1 calls) betagx : 0.17s CPU 0.17s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.44s CPU 0.11s WALL ( 1 calls) nlinit : 0.41s CPU 0.41s WALL ( 1 calls)
init_dim : 0.04s CPU 0.05s WALL ( 1 calls) init_dim : 0.04s CPU 0.05s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.04s CPU 0.03s WALL ( 1 calls) from_restart : 0.03s CPU 0.03s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.02s CPU 0.00s WALL ( 31 calls) calbec : 0.00s CPU 0.00s WALL ( 31 calls)
CP : 14.75s CPU 8.02s WALL CP : 10.66s CPU 10.97s WALL
This run was terminated on: 19: 0:11 2Oct2016 This run was terminated on: 19:49:49 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

196
test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-3.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 0:11 Program CP v.6.0 starts on 5Feb2017 at 19:49:50
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -66,7 +66,7 @@
Electronic states Electronic states
----------------- -----------------
Number of Electron = 8, of States = 4 Number of Electrons= 8, of States = 4
Occupation numbers : Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
@ -207,8 +207,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/h2o_51.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file read in 0.020 sec. restart file read in 0.024 sec.
Ionic velocities set to zero Ionic velocities set to zero
@ -222,7 +222,7 @@
setting to ZERO all velocities could generate meaningles trajectories setting to ZERO all velocities could generate meaningles trajectories
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
131 0.000000674860367 0.0 0.18 -17.177392049358 -17.177392049358 -17.177390221981 -17.177389547120 0.0000 0.0000 0.0000 0.0000 131 0.000000674860367 0.0 0.18 -17.177392049359 -17.177392049359 -17.177390221981 -17.177389547120 0.0000 0.0000 0.0000 0.0000
132 0.000000997833553 0.0 1.60 -17.177406788361 -17.177406788361 -17.177390637864 -17.177389640031 0.0000 0.0000 0.0000 0.0000 132 0.000000997833553 0.0 1.60 -17.177406788361 -17.177406788361 -17.177390637864 -17.177389640031 0.0000 0.0000 0.0000 0.0000
133 0.000001418869289 0.0 4.30 -17.177434503669 -17.177434503669 -17.177391187385 -17.177389768516 0.0000 0.0000 0.0000 0.0000 133 0.000001418869289 0.0 4.30 -17.177434503669 -17.177434503669 -17.177391187385 -17.177389768516 0.0000 0.0000 0.0000 0.0000
134 0.000002334426923 0.0 8.02 -17.177472912248 -17.177472912248 -17.177392167290 -17.177389832863 0.0000 0.0000 0.0000 0.0000 134 0.000002334426923 0.0 8.02 -17.177472912248 -17.177472912248 -17.177392167290 -17.177389832863 0.0000 0.0000 0.0000 0.0000
@ -231,33 +231,33 @@
137 0.000019842123330 0.0 22.28 -17.177633988654 -17.177633988654 -17.177409467635 -17.177389625512 0.0000 0.0000 0.0000 0.0000 137 0.000019842123330 0.0 22.28 -17.177633988654 -17.177633988654 -17.177409467635 -17.177389625512 0.0000 0.0000 0.0000 0.0000
138 0.000035065774255 0.0 27.31 -17.177699928578 -17.177699928578 -17.177424703042 -17.177389637268 0.0000 0.0000 0.0000 0.0000 138 0.000035065774255 0.0 27.31 -17.177699928578 -17.177699928578 -17.177424703042 -17.177389637268 0.0000 0.0000 0.0000 0.0000
139 0.000055318198283 0.0 32.30 -17.177770726610 -17.177770726610 -17.177445130367 -17.177389812168 0.0000 0.0000 0.0000 0.0000 139 0.000055318198283 0.0 32.30 -17.177770726610 -17.177770726610 -17.177445130367 -17.177389812168 0.0000 0.0000 0.0000 0.0000
140 0.000078727306698 0.0 37.27 -17.177844681598 -17.177844681598 -17.177468879349 -17.177390152043 0.0000 0.0000 0.0000 0.0000 140 0.000078727306698 0.0 37.27 -17.177844681599 -17.177844681599 -17.177468879350 -17.177390152043 0.0000 0.0000 0.0000 0.0000
141 0.000102319613843 0.0 42.28 -17.177919325895 -17.177919325895 -17.177492905311 -17.177390585697 0.0000 0.0000 0.0000 0.0000 141 0.000102319613843 0.0 42.28 -17.177919325895 -17.177919325895 -17.177492905311 -17.177390585697 0.0000 0.0000 0.0000 0.0000
142 0.000122878347952 0.0 47.38 -17.177991926904 -17.177991926904 -17.177513879826 -17.177391001478 0.0000 0.0000 0.0000 0.0000 142 0.000122878347952 0.0 47.38 -17.177991926903 -17.177991926903 -17.177513879826 -17.177391001478 0.0000 0.0000 0.0000 0.0000
143 0.000137911166170 0.0 52.60 -17.178060197519 -17.178060197519 -17.177529270976 -17.177391359810 0.0000 0.0000 0.0000 0.0000 143 0.000137911166170 0.0 52.60 -17.178060197519 -17.178060197519 -17.177529270976 -17.177391359810 0.0000 0.0000 0.0000 0.0000
144 0.000146332810680 0.0 57.91 -17.178122632001 -17.178122632001 -17.177537969570 -17.177391636760 0.0000 0.0000 0.0000 0.0000 144 0.000146332810680 0.0 57.91 -17.178122632001 -17.178122632001 -17.177537969570 -17.177391636760 0.0000 0.0000 0.0000 0.0000
145 0.000148624318587 0.0 63.17 -17.178178555824 -17.178178555824 -17.177540501245 -17.177391876927 0.0000 0.0000 0.0000 0.0000 145 0.000148624318587 0.0 63.17 -17.178178555824 -17.178178555824 -17.177540501245 -17.177391876927 0.0000 0.0000 0.0000 0.0000
146 0.000146479321159 0.0 68.19 -17.178227723665 -17.178227723665 -17.177538621294 -17.177392141972 0.0000 0.0000 0.0000 0.0000 146 0.000146479321159 0.0 68.19 -17.178227723665 -17.178227723665 -17.177538621294 -17.177392141973 0.0000 0.0000 0.0000 0.0000
147 0.000142152596054 0.0 72.71 -17.178269822732 -17.178269822732 -17.177534632166 -17.177392479570 0.0000 0.0000 0.0000 0.0000 147 0.000142152596054 0.0 72.71 -17.178269822731 -17.178269822731 -17.177534632166 -17.177392479570 0.0000 0.0000 0.0000 0.0000
148 0.000137797855912 0.0 76.44 -17.178304079382 -17.178304079382 -17.177530638775 -17.177392840919 0.0000 0.0000 0.0000 0.0000 148 0.000137797855912 0.0 76.44 -17.178304079382 -17.178304079382 -17.177530638775 -17.177392840919 0.0000 0.0000 0.0000 0.0000
149 0.000135010152311 0.0 79.12 -17.178329377555 -17.178329377555 -17.177528210523 -17.177393200370 0.0000 0.0000 0.0000 0.0000 149 0.000135010152311 0.0 79.12 -17.178329377555 -17.178329377555 -17.177528210523 -17.177393200370 0.0000 0.0000 0.0000 0.0000
150 0.000134644337463 0.0 80.55 -17.178344482448 -17.178344482448 -17.177528140655 -17.177393496317 0.0000 0.0000 0.0000 0.0000 150 0.000134644337463 0.0 80.55 -17.178344482448 -17.178344482448 -17.177528140655 -17.177393496317 0.0000 0.0000 0.0000 0.0000
151 0.000136850482736 0.0 80.63 -17.178348545904 -17.178348545904 -17.177530589064 -17.177393738581 0.0000 0.0000 0.0000 0.0000 151 0.000136850482736 0.0 80.63 -17.178348545904 -17.178348545904 -17.177530589064 -17.177393738581 0.0000 0.0000 0.0000 0.0000
152 0.000141208383378 0.0 79.38 -17.178341266071 -17.178341266071 -17.177535069713 -17.177393861330 0.0000 0.0000 0.0000 0.0000 152 0.000141208383378 0.0 79.38 -17.178341266071 -17.178341266071 -17.177535069713 -17.177393861330 0.0000 0.0000 0.0000 0.0000
153 0.000146868960875 0.0 76.94 -17.178323081018 -17.178323081018 -17.177540700922 -17.177393831961 0.0000 0.0000 0.0000 0.0000 153 0.000146868960875 0.0 76.94 -17.178323081018 -17.178323081018 -17.177540700922 -17.177393831962 0.0000 0.0000 0.0000 0.0000
154 0.000152667024866 0.0 73.52 -17.178295130015 -17.178295130015 -17.177546429110 -17.177393762085 0.0000 0.0000 0.0000 0.0000 154 0.000152667024866 0.0 73.52 -17.178295130015 -17.178295130015 -17.177546429110 -17.177393762085 0.0000 0.0000 0.0000 0.0000
155 0.000157226894164 0.0 69.40 -17.178258753842 -17.178258753842 -17.177550922978 -17.177393696084 0.0000 0.0000 0.0000 0.0000 155 0.000157226894164 0.0 69.40 -17.178258753843 -17.178258753843 -17.177550922979 -17.177393696084 0.0000 0.0000 0.0000 0.0000
156 0.000159107565106 0.0 64.84 -17.178215208847 -17.178215208847 -17.177552713965 -17.177393606400 0.0000 0.0000 0.0000 0.0000 156 0.000159107565106 0.0 64.84 -17.178215208847 -17.178215208847 -17.177552713965 -17.177393606400 0.0000 0.0000 0.0000 0.0000
157 0.000157013808161 0.0 60.09 -17.178165636318 -17.178165636318 -17.177550532345 -17.177393518536 0.0000 0.0000 0.0000 0.0000 157 0.000157013808161 0.0 60.09 -17.178165636318 -17.178165636318 -17.177550532345 -17.177393518536 0.0000 0.0000 0.0000 0.0000
158 0.000150060550454 0.0 55.32 -17.178110975288 -17.178110975288 -17.177543465057 -17.177393404506 0.0000 0.0000 0.0000 0.0000 158 0.000150060550454 0.0 55.32 -17.178110975288 -17.178110975288 -17.177543465057 -17.177393404506 0.0000 0.0000 0.0000 0.0000
159 0.000138030581348 0.0 50.65 -17.178052190200 -17.178052190200 -17.177531283705 -17.177393253123 0.0000 0.0000 0.0000 0.0000 159 0.000138030581348 0.0 50.65 -17.178052190201 -17.178052190201 -17.177531283705 -17.177393253124 0.0000 0.0000 0.0000 0.0000
160 0.000121534985240 0.0 46.15 -17.177990470363 -17.177990470363 -17.177514610550 -17.177393075564 0.0000 0.0000 0.0000 0.0000 160 0.000121534985240 0.0 46.15 -17.177990470363 -17.177990470363 -17.177514610550 -17.177393075565 0.0000 0.0000 0.0000 0.0000
161 0.000101994446037 0.0 41.82 -17.177927328244 -17.177927328244 -17.177494881595 -17.177392887149 0.0000 0.0000 0.0000 0.0000 161 0.000101994446037 0.0 41.82 -17.177927328244 -17.177927328244 -17.177494881595 -17.177392887149 0.0000 0.0000 0.0000 0.0000
162 0.000081403796824 0.0 37.63 -17.177864584926 -17.177864584926 -17.177474135086 -17.177392731289 0.0000 0.0000 0.0000 0.0000 162 0.000081403796824 0.0 37.63 -17.177864584926 -17.177864584926 -17.177474135086 -17.177392731290 0.0000 0.0000 0.0000 0.0000
163 0.000061915309690 0.0 33.57 -17.177804130360 -17.177804130360 -17.177454552458 -17.177392637148 0.0000 0.0000 0.0000 0.0000 163 0.000061915309690 0.0 33.57 -17.177804130360 -17.177804130360 -17.177454552458 -17.177392637148 0.0000 0.0000 0.0000 0.0000
164 0.000045355368603 0.0 29.62 -17.177747635664 -17.177747635664 -17.177437964323 -17.177392608954 0.0000 0.0000 0.0000 0.0000 164 0.000045355368603 0.0 29.62 -17.177747635664 -17.177747635664 -17.177437964323 -17.177392608954 0.0000 0.0000 0.0000 0.0000
165 0.000032831615649 0.0 25.79 -17.177696384298 -17.177696384298 -17.177425518985 -17.177392687369 0.0000 0.0000 0.0000 0.0000 165 0.000032831615649 0.0 25.79 -17.177696384298 -17.177696384298 -17.177425518985 -17.177392687369 0.0000 0.0000 0.0000 0.0000
166 0.000024566899849 0.0 22.15 -17.177651077897 -17.177651077897 -17.177417394130 -17.177392827230 0.0000 0.0000 0.0000 0.0000 166 0.000024566899849 0.0 22.15 -17.177651077898 -17.177651077898 -17.177417394130 -17.177392827230 0.0000 0.0000 0.0000 0.0000
167 0.000020013175099 0.0 18.78 -17.177612068594 -17.177612068594 -17.177413019419 -17.177393006244 0.0000 0.0000 0.0000 0.0000 167 0.000020013175099 0.0 18.78 -17.177612068594 -17.177612068594 -17.177413019419 -17.177393006244 0.0000 0.0000 0.0000 0.0000
168 0.000018184304628 0.0 15.81 -17.177579525782 -17.177579525782 -17.177411320500 -17.177393136195 0.0000 0.0000 0.0000 0.0000 168 0.000018184304628 0.0 15.81 -17.177579525782 -17.177579525782 -17.177411320500 -17.177393136195 0.0000 0.0000 0.0000 0.0000
169 0.000018056607745 0.0 13.39 -17.177553859285 -17.177553859285 -17.177411292483 -17.177393235875 0.0000 0.0000 0.0000 0.0000 169 0.000018056607745 0.0 13.39 -17.177553859285 -17.177553859285 -17.177411292483 -17.177393235875 0.0000 0.0000 0.0000 0.0000
@ -265,8 +265,8 @@
171 0.000020215143459 0.0 10.69 -17.177525757724 -17.177525757724 -17.177413505122 -17.177393289979 0.0000 0.0000 0.0000 0.0000 171 0.000020215143459 0.0 10.69 -17.177525757724 -17.177525757724 -17.177413505122 -17.177393289979 0.0000 0.0000 0.0000 0.0000
172 0.000021953772898 0.0 10.61 -17.177524806969 -17.177524806969 -17.177415270596 -17.177393316823 0.0000 0.0000 0.0000 0.0000 172 0.000021953772898 0.0 10.61 -17.177524806969 -17.177524806969 -17.177415270596 -17.177393316823 0.0000 0.0000 0.0000 0.0000
173 0.000024025233984 0.0 11.42 -17.177533071524 -17.177533071524 -17.177417383805 -17.177393358571 0.0000 0.0000 0.0000 0.0000 173 0.000024025233984 0.0 11.42 -17.177533071524 -17.177533071524 -17.177417383805 -17.177393358571 0.0000 0.0000 0.0000 0.0000
174 0.000026337346941 0.0 13.11 -17.177550291957 -17.177550291957 -17.177419766119 -17.177393428772 0.0000 0.0000 0.0000 0.0000 174 0.000026337346941 0.0 13.11 -17.177550291957 -17.177550291957 -17.177419766119 -17.177393428773 0.0000 0.0000 0.0000 0.0000
175 0.000028788022523 0.0 15.61 -17.177575760974 -17.177575760974 -17.177422320713 -17.177393532690 0.0000 0.0000 0.0000 0.0000 175 0.000028788022523 0.0 15.61 -17.177575760974 -17.177575760974 -17.177422320713 -17.177393532691 0.0000 0.0000 0.0000 0.0000
176 0.000031402496354 0.0 18.82 -17.177608490315 -17.177608490315 -17.177424982248 -17.177393579751 0.0000 0.0000 0.0000 0.0000 176 0.000031402496354 0.0 18.82 -17.177608490315 -17.177608490315 -17.177424982248 -17.177393579751 0.0000 0.0000 0.0000 0.0000
177 0.000034469744803 0.0 22.64 -17.177647701773 -17.177647701773 -17.177428065273 -17.177393595529 0.0000 0.0000 0.0000 0.0000 177 0.000034469744803 0.0 22.64 -17.177647701773 -17.177647701773 -17.177428065273 -17.177393595529 0.0000 0.0000 0.0000 0.0000
178 0.000038550611071 0.0 26.96 -17.177692831735 -17.177692831735 -17.177432131377 -17.177393580766 0.0000 0.0000 0.0000 0.0000 178 0.000038550611071 0.0 26.96 -17.177692831735 -17.177692831735 -17.177432131377 -17.177393580766 0.0000 0.0000 0.0000 0.0000
@ -278,34 +278,34 @@
184 0.000096400734941 0.0 58.14 -17.178051710773 -17.178051710773 -17.177490454793 -17.177394054058 0.0000 0.0000 0.0000 0.0000 184 0.000096400734941 0.0 58.14 -17.178051710773 -17.178051710773 -17.177490454793 -17.177394054058 0.0000 0.0000 0.0000 0.0000
185 0.000105669743776 0.0 63.57 -17.178113712883 -17.178113712883 -17.177499664334 -17.177393994590 0.0000 0.0000 0.0000 0.0000 185 0.000105669743776 0.0 63.57 -17.178113712883 -17.178113712883 -17.177499664334 -17.177393994590 0.0000 0.0000 0.0000 0.0000
186 0.000112714930964 0.0 68.87 -17.178172205626 -17.178172205626 -17.177506597664 -17.177393882733 0.0000 0.0000 0.0000 0.0000 186 0.000112714930964 0.0 68.87 -17.178172205626 -17.178172205626 -17.177506597664 -17.177393882733 0.0000 0.0000 0.0000 0.0000
187 0.000117591208411 0.0 73.91 -17.178226030402 -17.178226030402 -17.177511250123 -17.177393658915 0.0000 0.0000 0.0000 0.0000 187 0.000117591208411 0.0 73.91 -17.178226030402 -17.178226030402 -17.177511250124 -17.177393658915 0.0000 0.0000 0.0000 0.0000
188 0.000120733017768 0.0 78.55 -17.178274332647 -17.178274332647 -17.177514167989 -17.177393434971 0.0000 0.0000 0.0000 0.0000 188 0.000120733017768 0.0 78.55 -17.178274332648 -17.178274332648 -17.177514167989 -17.177393434971 0.0000 0.0000 0.0000 0.0000
189 0.000122727862500 0.0 82.64 -17.178316065276 -17.178316065276 -17.177515902034 -17.177393174172 0.0000 0.0000 0.0000 0.0000 189 0.000122727862500 0.0 82.64 -17.178316065276 -17.178316065276 -17.177515902034 -17.177393174172 0.0000 0.0000 0.0000 0.0000
190 0.000124126994153 0.0 85.99 -17.178350169502 -17.178350169502 -17.177517081796 -17.177392954802 0.0000 0.0000 0.0000 0.0000 190 0.000124126994153 0.0 85.99 -17.178350169503 -17.178350169503 -17.177517081796 -17.177392954802 0.0000 0.0000 0.0000 0.0000
191 0.000125360998873 0.0 88.45 -17.178375406156 -17.178375406156 -17.177518093269 -17.177392732270 0.0000 0.0000 0.0000 0.0000 191 0.000125360998873 0.0 88.45 -17.178375406156 -17.178375406156 -17.177518093269 -17.177392732270 0.0000 0.0000 0.0000 0.0000
192 0.000126749110965 0.0 89.88 -17.178390651852 -17.178390651852 -17.177519196125 -17.177392447014 0.0000 0.0000 0.0000 0.0000 192 0.000126749110965 0.0 89.88 -17.178390651852 -17.178390651852 -17.177519196125 -17.177392447014 0.0000 0.0000 0.0000 0.0000
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writing restart file: /tmp/save/h2o_51.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file written in 0.025 sec. restart file written in 0.054 sec.
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@ -397,34 +397,34 @@
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writing restart file: /tmp/save/h2o_51.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file written in 0.033 sec. restart file written in 0.062 sec.
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@ -451,7 +451,7 @@
-24.57 -12.70 -8.81 -6.89 -24.57 -12.70 -8.81 -6.89
Allocated memory (kb) = 79992 Allocated memory (kb) = 87836
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -493,8 +493,8 @@
2 1.97E+01 1.4171E-02 2 1.97E+01 1.4171E-02
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writing restart file: /tmp/save/h2o_51.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file written in 0.029 sec. restart file written in 0.054 sec.
@ -513,58 +513,58 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 0.65s CPU 0.26s WALL ( 1 calls) initialize : 0.50s CPU 0.53s WALL ( 1 calls)
main_loop : 105.52s CPU 52.56s WALL ( 200 calls) main_loop : 68.29s CPU 68.47s WALL ( 200 calls)
cpr_total : 105.94s CPU 52.92s WALL ( 1 calls) cpr_total : 68.40s CPU 68.81s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.05s CPU 0.05s WALL ( 1 calls) init_readfil : 0.05s CPU 0.06s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 105.94s CPU 52.92s WALL ( 200 calls) cpr_md : 68.40s CPU 68.81s WALL ( 200 calls)
move_electro : 101.59s CPU 51.50s WALL ( 200 calls) move_electro : 67.30s CPU 67.38s WALL ( 200 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 16.37s CPU 8.95s WALL ( 200 calls) rhoofr : 8.80s CPU 8.84s WALL ( 200 calls)
vofrho : 72.98s CPU 36.30s WALL ( 200 calls) vofrho : 53.04s CPU 53.06s WALL ( 200 calls)
dforce : 11.15s CPU 5.97s WALL ( 400 calls) dforce : 5.19s CPU 5.20s WALL ( 400 calls)
calphi : 0.12s CPU 0.03s WALL ( 200 calls) calphi : 0.04s CPU 0.04s WALL ( 200 calls)
nlfl : 0.00s CPU 0.00s WALL ( 200 calls) nlfl : 0.00s CPU 0.00s WALL ( 200 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.04s CPU 0.01s WALL ( 200 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
rsg : 0.01s CPU 0.00s WALL ( 200 calls) rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.29s CPU 0.07s WALL ( 200 calls) rhoset : 0.07s CPU 0.07s WALL ( 200 calls)
sigset : 0.27s CPU 0.07s WALL ( 200 calls) sigset : 0.07s CPU 0.07s WALL ( 200 calls)
tauset : 0.27s CPU 0.07s WALL ( 200 calls) tauset : 0.07s CPU 0.07s WALL ( 200 calls)
ortho : 0.89s CPU 0.22s WALL ( 200 calls) ortho : 0.22s CPU 0.22s WALL ( 200 calls)
updatc : 0.21s CPU 0.05s WALL ( 200 calls) updatc : 0.05s CPU 0.05s WALL ( 200 calls)
Small boxes: Small boxes:
Low-level routines: Low-level routines:
prefor : 0.06s CPU 0.01s WALL ( 401 calls) prefor : 0.01s CPU 0.01s WALL ( 401 calls)
nlfq : 0.34s CPU 0.08s WALL ( 200 calls) nlfq : 0.09s CPU 0.09s WALL ( 200 calls)
nlsm1 : 0.09s CPU 0.02s WALL ( 201 calls) nlsm1 : 0.02s CPU 0.02s WALL ( 201 calls)
nlsm2 : 0.32s CPU 0.08s WALL ( 200 calls) nlsm2 : 0.09s CPU 0.09s WALL ( 200 calls)
fft : 21.50s CPU 14.70s WALL ( 1600 calls) fft : 15.54s CPU 15.54s WALL ( 1600 calls)
ffts : 6.53s CPU 3.72s WALL ( 400 calls) ffts : 3.91s CPU 3.91s WALL ( 400 calls)
fftw : 10.26s CPU 6.85s WALL ( 1200 calls) fftw : 6.45s CPU 6.45s WALL ( 1200 calls)
betagx : 0.22s CPU 0.07s WALL ( 1 calls) betagx : 0.16s CPU 0.16s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.55s CPU 0.16s WALL ( 1 calls) nlinit : 0.41s CPU 0.41s WALL ( 1 calls)
init_dim : 0.05s CPU 0.05s WALL ( 1 calls) init_dim : 0.04s CPU 0.05s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.03s CPU 0.03s WALL ( 1 calls) from_restart : 0.03s CPU 0.03s WALL ( 1 calls)
strucf : 0.66s CPU 0.17s WALL ( 201 calls) strucf : 0.34s CPU 0.38s WALL ( 201 calls)
calbec : 0.09s CPU 0.02s WALL ( 201 calls) calbec : 0.02s CPU 0.02s WALL ( 201 calls)
CP : 1m46.61s CPU 0m53.21s WALL CP : 1m 8.91s CPU 1m 9.35s WALL
This run was terminated on: 19: 1: 5 2Oct2016 This run was terminated on: 19:50:59 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

204
test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-4.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 1: 5 Program CP v.6.0 starts on 5Feb2017 at 19:50:59
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -66,7 +66,7 @@
Electronic states Electronic states
----------------- -----------------
Number of Electron = 8, of States = 4 Number of Electrons= 8, of States = 4
Occupation numbers : Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
@ -206,8 +206,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/h2o_51.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file read in 0.020 sec. restart file read in 0.024 sec.
formf: eself= 18.94976 formf: eself= 18.94976
@ -222,12 +222,12 @@
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writing restart file: /tmp/save/h2o_51.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file written in 0.045 sec. restart file written in 0.055 sec.
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@ -393,38 +393,38 @@
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writing restart file: /tmp/save/h2o_51.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file written in 0.028 sec. restart file written in 0.054 sec.
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526 0.000133101969025 0.0 79.85 -17.178305292693 -17.178305292693 -17.177525356782 -17.177392254813 0.0000 0.0000 0.0000 0.0000 526 0.000133101969025 0.0 79.85 -17.178305292693 -17.178305292693 -17.177525356782 -17.177392254813 0.0000 0.0000 0.0000 0.0000
527 0.000133425596762 0.0 78.30 -17.178289126878 -17.178289126878 -17.177525307734 -17.177391882137 0.0000 0.0000 0.0000 0.0000 527 0.000133425596762 0.0 78.30 -17.178289126878 -17.178289126878 -17.177525307734 -17.177391882137 0.0000 0.0000 0.0000 0.0000
528 0.000133210031576 0.0 75.83 -17.178263536725 -17.178263536725 -17.177524787458 -17.177391577427 0.0000 0.0000 0.0000 0.0000 528 0.000133210031576 0.0 75.83 -17.178263536725 -17.178263536725 -17.177524787458 -17.177391577427 0.0000 0.0000 0.0000 0.0000
529 0.000132164088677 0.0 72.54 -17.178229133813 -17.178229133813 -17.177523476341 -17.177391312253 0.0000 0.0000 0.0000 0.0000 529 0.000132164088677 0.0 72.54 -17.178229133813 -17.178229133813 -17.177523476342 -17.177391312253 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 530 * Physical Quantities at step: 530
Pressure of Nuclei (GPa) 0.00755 530 Pressure of Nuclei (GPa) 0.00755 530
@ -447,7 +447,7 @@
-24.81 -12.89 -8.86 -6.92 -24.81 -12.89 -8.86 -6.92
Allocated memory (kb) = 79992 Allocated memory (kb) = 87836
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -487,10 +487,10 @@
Species Temp (K) Mean Square Displacement (a.u.) Species Temp (K) Mean Square Displacement (a.u.)
1 2.73E+00 2.8647E-05 1 2.73E+00 2.8647E-05
2 6.72E+01 1.5191E-02 2 6.72E+01 1.5191E-02
530 0.000129916206743 0.0 68.54 -17.178186756403 -17.178186756403 -17.177521008421 -17.177391092214 0.0000 0.0000 0.0000 0.0000 530 0.000129916206743 0.0 68.54 -17.178186756402 -17.178186756402 -17.177521008421 -17.177391092214 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/h2o_51.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/h2o_51.save
restart file written in 0.035 sec. restart file written in 0.065 sec.
@ -509,58 +509,58 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 0.68s CPU 0.27s WALL ( 1 calls) initialize : 0.50s CPU 0.53s WALL ( 1 calls)
main_loop : 105.48s CPU 52.56s WALL ( 200 calls) main_loop : 68.09s CPU 68.27s WALL ( 200 calls)
cpr_total : 105.89s CPU 52.89s WALL ( 1 calls) cpr_total : 68.20s CPU 68.61s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.05s CPU 0.05s WALL ( 1 calls) init_readfil : 0.04s CPU 0.06s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 105.89s CPU 52.89s WALL ( 200 calls) cpr_md : 68.20s CPU 68.61s WALL ( 200 calls)
move_electro : 101.61s CPU 51.52s WALL ( 200 calls) move_electro : 67.11s CPU 67.17s WALL ( 200 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 16.36s CPU 8.93s WALL ( 200 calls) rhoofr : 8.73s CPU 8.77s WALL ( 200 calls)
vofrho : 72.95s CPU 36.37s WALL ( 200 calls) vofrho : 52.89s CPU 52.91s WALL ( 200 calls)
dforce : 11.21s CPU 5.95s WALL ( 400 calls) dforce : 5.22s CPU 5.23s WALL ( 400 calls)
calphi : 0.12s CPU 0.03s WALL ( 200 calls) calphi : 0.04s CPU 0.04s WALL ( 200 calls)
nlfl : 0.00s CPU 0.00s WALL ( 200 calls) nlfl : 0.00s CPU 0.00s WALL ( 200 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.04s CPU 0.01s WALL ( 200 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
rsg : 0.01s CPU 0.00s WALL ( 200 calls) rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.29s CPU 0.07s WALL ( 200 calls) rhoset : 0.07s CPU 0.07s WALL ( 200 calls)
sigset : 0.28s CPU 0.07s WALL ( 200 calls) sigset : 0.07s CPU 0.07s WALL ( 200 calls)
tauset : 0.27s CPU 0.07s WALL ( 200 calls) tauset : 0.07s CPU 0.07s WALL ( 200 calls)
ortho : 0.89s CPU 0.22s WALL ( 200 calls) ortho : 0.22s CPU 0.22s WALL ( 200 calls)
updatc : 0.21s CPU 0.05s WALL ( 200 calls) updatc : 0.05s CPU 0.05s WALL ( 200 calls)
Small boxes: Small boxes:
Low-level routines: Low-level routines:
prefor : 0.06s CPU 0.01s WALL ( 401 calls) prefor : 0.01s CPU 0.01s WALL ( 401 calls)
nlfq : 0.34s CPU 0.08s WALL ( 200 calls) nlfq : 0.09s CPU 0.09s WALL ( 200 calls)
nlsm1 : 0.09s CPU 0.02s WALL ( 201 calls) nlsm1 : 0.02s CPU 0.02s WALL ( 201 calls)
nlsm2 : 0.32s CPU 0.08s WALL ( 200 calls) nlsm2 : 0.09s CPU 0.09s WALL ( 200 calls)
fft : 21.52s CPU 14.72s WALL ( 1600 calls) fft : 15.53s CPU 15.53s WALL ( 1600 calls)
ffts : 6.54s CPU 3.73s WALL ( 400 calls) ffts : 3.91s CPU 3.91s WALL ( 400 calls)
fftw : 10.35s CPU 6.88s WALL ( 1200 calls) fftw : 6.49s CPU 6.48s WALL ( 1200 calls)
betagx : 0.24s CPU 0.08s WALL ( 1 calls) betagx : 0.16s CPU 0.16s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.58s CPU 0.17s WALL ( 1 calls) nlinit : 0.41s CPU 0.41s WALL ( 1 calls)
init_dim : 0.04s CPU 0.05s WALL ( 1 calls) init_dim : 0.04s CPU 0.05s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.03s CPU 0.03s WALL ( 1 calls) from_restart : 0.03s CPU 0.03s WALL ( 1 calls)
strucf : 0.64s CPU 0.17s WALL ( 201 calls) strucf : 0.33s CPU 0.37s WALL ( 201 calls)
calbec : 0.09s CPU 0.02s WALL ( 201 calls) calbec : 0.02s CPU 0.02s WALL ( 201 calls)
CP : 1m46.58s CPU 0m53.19s WALL CP : 1m 8.71s CPU 1m 9.15s WALL
This run was terminated on: 19: 1:58 2Oct2016 This run was terminated on: 19:52: 8 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

94
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-1.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 1:58 Program CP v.6.0 starts on 5Feb2017 at 19:52: 8
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -66,7 +66,7 @@
Electronic states Electronic states
----------------- -----------------
Local Spin Density calculation Local Spin Density calculation
Number of Electron = 12 Number of Electrons= 12
Spins up = 7, occupations: Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations: Spins down = 5, occupations:
@ -242,22 +242,22 @@
Total Electronic Pressure (GPa) 184.91763 0 Total Electronic Pressure (GPa) 184.91763 0
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 2.544441253584065 0.0 0.00 11.231665727177 11.231665727177 11.231665727177 13.776106980761 0.0000 0.0000 0.0000 0.0000 1 2.544441253584065 0.0 0.00 11.231665727167 11.231665727167 11.231665727167 13.776106980752 0.0000 0.0000 0.0000 0.0000
2 7.028304435212998 0.0 0.00 3.080352501796 3.080352501796 3.080352501796 10.108656937009 0.0000 0.0000 0.0000 0.0000 2 7.028304435212998 0.0 0.00 3.080352501790 3.080352501790 3.080352501790 10.108656937003 0.0000 0.0000 0.0000 0.0000
3 10.603192624967038 0.0 0.00 -8.339735932317 -8.339735932317 -8.339735932317 2.263456692650 0.0000 0.0000 0.0000 0.0000 3 10.603192624967038 0.0 0.00 -8.339735932318 -8.339735932318 -8.339735932318 2.263456692649 0.0000 0.0000 0.0000 0.0000
4 10.386596832630541 0.0 0.00 -16.535428859522 -16.535428859522 -16.535428859522 -6.148832026891 0.0000 0.0000 0.0000 0.0000 4 10.386596832630541 0.0 0.00 -16.535428859522 -16.535428859522 -16.535428859522 -6.148832026891 0.0000 0.0000 0.0000 0.0000
5 7.957969921127853 0.0 0.00 -21.225408151154 -21.225408151154 -21.225408151154 -13.267438230027 0.0000 0.0000 0.0000 0.0000 5 7.957969921127853 0.0 0.00 -21.225408151154 -21.225408151154 -21.225408151154 -13.267438230027 0.0000 0.0000 0.0000 0.0000
6 5.698213093340295 0.0 0.00 -24.346802174791 -24.346802174791 -24.346802174791 -18.648589081450 0.0000 0.0000 0.0000 0.0000 6 5.698213093340295 0.0 0.00 -24.346802174791 -24.346802174791 -24.346802174791 -18.648589081450 0.0000 0.0000 0.0000 0.0000
7 3.943425477904910 0.0 0.00 -26.395800550038 -26.395800550038 -26.395800550038 -22.452375072133 0.0000 0.0000 0.0000 0.0000 7 3.943425477904910 0.0 0.00 -26.395800550038 -26.395800550038 -26.395800550038 -22.452375072133 0.0000 0.0000 0.0000 0.0000
8 2.632448817783268 0.0 0.00 -27.646024703783 -27.646024703783 -27.646024703783 -25.013575886000 0.0000 0.0000 0.0000 0.0000 8 2.632448817783268 0.0 0.00 -27.646024703783 -27.646024703783 -27.646024703783 -25.013575886000 0.0000 0.0000 0.0000 0.0000
9 1.775538534440682 0.0 0.00 -28.508978428219 -28.508978428219 -28.508978428219 -26.733439893778 0.0000 0.0000 0.0000 0.0000 9 1.775538534440682 0.0 0.00 -28.508978428219 -28.508978428219 -28.508978428219 -26.733439893779 0.0000 0.0000 0.0000 0.0000
10 1.272892014405903 0.0 0.00 -29.209566615746 -29.209566615746 -29.209566615746 -27.936674601340 0.0000 0.0000 0.0000 0.0000 10 1.272892014405903 0.0 0.00 -29.209566615746 -29.209566615746 -29.209566615746 -27.936674601340 0.0000 0.0000 0.0000 0.0000
11 0.965625294009185 0.0 0.00 -29.793229444761 -29.793229444761 -29.793229444761 -28.827604150751 0.0000 0.0000 0.0000 0.0000 11 0.965625294009185 0.0 0.00 -29.793229444761 -29.793229444761 -29.793229444761 -28.827604150751 0.0000 0.0000 0.0000 0.0000
12 0.744371172274949 0.0 0.00 -30.253525746614 -30.253525746614 -30.253525746614 -29.509154574339 0.0000 0.0000 0.0000 0.0000 12 0.744371172274949 0.0 0.00 -30.253525746614 -30.253525746614 -30.253525746614 -29.509154574339 0.0000 0.0000 0.0000 0.0000
13 0.562615938322531 0.0 0.00 -30.590766310175 -30.590766310175 -30.590766310175 -30.028150371853 0.0000 0.0000 0.0000 0.0000 13 0.562615938322531 0.0 0.00 -30.590766310175 -30.590766310175 -30.590766310175 -30.028150371853 0.0000 0.0000 0.0000 0.0000
14 0.410321439840864 0.0 0.00 -30.822479102542 -30.822479102542 -30.822479102542 -30.412157662702 0.0000 0.0000 0.0000 0.0000 14 0.410321439840864 0.0 0.00 -30.822479102542 -30.822479102542 -30.822479102542 -30.412157662701 0.0000 0.0000 0.0000 0.0000
15 0.289606473156260 0.0 0.00 -30.976456748278 -30.976456748278 -30.976456748278 -30.686850275121 0.0000 0.0000 0.0000 0.0000 15 0.289606473156260 0.0 0.00 -30.976456748278 -30.976456748278 -30.976456748278 -30.686850275121 0.0000 0.0000 0.0000 0.0000
16 0.201365324597364 0.0 0.00 -31.080404307183 -31.080404307183 -31.080404307183 -30.879038982585 0.0000 0.0000 0.0000 0.0000 16 0.201365324597364 0.0 0.00 -31.080404307183 -31.080404307183 -31.080404307183 -30.879038982586 0.0000 0.0000 0.0000 0.0000
17 0.141319817801599 0.0 0.00 -31.154714347810 -31.154714347810 -31.154714347810 -31.013394530008 0.0000 0.0000 0.0000 0.0000 17 0.141319817801599 0.0 0.00 -31.154714347810 -31.154714347810 -31.154714347810 -31.013394530008 0.0000 0.0000 0.0000 0.0000
18 0.101912069183665 0.0 0.00 -31.211069775609 -31.211069775609 -31.211069775609 -31.109157706425 0.0000 0.0000 0.0000 0.0000 18 0.101912069183665 0.0 0.00 -31.211069775609 -31.211069775609 -31.211069775609 -31.109157706425 0.0000 0.0000 0.0000 0.0000
19 0.075725282223621 0.0 0.00 -31.255076895865 -31.255076895865 -31.255076895865 -31.179351613642 0.0000 0.0000 0.0000 0.0000 19 0.075725282223621 0.0 0.00 -31.255076895865 -31.255076895865 -31.255076895865 -31.179351613642 0.0000 0.0000 0.0000 0.0000
@ -274,15 +274,15 @@
30 0.017062263487475 0.0 0.00 -31.461499573454 -31.461499573454 -31.461499573454 -31.444437309966 0.0000 0.0000 0.0000 0.0000 30 0.017062263487475 0.0 0.00 -31.461499573454 -31.461499573454 -31.461499573454 -31.444437309966 0.0000 0.0000 0.0000 0.0000
31 0.016478601488040 0.0 0.00 -31.474320480476 -31.474320480476 -31.474320480476 -31.457841878988 0.0000 0.0000 0.0000 0.0000 31 0.016478601488040 0.0 0.00 -31.474320480476 -31.474320480476 -31.474320480476 -31.457841878988 0.0000 0.0000 0.0000 0.0000
32 0.015951252497421 0.0 0.00 -31.486754877624 -31.486754877624 -31.486754877624 -31.470803625127 0.0000 0.0000 0.0000 0.0000 32 0.015951252497421 0.0 0.00 -31.486754877624 -31.486754877624 -31.486754877624 -31.470803625127 0.0000 0.0000 0.0000 0.0000
33 0.015474011954007 0.0 0.00 -31.498838771032 -31.498838771032 -31.498838771032 -31.483364759078 0.0000 0.0000 0.0000 0.0000 33 0.015474011954007 0.0 0.00 -31.498838771033 -31.498838771033 -31.498838771033 -31.483364759079 0.0000 0.0000 0.0000 0.0000
34 0.015041090184494 0.0 0.00 -31.510603171713 -31.510603171713 -31.510603171713 -31.495562081529 0.0000 0.0000 0.0000 0.0000 34 0.015041090184494 0.0 0.00 -31.510603171713 -31.510603171713 -31.510603171713 -31.495562081529 0.0000 0.0000 0.0000 0.0000
35 0.014650504172414 0.0 0.00 -31.522080043530 -31.522080043530 -31.522080043530 -31.507429539358 0.0000 0.0000 0.0000 0.0000 35 0.014650504172414 0.0 0.00 -31.522080043530 -31.522080043530 -31.522080043530 -31.507429539358 0.0000 0.0000 0.0000 0.0000
36 0.014304068374229 0.0 0.00 -31.533305701257 -31.533305701257 -31.533305701257 -31.519001632882 0.0000 0.0000 0.0000 0.0000 36 0.014304068374229 0.0 0.00 -31.533305701257 -31.533305701257 -31.533305701257 -31.519001632882 0.0000 0.0000 0.0000 0.0000
37 0.014004778793067 0.0 0.00 -31.544320087096 -31.544320087096 -31.544320087096 -31.530315308302 0.0000 0.0000 0.0000 0.0000 37 0.014004778793067 0.0 0.00 -31.544320087096 -31.544320087096 -31.544320087096 -31.530315308303 0.0000 0.0000 0.0000 0.0000
38 0.013753781055048 0.0 0.00 -31.555163195947 -31.555163195947 -31.555163195947 -31.541409414892 0.0000 0.0000 0.0000 0.0000 38 0.013753781055048 0.0 0.00 -31.555163195947 -31.555163195947 -31.555163195947 -31.541409414892 0.0000 0.0000 0.0000 0.0000
39 0.013548393333802 0.0 0.00 -31.565870591860 -31.565870591860 -31.565870591860 -31.552322198527 0.0000 0.0000 0.0000 0.0000 39 0.013548393333802 0.0 0.00 -31.565870591860 -31.565870591860 -31.565870591860 -31.552322198527 0.0000 0.0000 0.0000 0.0000
40 0.013381505559177 0.0 0.00 -31.576469372587 -31.576469372587 -31.576469372587 -31.563087867028 0.0000 0.0000 0.0000 0.0000 40 0.013381505559177 0.0 0.00 -31.576469372587 -31.576469372587 -31.576469372587 -31.563087867028 0.0000 0.0000 0.0000 0.0000
41 0.013242013238015 0.0 0.00 -31.586975185619 -31.586975185619 -31.586975185619 -31.573733172381 0.0000 0.0000 0.0000 0.0000 41 0.013242013238015 0.0 0.00 -31.586975185620 -31.586975185620 -31.586975185620 -31.573733172382 0.0000 0.0000 0.0000 0.0000
42 0.013115831180169 0.0 0.00 -31.597390426910 -31.597390426910 -31.597390426910 -31.584274595730 0.0000 0.0000 0.0000 0.0000 42 0.013115831180169 0.0 0.00 -31.597390426910 -31.597390426910 -31.597390426910 -31.584274595730 0.0000 0.0000 0.0000 0.0000
43 0.012987169882328 0.0 0.00 -31.607703645417 -31.607703645417 -31.607703645417 -31.594716475534 0.0000 0.0000 0.0000 0.0000 43 0.012987169882328 0.0 0.00 -31.607703645417 -31.607703645417 -31.607703645417 -31.594716475534 0.0000 0.0000 0.0000 0.0000
44 0.012839895982808 0.0 0.00 -31.617890089885 -31.617890089885 -31.617890089885 -31.605050193902 0.0000 0.0000 0.0000 0.0000 44 0.012839895982808 0.0 0.00 -31.617890089885 -31.617890089885 -31.617890089885 -31.605050193902 0.0000 0.0000 0.0000 0.0000
@ -319,7 +319,7 @@
-31.46 -18.56 -12.39 -11.46 -9.62 -31.46 -18.56 -12.39 -11.46 -9.62
Allocated memory (kb) = 110872 Allocated memory (kb) = 110208
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -357,8 +357,8 @@
1 0.00E+00 0.0000E+00 1 0.00E+00 0.0000E+00
50 0.010915740337841 0.0 0.00 -31.673846916682 -31.673846916682 -31.673846916682 -31.662931176344 0.0000 0.0000 0.0000 0.0000 50 0.010915740337841 0.0 0.00 -31.673846916682 -31.673846916682 -31.673846916682 -31.662931176344 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.034 sec. restart file written in 0.167 sec.
@ -377,61 +377,61 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 6.64s CPU 2.34s WALL ( 1 calls) initialize : 6.12s CPU 6.16s WALL ( 1 calls)
main_loop : 50.44s CPU 36.90s WALL ( 50 calls) main_loop : 38.36s CPU 38.45s WALL ( 50 calls)
cpr_total : 50.48s CPU 37.02s WALL ( 1 calls) cpr_total : 38.39s CPU 38.66s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
Called by CPR: Called by CPR:
cpr_md : 50.48s CPU 37.02s WALL ( 50 calls) cpr_md : 38.39s CPU 38.66s WALL ( 50 calls)
move_electro : 48.88s CPU 36.14s WALL ( 50 calls) move_electro : 37.68s CPU 37.70s WALL ( 50 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 8.43s CPU 6.29s WALL ( 51 calls) rhoofr : 6.04s CPU 6.07s WALL ( 51 calls)
vofrho : 33.87s CPU 27.60s WALL ( 51 calls) vofrho : 29.53s CPU 29.54s WALL ( 51 calls)
dforce : 4.38s CPU 1.24s WALL ( 306 calls) dforce : 1.00s CPU 1.00s WALL ( 306 calls)
calphi : 0.13s CPU 0.03s WALL ( 51 calls) calphi : 0.03s CPU 0.03s WALL ( 51 calls)
newd : 2.31s CPU 1.51s WALL ( 51 calls) newd : 1.63s CPU 1.63s WALL ( 51 calls)
nlfl : 0.00s CPU 0.00s WALL ( 51 calls) nlfl : 0.00s CPU 0.00s WALL ( 51 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.05s CPU 0.01s WALL ( 102 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 102 calls)
rsg : 0.00s CPU 0.00s WALL ( 102 calls) rsg : 0.00s CPU 0.00s WALL ( 102 calls)
rhoset : 0.07s CPU 0.02s WALL ( 102 calls) rhoset : 0.02s CPU 0.02s WALL ( 102 calls)
sigset : 0.07s CPU 0.02s WALL ( 102 calls) sigset : 0.02s CPU 0.02s WALL ( 102 calls)
tauset : 0.07s CPU 0.02s WALL ( 102 calls) tauset : 0.02s CPU 0.02s WALL ( 102 calls)
ortho : 0.72s CPU 0.18s WALL ( 51 calls) ortho : 0.17s CPU 0.17s WALL ( 51 calls)
updatc : 0.05s CPU 0.01s WALL ( 51 calls) updatc : 0.01s CPU 0.01s WALL ( 51 calls)
Small boxes: Small boxes:
rhov : 0.50s CPU 0.50s WALL ( 51 calls) rhov : 0.44s CPU 0.44s WALL ( 51 calls)
fftb : 1.01s CPU 0.77s WALL ( 3162 calls) fftb : 0.83s CPU 0.83s WALL ( 3162 calls)
Low-level routines: Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 51 calls) prefor : 0.01s CPU 0.01s WALL ( 51 calls)
nlfq : 0.66s CPU 0.17s WALL ( 51 calls) nlfq : 0.17s CPU 0.17s WALL ( 51 calls)
nlsm1 : 0.44s CPU 0.11s WALL ( 154 calls) nlsm1 : 0.11s CPU 0.11s WALL ( 154 calls)
nlsm2 : 0.66s CPU 0.17s WALL ( 51 calls) nlsm2 : 0.17s CPU 0.17s WALL ( 51 calls)
fft : 8.70s CPU 5.92s WALL ( 1173 calls) fft : 6.30s CPU 6.30s WALL ( 1173 calls)
ffts : 0.86s CPU 0.24s WALL ( 102 calls) ffts : 0.25s CPU 0.25s WALL ( 102 calls)
fftw : 4.02s CPU 1.46s WALL ( 918 calls) fftw : 1.25s CPU 1.25s WALL ( 918 calls)
betagx : 3.15s CPU 0.85s WALL ( 1 calls) betagx : 3.10s CPU 3.09s WALL ( 1 calls)
qradx : 1.96s CPU 0.56s WALL ( 1 calls) qradx : 1.74s CPU 1.74s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls) gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 5.57s CPU 1.55s WALL ( 1 calls) nlinit : 5.31s CPU 5.32s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls) init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.04s CPU 0.03s WALL ( 1 calls) newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
from_scratch : 1.03s CPU 0.76s WALL ( 1 calls) from_scratch : 0.79s CPU 0.81s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.00s WALL ( 52 calls) calbec : 0.00s CPU 0.00s WALL ( 52 calls)
CP : 57.16s CPU 39.41s WALL CP : 44.56s CPU 44.87s WALL
This run was terminated on: 19: 2:38 2Oct2016 This run was terminated on: 19:52:53 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

138
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@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 2:38 Program CP v.6.0 starts on 5Feb2017 at 19:52:53
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -65,7 +65,7 @@
Electronic states Electronic states
----------------- -----------------
Local Spin Density calculation Local Spin Density calculation
Number of Electron = 12 Number of Electrons= 12
Spins up = 7, occupations: Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations: Spins down = 5, occupations:
@ -240,8 +240,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/o2_53.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file read in 0.019 sec. restart file read in 0.028 sec.
formf: eself= 28.72384 formf: eself= 28.72384
@ -251,7 +251,7 @@
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
51 0.010896714091859 0.0 1.21 -31.681842616249 -31.681842616249 -31.681831127617 -31.670934413525 0.0000 0.0000 0.0000 0.0000 51 0.010896714091859 0.0 1.21 -31.681842616249 -31.681842616249 -31.681831127617 -31.670934413525 0.0000 0.0000 0.0000 0.0000
52 0.015129597786332 0.0 8.29 -31.691485388942 -31.691485388942 -31.691406663087 -31.676277065300 0.0000 0.0000 0.0000 0.0000 52 0.015129597786332 0.0 8.29 -31.691485388942 -31.691485388942 -31.691406663086 -31.676277065300 0.0000 0.0000 0.0000 0.0000
53 0.018547746352210 0.0 15.04 -31.701866474372 -31.701866474372 -31.701723592636 -31.683175846284 0.0000 0.0000 0.0000 0.0000 53 0.018547746352210 0.0 15.04 -31.701866474372 -31.701866474372 -31.701723592636 -31.683175846284 0.0000 0.0000 0.0000 0.0000
54 0.020804436508753 0.0 17.84 -31.712185194548 -31.712185194548 -31.712015747429 -31.691211310920 0.0000 0.0000 0.0000 0.0000 54 0.020804436508753 0.0 17.84 -31.712185194548 -31.712185194548 -31.712015747429 -31.691211310920 0.0000 0.0000 0.0000 0.0000
55 0.021786282064626 0.0 16.65 -31.721818459794 -31.721818459794 -31.721660306057 -31.699874023992 0.0000 0.0000 0.0000 0.0000 55 0.021786282064626 0.0 16.65 -31.721818459794 -31.721818459794 -31.721660306057 -31.699874023992 0.0000 0.0000 0.0000 0.0000
@ -265,7 +265,7 @@
63 0.005783771185013 0.0 4.02 -31.754306437774 -31.754306437774 -31.754268225746 -31.748484454561 0.0000 0.0000 0.0000 0.0000 63 0.005783771185013 0.0 4.02 -31.754306437774 -31.754306437774 -31.754268225746 -31.748484454561 0.0000 0.0000 0.0000 0.0000
64 0.004035895364526 0.0 3.60 -31.754503381434 -31.754503381434 -31.754469181271 -31.750433285906 0.0000 0.0000 0.0000 0.0000 64 0.004035895364526 0.0 3.60 -31.754503381434 -31.754503381434 -31.754469181271 -31.750433285906 0.0000 0.0000 0.0000 0.0000
65 0.002679820150983 0.0 2.94 -31.754472127158 -31.754472127158 -31.754444153849 -31.751764333698 0.0000 0.0000 0.0000 0.0000 65 0.002679820150983 0.0 2.94 -31.754472127158 -31.754472127158 -31.754444153849 -31.751764333698 0.0000 0.0000 0.0000 0.0000
66 0.001686594675691 0.0 2.17 -31.754335564938 -31.754335564938 -31.754314905056 -31.752628310381 0.0000 0.0000 0.0000 0.0000 66 0.001686594675691 0.0 2.17 -31.754335564938 -31.754335564938 -31.754314905057 -31.752628310381 0.0000 0.0000 0.0000 0.0000
67 0.001005905186147 0.0 1.45 -31.754179877215 -31.754179877215 -31.754166064735 -31.753160159549 0.0000 0.0000 0.0000 0.0000 67 0.001005905186147 0.0 1.45 -31.754179877215 -31.754179877215 -31.754166064735 -31.753160159549 0.0000 0.0000 0.0000 0.0000
68 0.000576676864913 0.0 0.90 -31.754057800917 -31.754057800917 -31.754049259905 -31.753472583040 0.0000 0.0000 0.0000 0.0000 68 0.000576676864913 0.0 0.90 -31.754057800917 -31.754057800917 -31.754049259905 -31.753472583040 0.0000 0.0000 0.0000 0.0000
69 0.000335755636748 0.0 0.54 -31.753994177847 -31.753994177847 -31.753989038988 -31.753653283351 0.0000 0.0000 0.0000 0.0000 69 0.000335755636748 0.0 0.54 -31.753994177847 -31.753994177847 -31.753989038988 -31.753653283351 0.0000 0.0000 0.0000 0.0000
@ -277,28 +277,28 @@
75 0.000286517540708 0.0 0.23 -31.754531095448 -31.754531095448 -31.754528868671 -31.754242351131 0.0000 0.0000 0.0000 0.0000 75 0.000286517540708 0.0 0.23 -31.754531095448 -31.754531095448 -31.754528868671 -31.754242351131 0.0000 0.0000 0.0000 0.0000
76 0.000290944426935 0.0 0.21 -31.754652774613 -31.754652774613 -31.754650746521 -31.754359802094 0.0000 0.0000 0.0000 0.0000 76 0.000290944426935 0.0 0.21 -31.754652774613 -31.754652774613 -31.754650746521 -31.754359802094 0.0000 0.0000 0.0000 0.0000
77 0.000280989013551 0.0 0.17 -31.754758232956 -31.754758232956 -31.754756573020 -31.754475584007 0.0000 0.0000 0.0000 0.0000 77 0.000280989013551 0.0 0.17 -31.754758232956 -31.754758232956 -31.754756573020 -31.754475584007 0.0000 0.0000 0.0000 0.0000
78 0.000259256703581 0.0 0.13 -31.754844938337 -31.754844938337 -31.754843721518 -31.754584464814 0.0000 0.0000 0.0000 0.0000 78 0.000259256703581 0.0 0.13 -31.754844938337 -31.754844938337 -31.754843721518 -31.754584464815 0.0000 0.0000 0.0000 0.0000
79 0.000229482403222 0.0 0.09 -31.754912857249 -31.754912857249 -31.754912048804 -31.754682566401 0.0000 0.0000 0.0000 0.0000 79 0.000229482403222 0.0 0.09 -31.754912857249 -31.754912857249 -31.754912048804 -31.754682566400 0.0000 0.0000 0.0000 0.0000
80 0.000195506585951 0.0 0.05 -31.754963578125 -31.754963578125 -31.754963075441 -31.754767568855 0.0000 0.0000 0.0000 0.0000 80 0.000195506585951 0.0 0.05 -31.754963578125 -31.754963578125 -31.754963075441 -31.754767568855 0.0000 0.0000 0.0000 0.0000
81 0.000160680278905 0.0 0.03 -31.754999578129 -31.754999578129 -31.754999267460 -31.754838587181 0.0000 0.0000 0.0000 0.0000 81 0.000160680278905 0.0 0.03 -31.754999578129 -31.754999578129 -31.754999267460 -31.754838587181 0.0000 0.0000 0.0000 0.0000
82 0.000127610389397 0.0 0.02 -31.755023726770 -31.755023726770 -31.755023518940 -31.754895908551 0.0000 0.0000 0.0000 0.0000 82 0.000127610389397 0.0 0.02 -31.755023726770 -31.755023726770 -31.755023518940 -31.754895908551 0.0000 0.0000 0.0000 0.0000
83 0.000098096895619 0.0 0.02 -31.755038937271 -31.755038937271 -31.755038775138 -31.754940678242 0.0000 0.0000 0.0000 0.0000 83 0.000098096895619 0.0 0.02 -31.755038937271 -31.755038937271 -31.755038775138 -31.754940678242 0.0000 0.0000 0.0000 0.0000
84 0.000073160835634 0.0 0.02 -31.755047895851 -31.755047895851 -31.755047747185 -31.754974586349 0.0000 0.0000 0.0000 0.0000 84 0.000073160835634 0.0 0.02 -31.755047895851 -31.755047895851 -31.755047747185 -31.754974586349 0.0000 0.0000 0.0000 0.0000
85 0.000053134347295 0.0 0.02 -31.755052852943 -31.755052852943 -31.755052702960 -31.754999568613 0.0000 0.0000 0.0000 0.0000 85 0.000053134347295 0.0 0.02 -31.755052852943 -31.755052852943 -31.755052702960 -31.754999568612 0.0000 0.0000 0.0000 0.0000
86 0.000037809959223 0.0 0.02 -31.755055520769 -31.755055520769 -31.755055368105 -31.755017558146 0.0000 0.0000 0.0000 0.0000 86 0.000037809959223 0.0 0.02 -31.755055520769 -31.755055520769 -31.755055368106 -31.755017558146 0.0000 0.0000 0.0000 0.0000
87 0.000026626584410 0.0 0.02 -31.755057091610 -31.755057091610 -31.755056944358 -31.755030317774 0.0000 0.0000 0.0000 0.0000 87 0.000026626584410 0.0 0.02 -31.755057091610 -31.755057091610 -31.755056944358 -31.755030317774 0.0000 0.0000 0.0000 0.0000
88 0.000018848931048 0.0 0.01 -31.755058319834 -31.755058319834 -31.755058189308 -31.755039340377 0.0000 0.0000 0.0000 0.0000 88 0.000018848931048 0.0 0.01 -31.755058319834 -31.755058319834 -31.755058189308 -31.755039340377 0.0000 0.0000 0.0000 0.0000
89 0.000013704816592 0.0 0.01 -31.755059632862 -31.755059632862 -31.755059527109 -31.755045822292 0.0000 0.0000 0.0000 0.0000 89 0.000013704816592 0.0 0.01 -31.755059632862 -31.755059632862 -31.755059527109 -31.755045822292 0.0000 0.0000 0.0000 0.0000
90 0.000010472046321 0.0 0.01 -31.755061209236 -31.755061209236 -31.755061129711 -31.755050657665 0.0000 0.0000 0.0000 0.0000 90 0.000010472046321 0.0 0.01 -31.755061209236 -31.755061209236 -31.755061129711 -31.755050657665 0.0000 0.0000 0.0000 0.0000
91 0.000008527313788 0.0 0.01 -31.755063053877 -31.755063053877 -31.755062996355 -31.755054469041 0.0000 0.0000 0.0000 0.0000 91 0.000008527313788 0.0 0.01 -31.755063053877 -31.755063053877 -31.755062996355 -31.755054469042 0.0000 0.0000 0.0000 0.0000
92 0.000007371730697 0.0 0.00 -31.755065084547 -31.755065084547 -31.755065042296 -31.755057670566 0.0000 0.0000 0.0000 0.0000 92 0.000007371730697 0.0 0.00 -31.755065084548 -31.755065084548 -31.755065042297 -31.755057670566 0.0000 0.0000 0.0000 0.0000
93 0.000006639139508 0.0 0.00 -31.755067170267 -31.755067170267 -31.755067136838 -31.755060497698 0.0000 0.0000 0.0000 0.0000 93 0.000006639139508 0.0 0.00 -31.755067170267 -31.755067170267 -31.755067136838 -31.755060497698 0.0000 0.0000 0.0000 0.0000
94 0.000006087916639 0.0 0.00 -31.755069182492 -31.755069182492 -31.755069152958 -31.755063065041 0.0000 0.0000 0.0000 0.0000 94 0.000006087916639 0.0 0.00 -31.755069182493 -31.755069182493 -31.755069152958 -31.755063065041 0.0000 0.0000 0.0000 0.0000
95 0.000005579099970 0.0 0.00 -31.755071022472 -31.755071022472 -31.755070993584 -31.755065414484 0.0000 0.0000 0.0000 0.0000 95 0.000005579099970 0.0 0.00 -31.755071022472 -31.755071022472 -31.755070993584 -31.755065414484 0.0000 0.0000 0.0000 0.0000
96 0.000005048179205 0.0 0.00 -31.755072634032 -31.755072634032 -31.755072604154 -31.755067555974 0.0000 0.0000 0.0000 0.0000 96 0.000005048179205 0.0 0.00 -31.755072634032 -31.755072634032 -31.755072604154 -31.755067555975 0.0000 0.0000 0.0000 0.0000
97 0.000004478621996 0.0 0.00 -31.755073983649 -31.755073983649 -31.755073952728 -31.755069474106 0.0000 0.0000 0.0000 0.0000 97 0.000004478621996 0.0 0.00 -31.755073983649 -31.755073983649 -31.755073952728 -31.755069474106 0.0000 0.0000 0.0000 0.0000
98 0.000003881526152 0.0 0.00 -31.755075069079 -31.755075069079 -31.755075038384 -31.755071156858 0.0000 0.0000 0.0000 0.0000 98 0.000003881526152 0.0 0.00 -31.755075069078 -31.755075069078 -31.755075038384 -31.755071156858 0.0000 0.0000 0.0000 0.0000
99 0.000003281409229 0.0 0.00 -31.755075907831 -31.755075907831 -31.755075879248 -31.755072597838 0.0000 0.0000 0.0000 0.0000 99 0.000003281409229 0.0 0.00 -31.755075907831 -31.755075907831 -31.755075879248 -31.755072597839 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100 * Physical Quantities at step: 100
@ -334,7 +334,7 @@
-31.16 -18.71 -12.41 -11.25 -11.25 -31.16 -18.71 -12.41 -11.25 -11.25
Allocated memory (kb) = 110872 Allocated memory (kb) = 94176
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -372,24 +372,24 @@
1 2.62E-03 1.1999E-04 1 2.62E-03 1.1999E-04
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.000002706264747 0.0 0.00 -31.755076531187 -31.755076531187 -31.755076506331 -31.755073800066 0.0000 0.0000 0.0000 0.0000 100 0.000002706264747 0.0 0.00 -31.755076531188 -31.755076531188 -31.755076506331 -31.755073800066 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.031 sec. restart file written in 0.085 sec.
101 0.000002180619279 0.0 0.00 -31.755076983159 -31.755076983159 -31.755076962756 -31.755074782137 0.0000 0.0000 0.0000 0.0000 101 0.000002180619279 0.0 0.00 -31.755076983159 -31.755076983159 -31.755076962756 -31.755074782137 0.0000 0.0000 0.0000 0.0000
102 0.000001721426504 0.0 0.00 -31.755077301769 -31.755077301769 -31.755077285572 -31.755075564146 0.0000 0.0000 0.0000 0.0000 102 0.000001721426504 0.0 0.00 -31.755077301769 -31.755077301769 -31.755077285572 -31.755075564146 0.0000 0.0000 0.0000 0.0000
103 0.000001336802611 0.0 0.00 -31.755077525785 -31.755077525785 -31.755077512897 -31.755076176095 0.0000 0.0000 0.0000 0.0000 103 0.000001336802611 0.0 0.00 -31.755077525785 -31.755077525785 -31.755077512897 -31.755076176095 0.0000 0.0000 0.0000 0.0000
104 0.000001026990208 0.0 0.00 -31.755077686230 -31.755077686230 -31.755077675540 -31.755076648549 0.0000 0.0000 0.0000 0.0000 104 0.000001026990208 0.0 0.00 -31.755077686230 -31.755077686230 -31.755077675539 -31.755076648549 0.0000 0.0000 0.0000 0.0000
105 0.000000786442261 0.0 0.00 -31.755077806906 -31.755077806906 -31.755077797395 -31.755077010953 0.0000 0.0000 0.0000 0.0000 105 0.000000786442261 0.0 0.00 -31.755077806906 -31.755077806906 -31.755077797395 -31.755077010953 0.0000 0.0000 0.0000 0.0000
106 0.000000606036798 0.0 0.00 -31.755077906258 -31.755077906258 -31.755077897156 -31.755077291119 0.0000 0.0000 0.0000 0.0000 106 0.000000606036798 0.0 0.00 -31.755077906258 -31.755077906258 -31.755077897156 -31.755077291119 0.0000 0.0000 0.0000 0.0000
107 0.000000474934947 0.0 0.00 -31.755077990053 -31.755077990053 -31.755077980884 -31.755077505949 0.0000 0.0000 0.0000 0.0000 107 0.000000474934947 0.0 0.00 -31.755077990053 -31.755077990053 -31.755077980884 -31.755077505949 0.0000 0.0000 0.0000 0.0000
108 0.000000382012011 0.0 0.00 -31.755078072047 -31.755078072047 -31.755078062648 -31.755077680636 0.0000 0.0000 0.0000 0.0000 108 0.000000382012011 0.0 0.00 -31.755078072047 -31.755078072047 -31.755078062648 -31.755077680636 0.0000 0.0000 0.0000 0.0000
109 0.000000316919487 0.0 0.00 -31.755078149926 -31.755078149926 -31.755078140411 -31.755077823491 0.0000 0.0000 0.0000 0.0000 109 0.000000316919487 0.0 0.00 -31.755078149926 -31.755078149926 -31.755078140410 -31.755077823491 0.0000 0.0000 0.0000 0.0000
110 0.000000270795779 0.0 0.00 -31.755078224815 -31.755078224815 -31.755078215479 -31.755077944683 0.0000 0.0000 0.0000 0.0000 110 0.000000270795779 0.0 0.00 -31.755078224814 -31.755078224814 -31.755078215478 -31.755077944683 0.0000 0.0000 0.0000 0.0000
111 0.000000236620307 0.0 0.00 -31.755078294321 -31.755078294321 -31.755078285507 -31.755078048887 0.0000 0.0000 0.0000 0.0000 111 0.000000236620307 0.0 0.00 -31.755078294321 -31.755078294321 -31.755078285508 -31.755078048887 0.0000 0.0000 0.0000 0.0000
112 0.000000209253869 0.0 0.00 -31.755078359733 -31.755078359733 -31.755078351701 -31.755078142447 0.0000 0.0000 0.0000 0.0000 112 0.000000209253869 0.0 0.00 -31.755078359733 -31.755078359733 -31.755078351701 -31.755078142447 0.0000 0.0000 0.0000 0.0000
113 0.000000185266442 0.0 0.00 -31.755078418789 -31.755078418789 -31.755078411645 -31.755078226378 0.0000 0.0000 0.0000 0.0000 113 0.000000185266442 0.0 0.00 -31.755078418788 -31.755078418788 -31.755078411645 -31.755078226378 0.0000 0.0000 0.0000 0.0000
114 0.000000162660265 0.0 0.00 -31.755078468751 -31.755078468751 -31.755078462452 -31.755078299792 0.0000 0.0000 0.0000 0.0000 114 0.000000162660265 0.0 0.00 -31.755078468751 -31.755078468751 -31.755078462452 -31.755078299792 0.0000 0.0000 0.0000 0.0000
115 0.000000140557169 0.0 0.00 -31.755078507892 -31.755078507892 -31.755078502292 -31.755078361735 0.0000 0.0000 0.0000 0.0000 115 0.000000140557169 0.0 0.00 -31.755078507892 -31.755078507892 -31.755078502292 -31.755078361735 0.0000 0.0000 0.0000 0.0000
116 0.000000118878761 0.0 0.00 -31.755078540261 -31.755078540261 -31.755078535175 -31.755078416296 0.0000 0.0000 0.0000 0.0000 116 0.000000118878761 0.0 0.00 -31.755078540261 -31.755078540261 -31.755078535175 -31.755078416296 0.0000 0.0000 0.0000 0.0000
@ -399,7 +399,7 @@
120 0.000000046456816 0.0 0.00 -31.755078598784 -31.755078598784 -31.755078594532 -31.755078548075 0.0000 0.0000 0.0000 0.0000 120 0.000000046456816 0.0 0.00 -31.755078598784 -31.755078598784 -31.755078594532 -31.755078548075 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.464568D-07 0.1D-05 0.780020D-08 0.1D-07 0.000000D+00 0.1D-02 MAIN: 0.464568D-07 0.1D-05 0.780012D-08 0.1D-07 0.000000D+00 0.1D-02
MAIN: convergence achieved for system relaxation MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 121 * Physical Quantities at step: 121
@ -429,7 +429,7 @@
-31.16 -18.71 -12.41 -11.24 -11.24 -31.16 -18.71 -12.41 -11.24 -11.24
Allocated memory (kb) = 110872 Allocated memory (kb) = 94372
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -465,14 +465,14 @@
Partial temperatures (for each ionic specie) Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.) Species Temp (K) Mean Square Displacement (a.u.)
1 4.31E-04 1.2297E-04 1 4.31E-04 1.2297E-04
121 0.000000034314302 0.0 0.00 -31.755078604289 -31.755078604289 -31.755078600195 -31.755078565881 0.0000 0.0000 0.0000 0.0000 121 0.000000034314302 0.0 0.00 -31.755078604290 -31.755078604290 -31.755078600195 -31.755078565881 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.343143D-07 0.1D-05 0.550513D-08 0.1D-07 0.000000D+00 0.1D-02 MAIN: 0.343143D-07 0.1D-05 0.550535D-08 0.1D-07 0.000000D+00 0.1D-02
MAIN: convergence achieved for system relaxation MAIN: convergence achieved for system relaxation
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.036 sec. restart file written in 0.064 sec.
@ -491,61 +491,61 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 5.28s CPU 1.42s WALL ( 1 calls) initialize : 5.39s CPU 5.42s WALL ( 1 calls)
main_loop : 70.73s CPU 51.62s WALL ( 71 calls) main_loop : 54.73s CPU 55.35s WALL ( 71 calls)
cpr_total : 70.79s CPU 51.79s WALL ( 1 calls) cpr_total : 54.79s CPU 55.56s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.05s CPU 0.03s WALL ( 1 calls) init_readfil : 0.04s CPU 0.05s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 70.79s CPU 51.79s WALL ( 71 calls) cpr_md : 54.79s CPU 55.56s WALL ( 71 calls)
move_electro : 68.20s CPU 50.54s WALL ( 71 calls) move_electro : 53.75s CPU 54.27s WALL ( 71 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 11.70s CPU 8.57s WALL ( 71 calls) rhoofr : 8.46s CPU 8.50s WALL ( 71 calls)
vofrho : 46.24s CPU 37.87s WALL ( 71 calls) vofrho : 41.28s CPU 41.75s WALL ( 71 calls)
dforce : 5.89s CPU 1.65s WALL ( 426 calls) dforce : 1.40s CPU 1.40s WALL ( 426 calls)
calphi : 0.18s CPU 0.05s WALL ( 71 calls) calphi : 0.05s CPU 0.05s WALL ( 71 calls)
newd : 3.18s CPU 2.12s WALL ( 71 calls) newd : 2.27s CPU 2.27s WALL ( 71 calls)
nlfl : 0.01s CPU 0.00s WALL ( 71 calls) nlfl : 0.00s CPU 0.00s WALL ( 71 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.04s CPU 0.01s WALL ( 142 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 142 calls)
rsg : 0.01s CPU 0.00s WALL ( 142 calls) rsg : 0.00s CPU 0.00s WALL ( 142 calls)
rhoset : 0.11s CPU 0.03s WALL ( 142 calls) rhoset : 0.03s CPU 0.03s WALL ( 142 calls)
sigset : 0.10s CPU 0.03s WALL ( 142 calls) sigset : 0.03s CPU 0.03s WALL ( 142 calls)
tauset : 0.10s CPU 0.03s WALL ( 142 calls) tauset : 0.03s CPU 0.03s WALL ( 142 calls)
ortho : 0.97s CPU 0.24s WALL ( 71 calls) ortho : 0.24s CPU 0.24s WALL ( 71 calls)
updatc : 0.07s CPU 0.02s WALL ( 71 calls) updatc : 0.02s CPU 0.02s WALL ( 71 calls)
Small boxes: Small boxes:
rhov : 0.67s CPU 0.67s WALL ( 71 calls) rhov : 0.61s CPU 0.62s WALL ( 71 calls)
fftb : 1.39s CPU 1.06s WALL ( 4402 calls) fftb : 1.16s CPU 1.16s WALL ( 4402 calls)
Low-level routines: Low-level routines:
prefor : 0.03s CPU 0.01s WALL ( 143 calls) prefor : 0.02s CPU 0.02s WALL ( 143 calls)
nlfq : 0.92s CPU 0.23s WALL ( 71 calls) nlfq : 0.23s CPU 0.23s WALL ( 71 calls)
nlsm1 : 0.60s CPU 0.15s WALL ( 214 calls) nlsm1 : 0.15s CPU 0.15s WALL ( 214 calls)
nlsm2 : 0.91s CPU 0.23s WALL ( 71 calls) nlsm2 : 0.23s CPU 0.23s WALL ( 71 calls)
fft : 11.86s CPU 8.21s WALL ( 1633 calls) fft : 8.80s CPU 8.80s WALL ( 1633 calls)
ffts : 1.17s CPU 0.34s WALL ( 142 calls) ffts : 0.35s CPU 0.35s WALL ( 142 calls)
fftw : 5.46s CPU 1.96s WALL ( 1278 calls) fftw : 1.75s CPU 1.76s WALL ( 1278 calls)
betagx : 2.97s CPU 0.76s WALL ( 1 calls) betagx : 3.10s CPU 3.10s WALL ( 1 calls)
qradx : 1.75s CPU 0.46s WALL ( 1 calls) qradx : 1.76s CPU 1.76s WALL ( 1 calls)
nlinit : 5.19s CPU 1.36s WALL ( 1 calls) nlinit : 5.33s CPU 5.34s WALL ( 1 calls)
init_dim : 0.02s CPU 0.02s WALL ( 1 calls) init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.04s CPU 0.03s WALL ( 1 calls) newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
from_restart : 0.03s CPU 0.01s WALL ( 1 calls) from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.05s CPU 0.02s WALL ( 72 calls) strucf : 0.02s CPU 0.02s WALL ( 72 calls)
calbec : 0.00s CPU 0.00s WALL ( 72 calls) calbec : 0.00s CPU 0.00s WALL ( 72 calls)
CP : 1m16.11s CPU 0m53.27s WALL CP : 1m 0.23s CPU 1m 1.04s WALL
This run was terminated on: 19: 3:31 2Oct2016 This run was terminated on: 19:53:54 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

88
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-3.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 3:31 Program CP v.6.0 starts on 5Feb2017 at 19:53:54
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -64,7 +64,7 @@
Electronic states Electronic states
----------------- -----------------
Local Spin Density calculation Local Spin Density calculation
Number of Electron = 12 Number of Electrons= 12
Spins up = 7, occupations: Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations: Spins down = 5, occupations:
@ -239,8 +239,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/o2_53.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file read in 0.019 sec. restart file read in 0.028 sec.
formf: eself= 28.72384 formf: eself= 28.72384
@ -255,9 +255,9 @@
125 0.000000031555875 0.0 0.00 -31.755078614315 -31.755078614315 -31.755078604995 -31.755078573439 0.0000 0.0000 0.0000 0.0000 125 0.000000031555875 0.0 0.00 -31.755078614315 -31.755078614315 -31.755078604995 -31.755078573439 0.0000 0.0000 0.0000 0.0000
126 0.000000030716340 0.0 0.00 -31.755078615618 -31.755078615618 -31.755078604715 -31.755078573998 0.0000 0.0000 0.0000 0.0000 126 0.000000030716340 0.0 0.00 -31.755078615618 -31.755078615618 -31.755078604715 -31.755078573998 0.0000 0.0000 0.0000 0.0000
127 0.000000029525252 0.0 0.00 -31.755078615783 -31.755078615783 -31.755078603256 -31.755078573731 0.0000 0.0000 0.0000 0.0000 127 0.000000029525252 0.0 0.00 -31.755078615783 -31.755078615783 -31.755078603256 -31.755078573731 0.0000 0.0000 0.0000 0.0000
128 0.000000028275212 0.0 0.00 -31.755078615943 -31.755078615943 -31.755078601727 -31.755078573452 0.0000 0.0000 0.0000 0.0000 128 0.000000028275212 0.0 0.00 -31.755078615942 -31.755078615942 -31.755078601727 -31.755078573451 0.0000 0.0000 0.0000 0.0000
129 0.000000027265328 0.0 0.00 -31.755078615958 -31.755078615958 -31.755078599983 -31.755078572718 0.0000 0.0000 0.0000 0.0000 129 0.000000027265328 0.0 0.00 -31.755078615958 -31.755078615958 -31.755078599983 -31.755078572718 0.0000 0.0000 0.0000 0.0000
130 0.000000026768578 0.0 0.00 -31.755078616481 -31.755078616481 -31.755078598706 -31.755078571937 0.0000 0.0000 0.0000 0.0000 130 0.000000026768578 0.0 0.00 -31.755078616481 -31.755078616481 -31.755078598705 -31.755078571937 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 131 * Physical Quantities at step: 131
Pressure of Nuclei (GPa) 0.00000 131 Pressure of Nuclei (GPa) 0.00000 131
@ -286,7 +286,7 @@
-31.16 -18.71 -12.41 -11.24 -11.24 -31.16 -18.71 -12.41 -11.24 -11.24
Allocated memory (kb) = 110872 Allocated memory (kb) = 110208
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -324,8 +324,8 @@
1 2.06E-03 1.2457E-04 1 2.06E-03 1.2457E-04
131 0.000000026992753 0.0 0.00 -31.755078619099 -31.755078619099 -31.755078599551 -31.755078572559 0.0000 0.0000 0.0000 0.0000 131 0.000000026992753 0.0 0.00 -31.755078619099 -31.755078619099 -31.755078599551 -31.755078572559 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.028 sec. restart file written in 0.064 sec.
@ -344,61 +344,61 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 5.53s CPU 1.57s WALL ( 1 calls) initialize : 5.37s CPU 5.40s WALL ( 1 calls)
main_loop : 10.12s CPU 7.29s WALL ( 10 calls) main_loop : 7.71s CPU 7.76s WALL ( 10 calls)
cpr_total : 10.14s CPU 7.33s WALL ( 1 calls) cpr_total : 7.74s CPU 7.84s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.05s CPU 0.03s WALL ( 1 calls) init_readfil : 0.03s CPU 0.05s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 10.14s CPU 7.33s WALL ( 10 calls) cpr_md : 7.74s CPU 7.84s WALL ( 10 calls)
move_electro : 9.77s CPU 7.14s WALL ( 10 calls) move_electro : 7.57s CPU 7.61s WALL ( 10 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 1.66s CPU 1.20s WALL ( 10 calls) rhoofr : 1.20s CPU 1.22s WALL ( 10 calls)
vofrho : 6.66s CPU 5.37s WALL ( 10 calls) vofrho : 5.81s CPU 5.82s WALL ( 10 calls)
dforce : 0.81s CPU 0.22s WALL ( 60 calls) dforce : 0.20s CPU 0.20s WALL ( 60 calls)
calphi : 0.03s CPU 0.01s WALL ( 10 calls) calphi : 0.01s CPU 0.01s WALL ( 10 calls)
newd : 0.47s CPU 0.30s WALL ( 10 calls) newd : 0.32s CPU 0.32s WALL ( 10 calls)
nlfl : 0.00s CPU 0.00s WALL ( 10 calls) nlfl : 0.00s CPU 0.00s WALL ( 10 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 20 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 20 calls)
rsg : 0.00s CPU 0.00s WALL ( 20 calls) rsg : 0.00s CPU 0.00s WALL ( 20 calls)
rhoset : 0.01s CPU 0.00s WALL ( 20 calls) rhoset : 0.00s CPU 0.00s WALL ( 20 calls)
sigset : 0.01s CPU 0.00s WALL ( 20 calls) sigset : 0.00s CPU 0.00s WALL ( 20 calls)
tauset : 0.01s CPU 0.00s WALL ( 20 calls) tauset : 0.00s CPU 0.00s WALL ( 20 calls)
ortho : 0.13s CPU 0.03s WALL ( 10 calls) ortho : 0.03s CPU 0.03s WALL ( 10 calls)
updatc : 0.01s CPU 0.00s WALL ( 10 calls) updatc : 0.00s CPU 0.00s WALL ( 10 calls)
Small boxes: Small boxes:
rhov : 0.10s CPU 0.10s WALL ( 10 calls) rhov : 0.09s CPU 0.09s WALL ( 10 calls)
fftb : 0.20s CPU 0.15s WALL ( 620 calls) fftb : 0.16s CPU 0.16s WALL ( 620 calls)
Low-level routines: Low-level routines:
prefor : 0.01s CPU 0.00s WALL ( 21 calls) prefor : 0.00s CPU 0.00s WALL ( 21 calls)
nlfq : 0.13s CPU 0.03s WALL ( 10 calls) nlfq : 0.03s CPU 0.03s WALL ( 10 calls)
nlsm1 : 0.09s CPU 0.02s WALL ( 31 calls) nlsm1 : 0.02s CPU 0.02s WALL ( 31 calls)
nlsm2 : 0.13s CPU 0.03s WALL ( 10 calls) nlsm2 : 0.03s CPU 0.03s WALL ( 10 calls)
fft : 1.75s CPU 1.15s WALL ( 230 calls) fft : 1.24s CPU 1.24s WALL ( 230 calls)
ffts : 0.17s CPU 0.05s WALL ( 20 calls) ffts : 0.05s CPU 0.05s WALL ( 20 calls)
fftw : 0.76s CPU 0.26s WALL ( 180 calls) fftw : 0.24s CPU 0.25s WALL ( 180 calls)
betagx : 3.07s CPU 0.81s WALL ( 1 calls) betagx : 3.09s CPU 3.10s WALL ( 1 calls)
qradx : 1.91s CPU 0.55s WALL ( 1 calls) qradx : 1.74s CPU 1.74s WALL ( 1 calls)
nlinit : 5.44s CPU 1.50s WALL ( 1 calls) nlinit : 5.31s CPU 5.32s WALL ( 1 calls)
init_dim : 0.03s CPU 0.02s WALL ( 1 calls) init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.04s CPU 0.03s WALL ( 1 calls) newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
from_restart : 0.03s CPU 0.01s WALL ( 1 calls) from_restart : 0.02s CPU 0.02s WALL ( 1 calls)
strucf : 0.01s CPU 0.00s WALL ( 11 calls) strucf : 0.00s CPU 0.00s WALL ( 11 calls)
calbec : 0.00s CPU 0.00s WALL ( 11 calls) calbec : 0.00s CPU 0.00s WALL ( 11 calls)
CP : 15.72s CPU 8.95s WALL CP : 13.15s CPU 13.29s WALL
This run was terminated on: 19: 3:40 2Oct2016 This run was terminated on: 19:54: 8 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

94
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-4.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 3:40 Program CP v.6.0 starts on 5Feb2017 at 19:54: 8
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -65,7 +65,7 @@
Electronic states Electronic states
----------------- -----------------
Local Spin Density calculation Local Spin Density calculation
Number of Electron = 12 Number of Electrons= 12
Spins up = 7, occupations: Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations: Spins down = 5, occupations:
@ -237,8 +237,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/o2_53.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file read in 0.019 sec. restart file read in 0.027 sec.
@ -255,12 +255,12 @@
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
132 0.100077959529079 0.0 0.00 -30.892233438227 -30.892233438227 -30.892233438227 -30.792155478698 0.0000 0.0000 0.0000 0.0000 132 0.100077959529079 0.0 0.00 -30.892233438227 -30.892233438227 -30.892233438227 -30.792155478698 0.0000 0.0000 0.0000 0.0000
133 0.253199125328472 0.0 0.00 -31.264857508388 -31.264857508388 -31.264857508388 -31.011658383059 0.0000 0.0000 0.0000 0.0000 133 0.253199125328472 0.0 0.00 -31.264857508388 -31.264857508388 -31.264857508388 -31.011658383060 0.0000 0.0000 0.0000 0.0000
134 0.339081193350982 0.0 0.00 -31.520168036576 -31.520168036576 -31.520168036576 -31.181086843225 0.0000 0.0000 0.0000 0.0000 134 0.339081193350982 0.0 0.00 -31.520168036576 -31.520168036576 -31.520168036576 -31.181086843225 0.0000 0.0000 0.0000 0.0000
135 0.335978864908835 0.0 0.00 -31.656282517731 -31.656282517731 -31.656282517731 -31.320303652822 0.0000 0.0000 0.0000 0.0000 135 0.335978864908835 0.0 0.00 -31.656282517731 -31.656282517731 -31.656282517731 -31.320303652822 0.0000 0.0000 0.0000 0.0000
136 0.236258903763927 0.0 0.00 -31.662778776119 -31.662778776119 -31.662778776119 -31.426519872355 0.0000 0.0000 0.0000 0.0000 136 0.236258903763927 0.0 0.00 -31.662778776119 -31.662778776119 -31.662778776119 -31.426519872355 0.0000 0.0000 0.0000 0.0000
137 0.123629627991299 0.0 0.00 -31.612158179291 -31.612158179291 -31.612158179291 -31.488528551300 0.0000 0.0000 0.0000 0.0000 137 0.123629627991299 0.0 0.00 -31.612158179291 -31.612158179291 -31.612158179291 -31.488528551300 0.0000 0.0000 0.0000 0.0000
138 0.057069615334591 0.0 0.00 -31.576830640975 -31.576830640975 -31.576830640975 -31.519761025640 0.0000 0.0000 0.0000 0.0000 138 0.057069615334591 0.0 0.00 -31.576830640974 -31.576830640974 -31.576830640974 -31.519761025640 0.0000 0.0000 0.0000 0.0000
139 0.044011014804375 0.0 0.00 -31.584808763957 -31.584808763957 -31.584808763957 -31.540797749153 0.0000 0.0000 0.0000 0.0000 139 0.044011014804375 0.0 0.00 -31.584808763957 -31.584808763957 -31.584808763957 -31.540797749153 0.0000 0.0000 0.0000 0.0000
140 0.057982505834363 0.0 0.00 -31.622639396727 -31.622639396727 -31.622639396727 -31.564656890892 0.0000 0.0000 0.0000 0.0000 140 0.057982505834363 0.0 0.00 -31.622639396727 -31.622639396727 -31.622639396727 -31.564656890892 0.0000 0.0000 0.0000 0.0000
141 0.069318031795333 0.0 0.00 -31.662100468241 -31.662100468241 -31.662100468241 -31.592782436446 0.0000 0.0000 0.0000 0.0000 141 0.069318031795333 0.0 0.00 -31.662100468241 -31.662100468241 -31.662100468241 -31.592782436446 0.0000 0.0000 0.0000 0.0000
@ -274,8 +274,8 @@
149 0.013685616785055 0.0 0.00 -31.705238083123 -31.705238083123 -31.705238083123 -31.691552466338 0.0000 0.0000 0.0000 0.0000 149 0.013685616785055 0.0 0.00 -31.705238083123 -31.705238083123 -31.705238083123 -31.691552466338 0.0000 0.0000 0.0000 0.0000
150 0.011089327070063 0.0 0.00 -31.707527847120 -31.707527847120 -31.707527847120 -31.696438520050 0.0000 0.0000 0.0000 0.0000 150 0.011089327070063 0.0 0.00 -31.707527847120 -31.707527847120 -31.707527847120 -31.696438520050 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.032 sec. restart file written in 0.068 sec.
151 0.008180130659491 0.0 0.00 -31.708341061224 -31.708341061224 -31.708341061224 -31.700160930564 0.0000 0.0000 0.0000 0.0000 151 0.008180130659491 0.0 0.00 -31.708341061224 -31.708341061224 -31.708341061224 -31.700160930564 0.0000 0.0000 0.0000 0.0000
152 0.005811394280304 0.0 0.00 -31.708657687431 -31.708657687431 -31.708657687431 -31.702846293151 0.0000 0.0000 0.0000 0.0000 152 0.005811394280304 0.0 0.00 -31.708657687431 -31.708657687431 -31.708657687431 -31.702846293151 0.0000 0.0000 0.0000 0.0000
@ -287,7 +287,7 @@
158 0.002059108653881 0.0 0.00 -31.713423082706 -31.713423082706 -31.713423082706 -31.711363974052 0.0000 0.0000 0.0000 0.0000 158 0.002059108653881 0.0 0.00 -31.713423082706 -31.713423082706 -31.713423082706 -31.711363974052 0.0000 0.0000 0.0000 0.0000
159 0.001515089574276 0.0 0.00 -31.713567714530 -31.713567714530 -31.713567714530 -31.712052624956 0.0000 0.0000 0.0000 0.0000 159 0.001515089574276 0.0 0.00 -31.713567714530 -31.713567714530 -31.713567714530 -31.712052624956 0.0000 0.0000 0.0000 0.0000
160 0.001139924465012 0.0 0.00 -31.713710876303 -31.713710876303 -31.713710876303 -31.712570951838 0.0000 0.0000 0.0000 0.0000 160 0.001139924465012 0.0 0.00 -31.713710876303 -31.713710876303 -31.713710876303 -31.712570951838 0.0000 0.0000 0.0000 0.0000
161 0.000930736703774 0.0 0.00 -31.713917558589 -31.713917558589 -31.713917558589 -31.712986821885 0.0000 0.0000 0.0000 0.0000 161 0.000930736703774 0.0 0.00 -31.713917558589 -31.713917558589 -31.713917558589 -31.712986821886 0.0000 0.0000 0.0000 0.0000
162 0.000810977454200 0.0 0.00 -31.714152722398 -31.714152722398 -31.714152722398 -31.713341744944 0.0000 0.0000 0.0000 0.0000 162 0.000810977454200 0.0 0.00 -31.714152722398 -31.714152722398 -31.714152722398 -31.713341744944 0.0000 0.0000 0.0000 0.0000
163 0.000709430962781 0.0 0.00 -31.714358267728 -31.714358267728 -31.714358267728 -31.713648836765 0.0000 0.0000 0.0000 0.0000 163 0.000709430962781 0.0 0.00 -31.714358267728 -31.714358267728 -31.714358267728 -31.713648836765 0.0000 0.0000 0.0000 0.0000
164 0.000601264832131 0.0 0.00 -31.714510577961 -31.714510577961 -31.714510577961 -31.713909313129 0.0000 0.0000 0.0000 0.0000 164 0.000601264832131 0.0 0.00 -31.714510577961 -31.714510577961 -31.714510577961 -31.713909313129 0.0000 0.0000 0.0000 0.0000
@ -305,7 +305,7 @@
176 0.000050994298594 0.0 0.00 -31.715014822477 -31.715014822477 -31.715014822477 -31.714963828179 0.0000 0.0000 0.0000 0.0000 176 0.000050994298594 0.0 0.00 -31.715014822477 -31.715014822477 -31.715014822477 -31.714963828179 0.0000 0.0000 0.0000 0.0000
177 0.000035803292257 0.0 0.00 -31.715016146004 -31.715016146004 -31.715016146004 -31.714980342712 0.0000 0.0000 0.0000 0.0000 177 0.000035803292257 0.0 0.00 -31.715016146004 -31.715016146004 -31.715016146004 -31.714980342712 0.0000 0.0000 0.0000 0.0000
178 0.000028365398978 0.0 0.00 -31.715021449080 -31.715021449080 -31.715021449080 -31.714993083681 0.0000 0.0000 0.0000 0.0000 178 0.000028365398978 0.0 0.00 -31.715021449080 -31.715021449080 -31.715021449080 -31.714993083681 0.0000 0.0000 0.0000 0.0000
179 0.000025919375561 0.0 0.00 -31.715030254084 -31.715030254084 -31.715030254084 -31.715004334708 0.0000 0.0000 0.0000 0.0000 179 0.000025919375561 0.0 0.00 -31.715030254083 -31.715030254083 -31.715030254083 -31.715004334708 0.0000 0.0000 0.0000 0.0000
180 0.000024319199276 0.0 0.00 -31.715039085034 -31.715039085034 -31.715039085034 -31.715014765835 0.0000 0.0000 0.0000 0.0000 180 0.000024319199276 0.0 0.00 -31.715039085034 -31.715039085034 -31.715039085034 -31.715014765835 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 181 * Physical Quantities at step: 181
@ -335,7 +335,7 @@
-34.72 -17.51 -12.76 -12.76 -12.64 -34.72 -17.51 -12.76 -12.76 -12.64
Allocated memory (kb) = 110872 Allocated memory (kb) = 110208
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -373,8 +373,8 @@
1 0.00E+00 3.5058E-02 1 0.00E+00 3.5058E-02
181 0.000021199394866 0.0 0.00 -31.715045153540 -31.715045153540 -31.715045153540 -31.715023954145 0.0000 0.0000 0.0000 0.0000 181 0.000021199394866 0.0 0.00 -31.715045153540 -31.715045153540 -31.715045153540 -31.715023954145 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.032 sec. restart file written in 0.053 sec.
@ -393,61 +393,61 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 5.40s CPU 1.50s WALL ( 1 calls) initialize : 5.39s CPU 5.42s WALL ( 1 calls)
main_loop : 50.68s CPU 36.70s WALL ( 50 calls) main_loop : 38.40s CPU 38.54s WALL ( 50 calls)
cpr_total : 50.74s CPU 36.84s WALL ( 1 calls) cpr_total : 38.46s CPU 38.70s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.05s CPU 0.03s WALL ( 1 calls) init_readfil : 0.03s CPU 0.04s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 50.74s CPU 36.84s WALL ( 50 calls) cpr_md : 38.46s CPU 38.70s WALL ( 50 calls)
move_electro : 49.13s CPU 35.99s WALL ( 50 calls) move_electro : 37.72s CPU 37.80s WALL ( 50 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 8.43s CPU 6.26s WALL ( 50 calls) rhoofr : 6.02s CPU 6.06s WALL ( 50 calls)
vofrho : 33.16s CPU 26.79s WALL ( 50 calls) vofrho : 28.89s CPU 28.92s WALL ( 50 calls)
dforce : 4.37s CPU 1.23s WALL ( 300 calls) dforce : 0.98s CPU 0.98s WALL ( 300 calls)
calphi : 0.13s CPU 0.03s WALL ( 50 calls) calphi : 0.03s CPU 0.03s WALL ( 50 calls)
newd : 2.33s CPU 1.48s WALL ( 50 calls) newd : 1.59s CPU 1.59s WALL ( 50 calls)
nlfl : 0.00s CPU 0.00s WALL ( 50 calls) nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.04s CPU 0.01s WALL ( 100 calls) ortho_iter : 0.00s CPU 0.00s WALL ( 100 calls)
rsg : 0.00s CPU 0.00s WALL ( 100 calls) rsg : 0.00s CPU 0.00s WALL ( 100 calls)
rhoset : 0.07s CPU 0.02s WALL ( 100 calls) rhoset : 0.02s CPU 0.02s WALL ( 100 calls)
sigset : 0.07s CPU 0.02s WALL ( 100 calls) sigset : 0.02s CPU 0.02s WALL ( 100 calls)
tauset : 0.07s CPU 0.02s WALL ( 100 calls) tauset : 0.02s CPU 0.02s WALL ( 100 calls)
ortho : 0.69s CPU 0.17s WALL ( 50 calls) ortho : 0.17s CPU 0.17s WALL ( 50 calls)
updatc : 0.05s CPU 0.01s WALL ( 50 calls) updatc : 0.01s CPU 0.01s WALL ( 50 calls)
Small boxes: Small boxes:
rhov : 0.50s CPU 0.50s WALL ( 50 calls) rhov : 0.43s CPU 0.44s WALL ( 50 calls)
fftb : 1.02s CPU 0.75s WALL ( 3100 calls) fftb : 0.81s CPU 0.82s WALL ( 3100 calls)
Low-level routines: Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 51 calls) prefor : 0.01s CPU 0.01s WALL ( 51 calls)
nlfq : 0.65s CPU 0.16s WALL ( 50 calls) nlfq : 0.16s CPU 0.16s WALL ( 50 calls)
nlsm1 : 0.42s CPU 0.11s WALL ( 151 calls) nlsm1 : 0.11s CPU 0.11s WALL ( 151 calls)
nlsm2 : 0.64s CPU 0.16s WALL ( 50 calls) nlsm2 : 0.16s CPU 0.16s WALL ( 50 calls)
fft : 8.73s CPU 5.79s WALL ( 1150 calls) fft : 6.18s CPU 6.18s WALL ( 1150 calls)
ffts : 0.86s CPU 0.24s WALL ( 100 calls) ffts : 0.24s CPU 0.24s WALL ( 100 calls)
fftw : 3.97s CPU 1.45s WALL ( 900 calls) fftw : 1.23s CPU 1.23s WALL ( 900 calls)
betagx : 2.94s CPU 0.75s WALL ( 1 calls) betagx : 3.10s CPU 3.10s WALL ( 1 calls)
qradx : 1.91s CPU 0.55s WALL ( 1 calls) qradx : 1.75s CPU 1.75s WALL ( 1 calls)
nlinit : 5.31s CPU 1.44s WALL ( 1 calls) nlinit : 5.33s CPU 5.34s WALL ( 1 calls)
init_dim : 0.03s CPU 0.02s WALL ( 1 calls) init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.04s CPU 0.03s WALL ( 1 calls) newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
from_restart : 0.03s CPU 0.01s WALL ( 1 calls) from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.00s WALL ( 51 calls) calbec : 0.00s CPU 0.00s WALL ( 51 calls)
CP : 56.18s CPU 38.39s WALL CP : 43.90s CPU 44.18s WALL
This run was terminated on: 19: 4:19 2Oct2016 This run was terminated on: 19:54:52 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

138
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-5.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 4:19 Program CP v.6.0 starts on 5Feb2017 at 19:54:52
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -64,7 +64,7 @@
Electronic states Electronic states
----------------- -----------------
Local Spin Density calculation Local Spin Density calculation
Number of Electron = 12 Number of Electrons= 12
Spins up = 7, occupations: Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations: Spins down = 5, occupations:
@ -240,8 +240,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/o2_53.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file read in 0.019 sec. restart file read in 0.027 sec.
Ionic velocities set to zero Ionic velocities set to zero
Electronic velocities set to zero Electronic velocities set to zero
@ -254,20 +254,20 @@
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
182 0.000003243160136 0.0 16.27 -31.715048102978 -31.715048102978 -31.714893491708 -31.714890248548 0.0000 0.0000 0.0000 0.0000 182 0.000003243160136 0.0 16.27 -31.715048102978 -31.715048102978 -31.714893491708 -31.714890248548 0.0000 0.0000 0.0000 0.0000
183 0.000020456163324 0.0 135.74 -31.716230634952 -31.716230634952 -31.714941062616 -31.714920606453 0.0000 0.0000 0.0000 0.0000 183 0.000020456163324 0.0 135.74 -31.716230634952 -31.716230634952 -31.714941062616 -31.714920606453 0.0000 0.0000 0.0000 0.0000
184 0.000107180341865 0.0 330.59 -31.718194061920 -31.718194061920 -31.715053262932 -31.714946082590 0.0000 0.0000 0.0000 0.0000 184 0.000107180341865 0.0 330.59 -31.718194061920 -31.718194061920 -31.715053262931 -31.714946082590 0.0000 0.0000 0.0000 0.0000
185 0.000448156250951 0.0 543.23 -31.720537911990 -31.720537911990 -31.715376964793 -31.714928808543 0.0000 0.0000 0.0000 0.0000 185 0.000448156250951 0.0 543.23 -31.720537911990 -31.720537911990 -31.715376964793 -31.714928808543 0.0000 0.0000 0.0000 0.0000
186 0.001359387935386 0.0 727.11 -31.723158866424 -31.723158866424 -31.716250981443 -31.714891593508 0.0000 0.0000 0.0000 0.0000 186 0.001359387935386 0.0 727.11 -31.723158866424 -31.723158866424 -31.716250981443 -31.714891593508 0.0000 0.0000 0.0000 0.0000
187 0.003095863810203 0.0 868.40 -31.726211744413 -31.726211744413 -31.717961560459 -31.714865696649 0.0000 0.0000 0.0000 0.0000 187 0.003095863810203 0.0 868.40 -31.726211744414 -31.726211744414 -31.717961560459 -31.714865696649 0.0000 0.0000 0.0000 0.0000
188 0.005578395399458 0.0 983.92 -31.729813106756 -31.729813106756 -31.720465416301 -31.714887020902 0.0000 0.0000 0.0000 0.0000 188 0.005578395399458 0.0 983.92 -31.729813106756 -31.729813106756 -31.720465416301 -31.714887020902 0.0000 0.0000 0.0000 0.0000
189 0.008294454247444 0.0 1107.24 -31.733755634848 -31.733755634848 -31.723236401247 -31.714941947000 0.0000 0.0000 0.0000 0.0000 189 0.008294454247444 0.0 1107.24 -31.733755634848 -31.733755634848 -31.723236401247 -31.714941947000 0.0000 0.0000 0.0000 0.0000
190 0.010514877031761 0.0 1273.23 -31.737598700443 -31.737598700443 -31.725502439948 -31.714987562916 0.0000 0.0000 0.0000 0.0000 190 0.010514877031761 0.0 1273.23 -31.737598700443 -31.737598700443 -31.725502439948 -31.714987562916 0.0000 0.0000 0.0000 0.0000
191 0.011692176018996 0.0 1506.53 -31.741001055340 -31.741001055340 -31.726688310327 -31.714996134308 0.0000 0.0000 0.0000 0.0000 191 0.011692176018996 0.0 1506.53 -31.741001055339 -31.741001055339 -31.726688310327 -31.714996134308 0.0000 0.0000 0.0000 0.0000
192 0.011741973214423 0.0 1812.31 -31.743940892350 -31.743940892350 -31.726723163573 -31.714981190358 0.0000 0.0000 0.0000 0.0000 192 0.011741973214423 0.0 1812.31 -31.743940892350 -31.743940892350 -31.726723163573 -31.714981190358 0.0000 0.0000 0.0000 0.0000
193 0.011020192556885 0.0 2168.91 -31.746605062648 -31.746605062648 -31.725999440108 -31.714979247551 0.0000 0.0000 0.0000 0.0000 193 0.011020192556885 0.0 2168.91 -31.746605062648 -31.746605062648 -31.725999440108 -31.714979247551 0.0000 0.0000 0.0000 0.0000
194 0.010072424096624 0.0 2527.47 -31.749094073014 -31.749094073014 -31.725082025143 -31.715009601047 0.0000 0.0000 0.0000 0.0000 194 0.010072424096624 0.0 2527.47 -31.749094073014 -31.749094073014 -31.725082025143 -31.715009601047 0.0000 0.0000 0.0000 0.0000
195 0.009382251504972 0.0 2824.25 -31.751269851743 -31.751269851743 -31.724438207255 -31.715055955750 0.0000 0.0000 0.0000 0.0000 195 0.009382251504972 0.0 2824.25 -31.751269851743 -31.751269851743 -31.724438207255 -31.715055955750 0.0000 0.0000 0.0000 0.0000
196 0.009262796029801 0.0 3004.25 -31.752890846870 -31.752890846870 -31.724349150893 -31.715086354863 0.0000 0.0000 0.0000 0.0000 196 0.009262796029801 0.0 3004.25 -31.752890846870 -31.752890846870 -31.724349150893 -31.715086354863 0.0000 0.0000 0.0000 0.0000
197 0.009852146189336 0.0 3044.34 -31.753861357215 -31.753861357215 -31.724938764700 -31.715086618511 0.0000 0.0000 0.0000 0.0000 197 0.009852146189336 0.0 3044.34 -31.753861357215 -31.753861357215 -31.724938764700 -31.715086618510 0.0000 0.0000 0.0000 0.0000
198 0.011098228671337 0.0 2962.65 -31.754315974366 -31.754315974366 -31.726169440954 -31.715071212282 0.0000 0.0000 0.0000 0.0000 198 0.011098228671337 0.0 2962.65 -31.754315974366 -31.754315974366 -31.726169440954 -31.715071212282 0.0000 0.0000 0.0000 0.0000
199 0.012709786317028 0.0 2808.98 -31.754458925266 -31.754458925266 -31.727772354008 -31.715062567691 0.0000 0.0000 0.0000 0.0000 199 0.012709786317028 0.0 2808.98 -31.754458925266 -31.754458925266 -31.727772354008 -31.715062567691 0.0000 0.0000 0.0000 0.0000
@ -305,7 +305,7 @@
-30.76 -18.86 -12.49 -11.12 -11.12 -30.76 -18.86 -12.49 -11.12 -11.12
Allocated memory (kb) = 110872 Allocated memory (kb) = 110208
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -345,22 +345,22 @@
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
200 0.014172730105530 0.0 2643.26 -31.754355165002 -31.754355165002 -31.729243060854 -31.715070330749 0.0000 0.0000 0.0000 0.0000 200 0.014172730105530 0.0 2643.26 -31.754355165002 -31.754355165002 -31.729243060854 -31.715070330749 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.028 sec. restart file written in 0.053 sec.
201 0.014921834793800 0.0 2514.61 -31.753877175646 -31.753877175646 -31.729987264175 -31.715065429381 0.0000 0.0000 0.0000 0.0000 201 0.014921834793800 0.0 2514.61 -31.753877175646 -31.753877175646 -31.729987264175 -31.715065429381 0.0000 0.0000 0.0000 0.0000
202 0.014609584904583 0.0 2449.36 -31.752919129462 -31.752919129462 -31.729649131646 -31.715039546741 0.0000 0.0000 0.0000 0.0000 202 0.014609584904583 0.0 2449.36 -31.752919129462 -31.752919129462 -31.729649131646 -31.715039546741 0.0000 0.0000 0.0000 0.0000
203 0.013287566179567 0.0 2448.15 -31.751548662030 -31.751548662030 -31.728290170930 -31.715002604751 0.0000 0.0000 0.0000 0.0000 203 0.013287566179567 0.0 2448.15 -31.751548662030 -31.751548662030 -31.728290170930 -31.715002604751 0.0000 0.0000 0.0000 0.0000
204 0.011361421800429 0.0 2488.59 -31.749986167926 -31.749986167926 -31.726343440442 -31.714982018641 0.0000 0.0000 0.0000 0.0000 204 0.011361421800429 0.0 2488.59 -31.749986167926 -31.749986167926 -31.726343440442 -31.714982018641 0.0000 0.0000 0.0000 0.0000
205 0.009362744742807 0.0 2531.71 -31.748410459037 -31.748410459037 -31.724358043751 -31.714995299009 0.0000 0.0000 0.0000 0.0000 205 0.009362744742807 0.0 2531.71 -31.748410459037 -31.748410459037 -31.724358043752 -31.714995299009 0.0000 0.0000 0.0000 0.0000
206 0.007716279842582 0.0 2533.12 -31.746819776709 -31.746819776709 -31.722754042397 -31.715037762555 0.0000 0.0000 0.0000 0.0000 206 0.007716279842582 0.0 2533.12 -31.746819776710 -31.746819776710 -31.722754042397 -31.715037762555 0.0000 0.0000 0.0000 0.0000
207 0.006643117628238 0.0 2458.12 -31.745066058115 -31.745066058115 -31.721712825482 -31.715069707854 0.0000 0.0000 0.0000 0.0000 207 0.006643117628238 0.0 2458.12 -31.745066058115 -31.745066058115 -31.721712825482 -31.715069707854 0.0000 0.0000 0.0000 0.0000
208 0.006191617334172 0.0 2295.43 -31.743076269831 -31.743076269831 -31.721268631909 -31.715077014575 0.0000 0.0000 0.0000 0.0000 208 0.006191617334172 0.0 2295.43 -31.743076269831 -31.743076269831 -31.721268631909 -31.715077014575 0.0000 0.0000 0.0000 0.0000
209 0.006289476964712 0.0 2061.83 -31.740941640881 -31.740941640881 -31.721353328993 -31.715063852029 0.0000 0.0000 0.0000 0.0000 209 0.006289476964712 0.0 2061.83 -31.740941640881 -31.740941640881 -31.721353328993 -31.715063852029 0.0000 0.0000 0.0000 0.0000
210 0.006748269810884 0.0 1794.53 -31.738845913603 -31.738845913603 -31.721797116184 -31.715048846373 0.0000 0.0000 0.0000 0.0000 210 0.006748269810884 0.0 1794.53 -31.738845913603 -31.738845913603 -31.721797116184 -31.715048846373 0.0000 0.0000 0.0000 0.0000
211 0.007259568547329 0.0 1535.52 -31.736890531455 -31.736890531455 -31.722302403950 -31.715042835402 0.0000 0.0000 0.0000 0.0000 211 0.007259568547329 0.0 1535.52 -31.736890531455 -31.736890531455 -31.722302403950 -31.715042835402 0.0000 0.0000 0.0000 0.0000
212 0.007465780908393 0.0 1316.74 -31.735013902967 -31.735013902967 -31.722504314216 -31.715038533308 0.0000 0.0000 0.0000 0.0000 212 0.007465780908393 0.0 1316.74 -31.735013902967 -31.735013902967 -31.722504314217 -31.715038533308 0.0000 0.0000 0.0000 0.0000
213 0.007114422025842 0.0 1152.60 -31.733087195508 -31.733087195508 -31.722136939239 -31.715022517213 0.0000 0.0000 0.0000 0.0000 213 0.007114422025842 0.0 1152.60 -31.733087195508 -31.733087195508 -31.722136939238 -31.715022517213 0.0000 0.0000 0.0000 0.0000
214 0.006194613442114 0.0 1040.56 -31.731074779586 -31.731074779586 -31.721189000110 -31.714994386668 0.0000 0.0000 0.0000 0.0000 214 0.006194613442114 0.0 1040.56 -31.731074779586 -31.731074779586 -31.721189000110 -31.714994386668 0.0000 0.0000 0.0000 0.0000
215 0.004939243443083 0.0 965.66 -31.729083766514 -31.729083766514 -31.719909599998 -31.714970356555 0.0000 0.0000 0.0000 0.0000 215 0.004939243443083 0.0 965.66 -31.729083766514 -31.729083766514 -31.719909599998 -31.714970356555 0.0000 0.0000 0.0000 0.0000
216 0.003683122854741 0.0 906.07 -31.727258481133 -31.727258481133 -31.718650450199 -31.714967327345 0.0000 0.0000 0.0000 0.0000 216 0.003683122854741 0.0 906.07 -31.727258481133 -31.727258481133 -31.718650450199 -31.714967327345 0.0000 0.0000 0.0000 0.0000
@ -374,14 +374,14 @@
224 0.001457595010396 0.0 92.71 -31.717332964539 -31.717332964539 -31.716452207052 -31.714994612041 0.0000 0.0000 0.0000 0.0000 224 0.001457595010396 0.0 92.71 -31.717332964539 -31.717332964539 -31.716452207052 -31.714994612041 0.0000 0.0000 0.0000 0.0000
225 0.001086421355091 0.0 57.70 -31.716613456760 -31.716613456760 -31.716065326152 -31.714978904797 0.0000 0.0000 0.0000 0.0000 225 0.001086421355091 0.0 57.70 -31.716613456760 -31.716613456760 -31.716065326152 -31.714978904797 0.0000 0.0000 0.0000 0.0000
226 0.000708833081825 0.0 37.17 -31.716031410492 -31.716031410492 -31.715678248997 -31.714969415915 0.0000 0.0000 0.0000 0.0000 226 0.000708833081825 0.0 37.17 -31.716031410492 -31.716031410492 -31.715678248997 -31.714969415915 0.0000 0.0000 0.0000 0.0000
227 0.000460006546424 0.0 23.86 -31.715653857792 -31.715653857792 -31.715427174780 -31.714967168233 0.0000 0.0000 0.0000 0.0000 227 0.000460006546424 0.0 23.86 -31.715653857792 -31.715653857792 -31.715427174780 -31.714967168234 0.0000 0.0000 0.0000 0.0000
228 0.000396039444456 0.0 13.16 -31.715499069175 -31.715499069175 -31.715374057001 -31.714978017556 0.0000 0.0000 0.0000 0.0000 228 0.000396039444456 0.0 13.16 -31.715499069176 -31.715499069176 -31.715374057001 -31.714978017556 0.0000 0.0000 0.0000 0.0000
229 0.000471599610326 0.0 4.04 -31.715502177749 -31.715502177749 -31.715463792582 -31.714992192972 0.0000 0.0000 0.0000 0.0000 229 0.000471599610326 0.0 4.04 -31.715502177749 -31.715502177749 -31.715463792582 -31.714992192972 0.0000 0.0000 0.0000 0.0000
230 0.000591804734465 0.0 0.06 -31.715591568600 -31.715591568600 -31.715591000268 -31.714999195534 0.0000 0.0000 0.0000 0.0000 230 0.000591804734465 0.0 0.06 -31.715591568600 -31.715591568600 -31.715591000268 -31.714999195534 0.0000 0.0000 0.0000 0.0000
231 0.000682836763771 0.0 8.97 -31.715766142266 -31.715766142266 -31.715680885187 -31.714998048423 0.0000 0.0000 0.0000 0.0000 231 0.000682836763771 0.0 8.97 -31.715766142266 -31.715766142266 -31.715680885187 -31.714998048423 0.0000 0.0000 0.0000 0.0000
232 0.000722187428501 0.0 39.37 -31.716093010364 -31.716093010364 -31.715718956209 -31.714996768781 0.0000 0.0000 0.0000 0.0000 232 0.000722187428501 0.0 39.37 -31.716093010364 -31.716093010364 -31.715718956209 -31.714996768781 0.0000 0.0000 0.0000 0.0000
233 0.000722651426546 0.0 95.27 -31.716630080610 -31.716630080610 -31.715724957109 -31.715002305682 0.0000 0.0000 0.0000 0.0000 233 0.000722651426546 0.0 95.27 -31.716630080610 -31.716630080610 -31.715724957109 -31.715002305682 0.0000 0.0000 0.0000 0.0000
234 0.000711136729114 0.0 172.29 -31.717355394607 -31.717355394607 -31.715718585116 -31.715007448387 0.0000 0.0000 0.0000 0.0000 234 0.000711136729114 0.0 172.29 -31.717355394607 -31.717355394607 -31.715718585116 -31.715007448386 0.0000 0.0000 0.0000 0.0000
235 0.000734285936249 0.0 258.69 -31.718204508865 -31.718204508865 -31.715746847425 -31.715012561489 0.0000 0.0000 0.0000 0.0000 235 0.000734285936249 0.0 258.69 -31.718204508865 -31.718204508865 -31.715746847425 -31.715012561489 0.0000 0.0000 0.0000 0.0000
236 0.000873917312098 0.0 341.18 -31.719122854775 -31.719122854775 -31.715881488586 -31.715007571274 0.0000 0.0000 0.0000 0.0000 236 0.000873917312098 0.0 341.18 -31.719122854775 -31.719122854775 -31.715881488586 -31.715007571274 0.0000 0.0000 0.0000 0.0000
237 0.001228809207675 0.0 411.69 -31.720137356268 -31.720137356268 -31.716226091748 -31.714997282541 0.0000 0.0000 0.0000 0.0000 237 0.001228809207675 0.0 411.69 -31.720137356268 -31.720137356268 -31.716226091748 -31.714997282541 0.0000 0.0000 0.0000 0.0000
@ -397,28 +397,28 @@
247 0.005459461660504 0.0 1744.41 -31.737080175520 -31.737080175520 -31.720507539280 -31.715048077620 0.0000 0.0000 0.0000 0.0000 247 0.005459461660504 0.0 1744.41 -31.737080175520 -31.737080175520 -31.720507539280 -31.715048077620 0.0000 0.0000 0.0000 0.0000
248 0.006195696016952 0.0 1878.86 -31.739096199679 -31.739096199679 -31.721246216732 -31.715050520715 0.0000 0.0000 0.0000 0.0000 248 0.006195696016952 0.0 1878.86 -31.739096199679 -31.739096199679 -31.721246216732 -31.715050520715 0.0000 0.0000 0.0000 0.0000
249 0.007275069628766 0.0 1976.56 -31.741104734651 -31.741104734651 -31.722326536310 -31.715051466681 0.0000 0.0000 0.0000 0.0000 249 0.007275069628766 0.0 1976.56 -31.741104734651 -31.741104734651 -31.722326536310 -31.715051466681 0.0000 0.0000 0.0000 0.0000
250 0.008562851990251 0.0 2051.06 -31.743102364186 -31.743102364186 -31.723616380894 -31.715053528903 0.0000 0.0000 0.0000 0.0000 250 0.008562851990251 0.0 2051.06 -31.743102364185 -31.743102364185 -31.723616380893 -31.715053528903 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.029 sec. restart file written in 0.082 sec.
251 0.009838505510224 0.0 2121.95 -31.745053010781 -31.745053010781 -31.724893498961 -31.715054993451 0.0000 0.0000 0.0000 0.0000 251 0.009838505510224 0.0 2121.95 -31.745053010782 -31.745053010782 -31.724893498962 -31.715054993451 0.0000 0.0000 0.0000 0.0000
252 0.010877986232935 0.0 2207.69 -31.746905127636 -31.746905127636 -31.725931129893 -31.715053143660 0.0000 0.0000 0.0000 0.0000 252 0.010877986232935 0.0 2207.69 -31.746905127636 -31.746905127636 -31.725931129893 -31.715053143660 0.0000 0.0000 0.0000 0.0000
253 0.011540314592826 0.0 2319.50 -31.748620231182 -31.748620231182 -31.726583907027 -31.715043592434 0.0000 0.0000 0.0000 0.0000 253 0.011540314592826 0.0 2319.50 -31.748620231182 -31.748620231182 -31.726583907027 -31.715043592434 0.0000 0.0000 0.0000 0.0000
254 0.011808469328685 0.0 2457.77 -31.750201432107 -31.750201432107 -31.726851489845 -31.715043020516 0.0000 0.0000 0.0000 0.0000 254 0.011808469328685 0.0 2457.77 -31.750201432107 -31.750201432107 -31.726851489845 -31.715043020516 0.0000 0.0000 0.0000 0.0000
255 0.011772395475311 0.0 2611.03 -31.751628359751 -31.751628359751 -31.726822447920 -31.715050052444 0.0000 0.0000 0.0000 0.0000 255 0.011772395475311 0.0 2611.03 -31.751628359751 -31.751628359751 -31.726822447920 -31.715050052444 0.0000 0.0000 0.0000 0.0000
256 0.011581665316405 0.0 2758.22 -31.752849204194 -31.752849204194 -31.726644916235 -31.715063250919 0.0000 0.0000 0.0000 0.0000 256 0.011581665316405 0.0 2758.22 -31.752849204195 -31.752849204195 -31.726644916235 -31.715063250919 0.0000 0.0000 0.0000 0.0000
257 0.011399731051258 0.0 2874.29 -31.753783530655 -31.753783530655 -31.726476483664 -31.715076752613 0.0000 0.0000 0.0000 0.0000 257 0.011399731051258 0.0 2874.29 -31.753783530655 -31.753783530655 -31.726476483664 -31.715076752613 0.0000 0.0000 0.0000 0.0000
258 0.011366331238648 0.0 2937.88 -31.754363690170 -31.754363690170 -31.726452509002 -31.715086177764 0.0000 0.0000 0.0000 0.0000 258 0.011366331238648 0.0 2937.88 -31.754363690170 -31.754363690170 -31.726452509002 -31.715086177764 0.0000 0.0000 0.0000 0.0000
259 0.011556438445858 0.0 2938.27 -31.754557769446 -31.754557769446 -31.726642919969 -31.715086481523 0.0000 0.0000 0.0000 0.0000 259 0.011556438445858 0.0 2938.27 -31.754557769446 -31.754557769446 -31.726642919969 -31.715086481523 0.0000 0.0000 0.0000 0.0000
260 0.011938159026671 0.0 2878.38 -31.754376991467 -31.754376991467 -31.727031131972 -31.715092972945 0.0000 0.0000 0.0000 0.0000 260 0.011938159026671 0.0 2878.38 -31.754376991468 -31.754376991468 -31.727031131972 -31.715092972945 0.0000 0.0000 0.0000 0.0000
261 0.012359927965557 0.0 2772.36 -31.753798355492 -31.753798355492 -31.727459663982 -31.715099736017 0.0000 0.0000 0.0000 0.0000 261 0.012359927965557 0.0 2772.36 -31.753798355492 -31.753798355492 -31.727459663982 -31.715099736017 0.0000 0.0000 0.0000 0.0000
262 0.012597593960186 0.0 2639.13 -31.752772029762 -31.752772029762 -31.727699103016 -31.715101509056 0.0000 0.0000 0.0000 0.0000 262 0.012597593960186 0.0 2639.13 -31.752772029762 -31.752772029762 -31.727699103016 -31.715101509056 0.0000 0.0000 0.0000 0.0000
263 0.012451070659998 0.0 2494.91 -31.751246540947 -31.751246540947 -31.727543780658 -31.715092709998 0.0000 0.0000 0.0000 0.0000 263 0.012451070659998 0.0 2494.91 -31.751246540947 -31.751246540947 -31.727543780658 -31.715092709998 0.0000 0.0000 0.0000 0.0000
264 0.011835016396678 0.0 2347.88 -31.749214731027 -31.749214731027 -31.726908808671 -31.715073792274 0.0000 0.0000 0.0000 0.0000 264 0.011835016396678 0.0 2347.88 -31.749214731028 -31.749214731028 -31.726908808671 -31.715073792274 0.0000 0.0000 0.0000 0.0000
265 0.010806768040899 0.0 2196.40 -31.746725266227 -31.746725266227 -31.725858502880 -31.715051734839 0.0000 0.0000 0.0000 0.0000 265 0.010806768040899 0.0 2196.40 -31.746725266227 -31.746725266227 -31.725858502880 -31.715051734839 0.0000 0.0000 0.0000 0.0000
266 0.009521929541291 0.0 2030.92 -31.743850681010 -31.743850681010 -31.724556022175 -31.715034092634 0.0000 0.0000 0.0000 0.0000 266 0.009521929541291 0.0 2030.92 -31.743850681010 -31.743850681010 -31.724556022175 -31.715034092634 0.0000 0.0000 0.0000 0.0000
267 0.008158098002523 0.0 1838.94 -31.740651839091 -31.740651839091 -31.723181065076 -31.715022967073 0.0000 0.0000 0.0000 0.0000 267 0.008158098002523 0.0 1838.94 -31.740651839092 -31.740651839092 -31.723181065076 -31.715022967074 0.0000 0.0000 0.0000 0.0000
268 0.006855893178819 0.0 1611.48 -31.737180556047 -31.737180556047 -31.721870759555 -31.715014866377 0.0000 0.0000 0.0000 0.0000 268 0.006855893178819 0.0 1611.48 -31.737180556047 -31.737180556047 -31.721870759555 -31.715014866377 0.0000 0.0000 0.0000 0.0000
269 0.005695759686104 0.0 1348.94 -31.733516937176 -31.733516937176 -31.720701399991 -31.715005640305 0.0000 0.0000 0.0000 0.0000 269 0.005695759686104 0.0 1348.94 -31.733516937176 -31.733516937176 -31.720701399991 -31.715005640305 0.0000 0.0000 0.0000 0.0000
270 0.004698169865549 0.0 1063.70 -31.729798240261 -31.729798240261 -31.719692634297 -31.714994464431 0.0000 0.0000 0.0000 0.0000 270 0.004698169865549 0.0 1063.70 -31.729798240261 -31.729798240261 -31.719692634297 -31.714994464431 0.0000 0.0000 0.0000 0.0000
@ -426,12 +426,12 @@
272 0.003043224049927 0.0 516.64 -31.722922261719 -31.722922261719 -31.718013992244 -31.714970768194 0.0000 0.0000 0.0000 0.0000 272 0.003043224049927 0.0 516.64 -31.722922261719 -31.722922261719 -31.718013992244 -31.714970768194 0.0000 0.0000 0.0000 0.0000
273 0.002282613182516 0.0 301.21 -31.720094962350 -31.720094962350 -31.717233296558 -31.714950683375 0.0000 0.0000 0.0000 0.0000 273 0.002282613182516 0.0 301.21 -31.720094962350 -31.720094962350 -31.717233296558 -31.714950683375 0.0000 0.0000 0.0000 0.0000
274 0.001562672583655 0.0 143.42 -31.717857923300 -31.717857923300 -31.716495365121 -31.714932692537 0.0000 0.0000 0.0000 0.0000 274 0.001562672583655 0.0 143.42 -31.717857923300 -31.717857923300 -31.716495365121 -31.714932692537 0.0000 0.0000 0.0000 0.0000
275 0.000964919553875 0.0 45.44 -31.716311578972 -31.716311578972 -31.715879860179 -31.714914940626 0.0000 0.0000 0.0000 0.0000 275 0.000964919553875 0.0 45.44 -31.716311578973 -31.716311578973 -31.715879860180 -31.714914940626 0.0000 0.0000 0.0000 0.0000
276 0.000606715266958 0.0 3.14 -31.715540199139 -31.715540199139 -31.715510372275 -31.714903657008 0.0000 0.0000 0.0000 0.0000 276 0.000606715266958 0.0 3.14 -31.715540199139 -31.715540199139 -31.715510372275 -31.714903657008 0.0000 0.0000 0.0000 0.0000
277 0.000579978639853 0.0 10.82 -31.715585248556 -31.715585248556 -31.715482425490 -31.714902446850 0.0000 0.0000 0.0000 0.0000 277 0.000579978639853 0.0 10.82 -31.715585248556 -31.715585248556 -31.715482425490 -31.714902446850 0.0000 0.0000 0.0000 0.0000
278 0.000907253680331 0.0 65.04 -31.716434757866 -31.716434757866 -31.715816837066 -31.714909583385 0.0000 0.0000 0.0000 0.0000 278 0.000907253680331 0.0 65.04 -31.716434757866 -31.716434757866 -31.715816837066 -31.714909583385 0.0000 0.0000 0.0000 0.0000
279 0.001540694230467 0.0 165.96 -31.718038159671 -31.718038159671 -31.716461502053 -31.714920807822 0.0000 0.0000 0.0000 0.0000 279 0.001540694230467 0.0 165.96 -31.718038159671 -31.718038159671 -31.716461502053 -31.714920807822 0.0000 0.0000 0.0000 0.0000
280 0.002391303597421 0.0 316.01 -31.720327516391 -31.720327516391 -31.717325293847 -31.714933990250 0.0000 0.0000 0.0000 0.0000 280 0.002391303597421 0.0 316.01 -31.720327516392 -31.720327516392 -31.717325293847 -31.714933990250 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 281 * Physical Quantities at step: 281
Pressure of Nuclei (GPa) 0.05585 281 Pressure of Nuclei (GPa) 0.05585 281
@ -460,7 +460,7 @@
-34.24 -17.71 -12.69 -12.57 -12.57 -34.24 -17.71 -12.69 -12.57 -12.57
Allocated memory (kb) = 110872 Allocated memory (kb) = 110208
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -498,8 +498,8 @@
1 5.16E+02 3.3415E-02 1 5.16E+02 3.3415E-02
281 0.003359095402030 0.0 516.50 -31.723221677083 -31.723221677083 -31.718314724913 -31.714955629511 0.0000 0.0000 0.0000 0.0000 281 0.003359095402030 0.0 516.50 -31.723221677083 -31.723221677083 -31.718314724913 -31.714955629511 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_53.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file written in 0.028 sec. restart file written in 0.056 sec.
@ -518,61 +518,61 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 5.40s CPU 1.50s WALL ( 1 calls) initialize : 5.40s CPU 5.43s WALL ( 1 calls)
main_loop : 98.87s CPU 72.67s WALL ( 100 calls) main_loop : 76.91s CPU 77.22s WALL ( 100 calls)
cpr_total : 98.95s CPU 72.82s WALL ( 1 calls) cpr_total : 77.00s CPU 77.50s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.05s CPU 0.03s WALL ( 1 calls) init_readfil : 0.04s CPU 0.04s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 98.95s CPU 72.82s WALL ( 100 calls) cpr_md : 77.00s CPU 77.50s WALL ( 100 calls)
move_electro : 95.55s CPU 71.27s WALL ( 100 calls) move_electro : 75.52s CPU 75.65s WALL ( 100 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 16.28s CPU 11.90s WALL ( 100 calls) rhoofr : 11.95s CPU 11.99s WALL ( 100 calls)
vofrho : 65.02s CPU 53.65s WALL ( 100 calls) vofrho : 57.96s CPU 58.02s WALL ( 100 calls)
dforce : 8.16s CPU 2.28s WALL ( 600 calls) dforce : 1.95s CPU 1.95s WALL ( 600 calls)
calphi : 0.26s CPU 0.06s WALL ( 100 calls) calphi : 0.07s CPU 0.07s WALL ( 100 calls)
newd : 4.45s CPU 2.99s WALL ( 100 calls) newd : 3.20s CPU 3.21s WALL ( 100 calls)
nlfl : 0.01s CPU 0.00s WALL ( 100 calls) nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.08s CPU 0.02s WALL ( 200 calls) ortho_iter : 0.01s CPU 0.01s WALL ( 200 calls)
rsg : 0.01s CPU 0.00s WALL ( 200 calls) rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.15s CPU 0.04s WALL ( 200 calls) rhoset : 0.04s CPU 0.04s WALL ( 200 calls)
sigset : 0.15s CPU 0.04s WALL ( 200 calls) sigset : 0.04s CPU 0.04s WALL ( 200 calls)
tauset : 0.15s CPU 0.04s WALL ( 200 calls) tauset : 0.04s CPU 0.04s WALL ( 200 calls)
ortho : 1.36s CPU 0.34s WALL ( 100 calls) ortho : 0.34s CPU 0.34s WALL ( 100 calls)
updatc : 0.10s CPU 0.02s WALL ( 100 calls) updatc : 0.02s CPU 0.02s WALL ( 100 calls)
Small boxes: Small boxes:
rhov : 0.94s CPU 0.94s WALL ( 100 calls) rhov : 0.86s CPU 0.86s WALL ( 100 calls)
fftb : 1.94s CPU 1.50s WALL ( 6200 calls) fftb : 1.62s CPU 1.62s WALL ( 6200 calls)
Low-level routines: Low-level routines:
prefor : 0.05s CPU 0.02s WALL ( 201 calls) prefor : 0.02s CPU 0.02s WALL ( 201 calls)
nlfq : 1.26s CPU 0.31s WALL ( 100 calls) nlfq : 0.33s CPU 0.33s WALL ( 100 calls)
nlsm1 : 0.83s CPU 0.21s WALL ( 301 calls) nlsm1 : 0.21s CPU 0.21s WALL ( 301 calls)
nlsm2 : 1.25s CPU 0.31s WALL ( 100 calls) nlsm2 : 0.33s CPU 0.33s WALL ( 100 calls)
fft : 16.63s CPU 11.56s WALL ( 2300 calls) fft : 12.33s CPU 12.33s WALL ( 2300 calls)
ffts : 1.64s CPU 0.48s WALL ( 200 calls) ffts : 0.48s CPU 0.48s WALL ( 200 calls)
fftw : 7.60s CPU 2.71s WALL ( 1800 calls) fftw : 2.44s CPU 2.45s WALL ( 1800 calls)
betagx : 2.94s CPU 0.75s WALL ( 1 calls) betagx : 3.10s CPU 3.10s WALL ( 1 calls)
qradx : 1.91s CPU 0.55s WALL ( 1 calls) qradx : 1.77s CPU 1.77s WALL ( 1 calls)
nlinit : 5.32s CPU 1.44s WALL ( 1 calls) nlinit : 5.33s CPU 5.34s WALL ( 1 calls)
init_dim : 0.03s CPU 0.02s WALL ( 1 calls) init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.04s CPU 0.03s WALL ( 1 calls) newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
from_restart : 0.03s CPU 0.01s WALL ( 1 calls) from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.07s CPU 0.02s WALL ( 101 calls) strucf : 0.02s CPU 0.03s WALL ( 101 calls)
calbec : 0.00s CPU 0.00s WALL ( 101 calls) calbec : 0.00s CPU 0.00s WALL ( 101 calls)
CP : 1m44.40s CPU 1m14.38s WALL CP : 1m22.45s CPU 1m22.97s WALL
This run was terminated on: 19: 5:33 2Oct2016 This run was terminated on: 19:56:15 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

138
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-6.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 5:33 Program CP v.6.0 starts on 5Feb2017 at 19:56:15
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -64,7 +64,7 @@
Electronic states Electronic states
----------------- -----------------
Local Spin Density calculation Local Spin Density calculation
Number of Electron = 12 Number of Electrons= 12
Spins up = 7, occupations: Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations: Spins down = 5, occupations:
@ -239,8 +239,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/o2_53.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_53.save
restart file read in 0.019 sec. restart file read in 0.029 sec.
formf: eself= 28.72384 formf: eself= 28.72384
@ -252,21 +252,21 @@
282 0.004352011192636 0.0 763.45 -31.726580320505 -31.726580320505 -31.719327177226 -31.714975166033 0.0000 0.0000 0.0000 0.0000 282 0.004352011192636 0.0 763.45 -31.726580320505 -31.726580320505 -31.719327177226 -31.714975166033 0.0000 0.0000 0.0000 0.0000
283 0.005304343573908 0.0 1044.83 -31.730225700775 -31.730225700775 -31.720299321797 -31.714994978223 0.0000 0.0000 0.0000 0.0000 283 0.005304343573908 0.0 1044.83 -31.730225700775 -31.730225700775 -31.720299321797 -31.714994978223 0.0000 0.0000 0.0000 0.0000
284 0.006201695215532 0.0 1340.88 -31.733950967363 -31.733950967363 -31.721211961930 -31.715010266715 0.0000 0.0000 0.0000 0.0000 284 0.006201695215532 0.0 1340.88 -31.733950967363 -31.733950967363 -31.721211961930 -31.715010266715 0.0000 0.0000 0.0000 0.0000
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295 0.011972568377499 0.0 2860.13 -31.754226130894 -31.754226130894 -31.727053594680 -31.715081026302 0.0000 0.0000 0.0000 0.0000 295 0.011972568377499 0.0 2860.13 -31.754226130894 -31.754226130894 -31.727053594680 -31.715081026302 0.0000 0.0000 0.0000 0.0000
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297 0.010981313202384 0.0 2804.63 -31.752713425151 -31.752713425151 -31.726068205302 -31.715086892099 0.0000 0.0000 0.0000 0.0000 297 0.010981313202384 0.0 2804.63 -31.752713425151 -31.752713425151 -31.726068205302 -31.715086892099 0.0000 0.0000 0.0000 0.0000
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299 0.010412414275553 0.0 2585.89 -31.750070158917 -31.750070158917 -31.725503073367 -31.715090659091 0.0000 0.0000 0.0000 0.0000 299 0.010412414275553 0.0 2585.89 -31.750070158918 -31.750070158918 -31.725503073367 -31.715090659092 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 300 * Physical Quantities at step: 300
@ -302,7 +302,7 @@
-29.69 -19.29 -12.28 -10.66 -10.66 -29.69 -19.29 -12.28 -10.66 -10.66
Allocated memory (kb) = 110872 Allocated memory (kb) = 110208
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -340,43 +340,43 @@
1 2.44E+03 3.2598E-02 1 2.44E+03 3.2598E-02
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
300 0.010216413246572 0.0 2438.72 -31.748478445677 -31.748478445677 -31.725309488066 -31.715093074820 0.0000 0.0000 0.0000 0.0000 300 0.010216413246572 0.0 2438.72 -31.748478445677 -31.748478445677 -31.725309488067 -31.715093074820 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_54.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_54.save
restart file written in 0.028 sec. restart file written in 0.174 sec.
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@ -385,29 +385,29 @@
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344 0.007966139222174 0.0 1915.90 -31.741234214381 -31.741234214381 -31.723032283894 -31.715066144671 0.0000 0.0000 0.0000 0.0000 344 0.007966139222174 0.0 1915.90 -31.741234214381 -31.741234214381 -31.723032283894 -31.715066144671 0.0000 0.0000 0.0000 0.0000
345 0.008414767579671 0.0 2080.31 -31.743254100774 -31.743254100774 -31.723490227393 -31.715075459813 0.0000 0.0000 0.0000 0.0000 345 0.008414767579671 0.0 2080.31 -31.743254100773 -31.743254100773 -31.723490227393 -31.715075459813 0.0000 0.0000 0.0000 0.0000
346 0.008905957330286 0.0 2233.25 -31.745206210871 -31.745206210871 -31.723989325364 -31.715083368034 0.0000 0.0000 0.0000 0.0000 346 0.008905957330286 0.0 2233.25 -31.745206210871 -31.745206210871 -31.723989325364 -31.715083368034 0.0000 0.0000 0.0000 0.0000
347 0.009454092727558 0.0 2368.27 -31.747035261495 -31.747035261495 -31.724535686364 -31.715081593637 0.0000 0.0000 0.0000 0.0000 347 0.009454092727558 0.0 2368.27 -31.747035261495 -31.747035261495 -31.724535686364 -31.715081593637 0.0000 0.0000 0.0000 0.0000
348 0.010068167125837 0.0 2482.28 -31.748734341967 -31.748734341967 -31.725151546542 -31.715083379416 0.0000 0.0000 0.0000 0.0000 348 0.010068167125837 0.0 2482.28 -31.748734341967 -31.748734341967 -31.725151546542 -31.715083379416 0.0000 0.0000 0.0000 0.0000
349 0.010737125489716 0.0 2575.94 -31.750297462575 -31.750297462575 -31.725824890805 -31.715087765315 0.0000 0.0000 0.0000 0.0000 349 0.010737125489716 0.0 2575.94 -31.750297462575 -31.750297462575 -31.725824890805 -31.715087765315 0.0000 0.0000 0.0000 0.0000
350 0.011409771562657 0.0 2652.49 -31.751706516956 -31.751706516956 -31.726506704657 -31.715096933094 0.0000 0.0000 0.0000 0.0000 350 0.011409771562657 0.0 2652.49 -31.751706516955 -31.751706516955 -31.726506704657 -31.715096933094 0.0000 0.0000 0.0000 0.0000
351 0.011997267709668 0.0 2715.78 -31.752906497081 -31.752906497081 -31.727105372962 -31.715108105252 0.0000 0.0000 0.0000 0.0000 351 0.011997267709668 0.0 2715.78 -31.752906497081 -31.752906497081 -31.727105372962 -31.715108105252 0.0000 0.0000 0.0000 0.0000
352 0.012408024359264 0.0 2768.06 -31.753822007451 -31.753822007451 -31.727524187083 -31.715116162724 0.0000 0.0000 0.0000 0.0000 352 0.012408024359264 0.0 2768.06 -31.753822007451 -31.753822007451 -31.727524187083 -31.715116162724 0.0000 0.0000 0.0000 0.0000
353 0.012592356276448 0.0 2808.34 -31.754391252507 -31.754391252507 -31.727710806506 -31.715118450230 0.0000 0.0000 0.0000 0.0000 353 0.012592356276448 0.0 2808.34 -31.754391252507 -31.754391252507 -31.727710806506 -31.715118450230 0.0000 0.0000 0.0000 0.0000
354 0.012562057880794 0.0 2831.85 -31.754576878772 -31.754576878772 -31.727673019714 -31.715110961834 0.0000 0.0000 0.0000 0.0000 354 0.012562057880794 0.0 2831.85 -31.754576878772 -31.754576878772 -31.727673019715 -31.715110961834 0.0000 0.0000 0.0000 0.0000
355 0.012370977462470 0.0 2830.86 -31.754374421981 -31.754374421981 -31.727479979670 -31.715109002207 0.0000 0.0000 0.0000 0.0000 355 0.012370977462470 0.0 2830.86 -31.754374421981 -31.754374421981 -31.727479979670 -31.715109002207 0.0000 0.0000 0.0000 0.0000
356 0.012075975961751 0.0 2796.49 -31.753752014740 -31.753752014740 -31.727184116572 -31.715108140610 0.0000 0.0000 0.0000 0.0000 356 0.012075975961751 0.0 2796.49 -31.753752014740 -31.753752014740 -31.727184116572 -31.715108140610 0.0000 0.0000 0.0000 0.0000
357 0.011710042455470 0.0 2721.22 -31.752669239790 -31.752669239790 -31.726816450981 -31.715106408526 0.0000 0.0000 0.0000 0.0000 357 0.011710042455470 0.0 2721.22 -31.752669239790 -31.752669239790 -31.726816450981 -31.715106408526 0.0000 0.0000 0.0000 0.0000
358 0.011281146342792 0.0 2601.14 -31.751094394541 -31.751094394541 -31.726382396676 -31.715101250333 0.0000 0.0000 0.0000 0.0000 358 0.011281146342792 0.0 2601.14 -31.751094394541 -31.751094394541 -31.726382396676 -31.715101250333 0.0000 0.0000 0.0000 0.0000
359 0.010783988054124 0.0 2437.21 -31.749031386101 -31.749031386101 -31.725876795165 -31.715092807111 0.0000 0.0000 0.0000 0.0000 359 0.010783988054124 0.0 2437.21 -31.749031386101 -31.749031386101 -31.725876795165 -31.715092807111 0.0000 0.0000 0.0000 0.0000
360 0.010205176337286 0.0 2235.06 -31.746523029931 -31.746523029931 -31.725288941429 -31.715083765091 0.0000 0.0000 0.0000 0.0000 360 0.010205176337286 0.0 2235.06 -31.746523029931 -31.746523029931 -31.725288941429 -31.715083765092 0.0000 0.0000 0.0000 0.0000
361 0.009519657232959 0.0 2003.56 -31.743630435920 -31.743630435920 -31.724595687153 -31.715076029920 0.0000 0.0000 0.0000 0.0000 361 0.009519657232959 0.0 2003.56 -31.743630435920 -31.743630435920 -31.724595687153 -31.715076029920 0.0000 0.0000 0.0000 0.0000
362 0.008693828144238 0.0 1752.80 -31.740414274207 -31.740414274207 -31.723761871867 -31.715068043723 0.0000 0.0000 0.0000 0.0000 362 0.008693828144238 0.0 1752.80 -31.740414274207 -31.740414274207 -31.723761871867 -31.715068043723 0.0000 0.0000 0.0000 0.0000
363 0.007706198327563 0.0 1492.35 -31.736940255036 -31.736940255036 -31.722762246898 -31.715056048571 0.0000 0.0000 0.0000 0.0000 363 0.007706198327563 0.0 1492.35 -31.736940255037 -31.736940255037 -31.722762246898 -31.715056048571 0.0000 0.0000 0.0000 0.0000
364 0.006574373570223 0.0 1230.45 -31.733302267185 -31.733302267185 -31.721612404835 -31.715038031265 0.0000 0.0000 0.0000 0.0000 364 0.006574373570223 0.0 1230.45 -31.733302267185 -31.733302267185 -31.721612404835 -31.715038031265 0.0000 0.0000 0.0000 0.0000
365 0.005363932615291 0.0 974.25 -31.729635857972 -31.729635857972 -31.720380023688 -31.715016091072 0.0000 0.0000 0.0000 0.0000 365 0.005363932615291 0.0 974.25 -31.729635857972 -31.729635857972 -31.720380023688 -31.715016091072 0.0000 0.0000 0.0000 0.0000
366 0.004167728958137 0.0 730.74 -31.726104903381 -31.726104903381 -31.719162515521 -31.714994786563 0.0000 0.0000 0.0000 0.0000 366 0.004167728958137 0.0 730.74 -31.726104903381 -31.726104903381 -31.719162515521 -31.714994786563 0.0000 0.0000 0.0000 0.0000
@ -453,7 +453,7 @@
-33.18 -17.96 -12.56 -12.09 -12.09 -33.18 -17.96 -12.56 -12.09 -12.09
Allocated memory (kb) = 110872 Allocated memory (kb) = 110208
CELL_PARAMETERS CELL_PARAMETERS
12.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000
@ -491,8 +491,8 @@
1 1.84E+03 3.2363E-02 1 1.84E+03 3.2363E-02
381 0.008684422204126 0.0 1837.78 -31.741220586777 -31.741220586777 -31.723760857304 -31.715076435100 0.0000 0.0000 0.0000 0.0000 381 0.008684422204126 0.0 1837.78 -31.741220586777 -31.741220586777 -31.723760857304 -31.715076435100 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/o2_54.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/o2_54.save
restart file written in 0.028 sec. restart file written in 0.061 sec.
@ -511,61 +511,61 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 5.55s CPU 1.57s WALL ( 1 calls) initialize : 5.37s CPU 5.40s WALL ( 1 calls)
main_loop : 100.89s CPU 73.04s WALL ( 100 calls) main_loop : 77.32s CPU 77.53s WALL ( 100 calls)
cpr_total : 100.95s CPU 73.15s WALL ( 1 calls) cpr_total : 77.39s CPU 77.85s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.05s CPU 0.03s WALL ( 1 calls) init_readfil : 0.03s CPU 0.05s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 100.95s CPU 73.15s WALL ( 100 calls) cpr_md : 77.39s CPU 77.85s WALL ( 100 calls)
move_electro : 97.53s CPU 71.66s WALL ( 100 calls) move_electro : 75.92s CPU 75.99s WALL ( 100 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 16.64s CPU 12.14s WALL ( 100 calls) rhoofr : 12.06s CPU 12.10s WALL ( 100 calls)
vofrho : 66.23s CPU 53.75s WALL ( 100 calls) vofrho : 58.22s CPU 58.23s WALL ( 100 calls)
dforce : 8.39s CPU 2.35s WALL ( 600 calls) dforce : 1.96s CPU 1.97s WALL ( 600 calls)
calphi : 0.25s CPU 0.06s WALL ( 100 calls) calphi : 0.07s CPU 0.07s WALL ( 100 calls)
newd : 4.61s CPU 2.96s WALL ( 100 calls) newd : 3.20s CPU 3.21s WALL ( 100 calls)
nlfl : 0.01s CPU 0.00s WALL ( 100 calls) nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.09s CPU 0.02s WALL ( 200 calls) ortho_iter : 0.01s CPU 0.01s WALL ( 200 calls)
rsg : 0.01s CPU 0.00s WALL ( 200 calls) rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.15s CPU 0.04s WALL ( 200 calls) rhoset : 0.04s CPU 0.04s WALL ( 200 calls)
sigset : 0.14s CPU 0.04s WALL ( 200 calls) sigset : 0.04s CPU 0.04s WALL ( 200 calls)
tauset : 0.14s CPU 0.04s WALL ( 200 calls) tauset : 0.04s CPU 0.04s WALL ( 200 calls)
ortho : 1.37s CPU 0.34s WALL ( 100 calls) ortho : 0.34s CPU 0.34s WALL ( 100 calls)
updatc : 0.09s CPU 0.02s WALL ( 100 calls) updatc : 0.02s CPU 0.02s WALL ( 100 calls)
Small boxes: Small boxes:
rhov : 0.98s CPU 0.98s WALL ( 100 calls) rhov : 0.86s CPU 0.87s WALL ( 100 calls)
fftb : 2.02s CPU 1.50s WALL ( 6200 calls) fftb : 1.63s CPU 1.63s WALL ( 6200 calls)
Low-level routines: Low-level routines:
prefor : 0.05s CPU 0.02s WALL ( 201 calls) prefor : 0.02s CPU 0.02s WALL ( 201 calls)
nlfq : 1.28s CPU 0.32s WALL ( 100 calls) nlfq : 0.33s CPU 0.33s WALL ( 100 calls)
nlsm1 : 0.84s CPU 0.21s WALL ( 301 calls) nlsm1 : 0.21s CPU 0.21s WALL ( 301 calls)
nlsm2 : 1.27s CPU 0.32s WALL ( 100 calls) nlsm2 : 0.33s CPU 0.33s WALL ( 100 calls)
fft : 17.28s CPU 11.59s WALL ( 2300 calls) fft : 12.39s CPU 12.40s WALL ( 2300 calls)
ffts : 1.70s CPU 0.48s WALL ( 200 calls) ffts : 0.49s CPU 0.49s WALL ( 200 calls)
fftw : 7.79s CPU 2.79s WALL ( 1800 calls) fftw : 2.46s CPU 2.47s WALL ( 1800 calls)
betagx : 3.07s CPU 0.82s WALL ( 1 calls) betagx : 3.10s CPU 3.10s WALL ( 1 calls)
qradx : 1.93s CPU 0.55s WALL ( 1 calls) qradx : 1.74s CPU 1.74s WALL ( 1 calls)
nlinit : 5.47s CPU 1.50s WALL ( 1 calls) nlinit : 5.31s CPU 5.32s WALL ( 1 calls)
init_dim : 0.03s CPU 0.02s WALL ( 1 calls) init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.04s CPU 0.03s WALL ( 1 calls) newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
from_restart : 0.03s CPU 0.01s WALL ( 1 calls) from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.07s CPU 0.02s WALL ( 101 calls) strucf : 0.02s CPU 0.03s WALL ( 101 calls)
calbec : 0.01s CPU 0.00s WALL ( 101 calls) calbec : 0.00s CPU 0.00s WALL ( 101 calls)
CP : 1m46.54s CPU 1m14.76s WALL CP : 1m22.81s CPU 1m23.30s WALL
This run was terminated on: 19: 6:48 2Oct2016 This run was terminated on: 19:57:38 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

198
test-suite/cp_si/benchmark.out.SVN.inp=si-vbc-lda-1.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 6:48 Program CP v.6.0 starts on 5Feb2017 at 19:57:38
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -66,7 +66,7 @@
Electronic states Electronic states
----------------- -----------------
Number of Electron = 32, of States = 16 Number of Electrons= 32, of States = 16
Occupation numbers : Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
@ -231,24 +231,24 @@
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 3.782324463893288 0.0 0.00 -2.133716481163 -2.133716481163 -2.133716481163 1.648607982731 0.0000 0.0000 0.0000 0.0000 1 3.782324463893288 0.0 0.00 -2.133716481163 -2.133716481163 -2.133716481163 1.648607982731 0.0000 0.0000 0.0000 0.0000
2 9.242173578603884 0.0 0.00 -10.844505634668 -10.844505634668 -10.844505634668 -1.602332056064 0.0000 0.0000 0.0000 0.0000 2 9.242173578603884 0.0 0.00 -10.844505634668 -10.844505634668 -10.844505634668 -1.602332056064 0.0000 0.0000 0.0000 0.0000
3 12.125314594064712 0.0 0.00 -18.508256623576 -18.508256623576 -18.508256623576 -6.382942029511 0.0000 0.0000 0.0000 0.0000 3 12.125314594064712 0.0 0.00 -18.508256623576 -18.508256623576 -18.508256623576 -6.382942029512 0.0000 0.0000 0.0000 0.0000
4 10.519541969120475 0.0 0.00 -21.231116520679 -21.231116520679 -21.231116520679 -10.711574551558 0.0000 0.0000 0.0000 0.0000 4 10.519541969120475 0.0 0.00 -21.231116520679 -21.231116520679 -21.231116520679 -10.711574551559 0.0000 0.0000 0.0000 0.0000
5 7.031328199539383 0.0 0.00 -20.761056850290 -20.761056850290 -20.761056850290 -13.729728650751 0.0000 0.0000 0.0000 0.0000 5 7.031328199539383 0.0 0.00 -20.761056850290 -20.761056850290 -20.761056850290 -13.729728650751 0.0000 0.0000 0.0000 0.0000
6 4.915221649962570 0.0 0.00 -20.800281732889 -20.800281732889 -20.800281732889 -15.885060082926 0.0000 0.0000 0.0000 0.0000 6 4.915221649962570 0.0 0.00 -20.800281732889 -20.800281732889 -20.800281732889 -15.885060082926 0.0000 0.0000 0.0000 0.0000
7 4.805443790683688 0.0 0.00 -22.759275146565 -22.759275146565 -22.759275146565 -17.953831355881 0.0000 0.0000 0.0000 0.0000 7 4.805443790683688 0.0 0.00 -22.759275146565 -22.759275146565 -22.759275146565 -17.953831355881 0.0000 0.0000 0.0000 0.0000
8 5.211573946839859 0.0 0.00 -25.383370289517 -25.383370289517 -25.383370289517 -20.171796342678 0.0000 0.0000 0.0000 0.0000 8 5.211573946839859 0.0 0.00 -25.383370289518 -25.383370289518 -25.383370289518 -20.171796342678 0.0000 0.0000 0.0000 0.0000
9 4.792592413277541 0.0 0.00 -27.009317688316 -27.009317688316 -27.009317688316 -22.216725275039 0.0000 0.0000 0.0000 0.0000 9 4.792592413277541 0.0 0.00 -27.009317688316 -27.009317688316 -27.009317688316 -22.216725275039 0.0000 0.0000 0.0000 0.0000
10 3.615553627617087 0.0 0.00 -27.391731762753 -27.391731762753 -27.391731762753 -23.776178135135 0.0000 0.0000 0.0000 0.0000 10 3.615553627617087 0.0 0.00 -27.391731762753 -27.391731762753 -27.391731762753 -23.776178135135 0.0000 0.0000 0.0000 0.0000
11 2.554418129151401 0.0 0.00 -27.459111163596 -27.459111163596 -27.459111163596 -24.904693034445 0.0000 0.0000 0.0000 0.0000 11 2.554418129151401 0.0 0.00 -27.459111163597 -27.459111163597 -27.459111163597 -24.904693034445 0.0000 0.0000 0.0000 0.0000
12 2.081565939528668 0.0 0.00 -27.921006748596 -27.921006748596 -27.921006748596 -25.839440809068 0.0000 0.0000 0.0000 0.0000 12 2.081565939528668 0.0 0.00 -27.921006748596 -27.921006748596 -27.921006748596 -25.839440809068 0.0000 0.0000 0.0000 0.0000
13 1.942733499772108 0.0 0.00 -28.647131082478 -28.647131082478 -28.647131082478 -26.704397582705 0.0000 0.0000 0.0000 0.0000 13 1.942733499772108 0.0 0.00 -28.647131082478 -28.647131082478 -28.647131082478 -26.704397582706 0.0000 0.0000 0.0000 0.0000
14 1.721918647377353 0.0 0.00 -29.181316000125 -29.181316000125 -29.181316000125 -27.459397352748 0.0000 0.0000 0.0000 0.0000 14 1.721918647377353 0.0 0.00 -29.181316000125 -29.181316000125 -29.181316000125 -27.459397352748 0.0000 0.0000 0.0000 0.0000
15 1.341973868509819 0.0 0.00 -29.385083332110 -29.385083332110 -29.385083332110 -28.043109463600 0.0000 0.0000 0.0000 0.0000 15 1.341973868509819 0.0 0.00 -29.385083332110 -29.385083332110 -29.385083332110 -28.043109463600 0.0000 0.0000 0.0000 0.0000
16 1.001044703426893 0.0 0.00 -29.479812666930 -29.479812666930 -29.479812666930 -28.478767963503 0.0000 0.0000 0.0000 0.0000 16 1.001044703426893 0.0 0.00 -29.479812666930 -29.479812666930 -29.479812666930 -28.478767963503 0.0000 0.0000 0.0000 0.0000
17 0.840284175790162 0.0 0.00 -29.684637107238 -29.684637107238 -29.684637107238 -28.844352931448 0.0000 0.0000 0.0000 0.0000 17 0.840284175790162 0.0 0.00 -29.684637107239 -29.684637107239 -29.684637107239 -28.844352931448 0.0000 0.0000 0.0000 0.0000
18 0.800652443637615 0.0 0.00 -29.991104545796 -29.991104545796 -29.991104545796 -29.190452102159 0.0000 0.0000 0.0000 0.0000 18 0.800652443637615 0.0 0.00 -29.991104545796 -29.991104545796 -29.991104545796 -29.190452102159 0.0000 0.0000 0.0000 0.0000
19 0.746841572528749 0.0 0.00 -30.258043631344 -30.258043631344 -30.258043631344 -29.511202058815 0.0000 0.0000 0.0000 0.0000 19 0.746841572528749 0.0 0.00 -30.258043631344 -30.258043631344 -30.258043631344 -29.511202058816 0.0000 0.0000 0.0000 0.0000
20 0.627835793312847 0.0 0.00 -30.408771880370 -30.408771880370 -30.408771880370 -29.780936087057 0.0000 0.0000 0.0000 0.0000 20 0.627835793312847 0.0 0.00 -30.408771880370 -30.408771880370 -30.408771880370 -29.780936087058 0.0000 0.0000 0.0000 0.0000
21 0.491856879840227 0.0 0.00 -30.486397695962 -30.486397695962 -30.486397695962 -29.994540816122 0.0000 0.0000 0.0000 0.0000 21 0.491856879840227 0.0 0.00 -30.486397695962 -30.486397695962 -30.486397695962 -29.994540816122 0.0000 0.0000 0.0000 0.0000
22 0.394832960179594 0.0 0.00 -30.563135282376 -30.563135282376 -30.563135282376 -30.168302322197 0.0000 0.0000 0.0000 0.0000 22 0.394832960179594 0.0 0.00 -30.563135282376 -30.563135282376 -30.563135282376 -30.168302322197 0.0000 0.0000 0.0000 0.0000
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@ -256,33 +256,33 @@
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writing restart file: /tmp/save/si_50.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/si_50.save
restart file written in 0.011 sec. restart file written in 0.094 sec.
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191 0.000000057867611 0.0 0.00 -31.153789796374 -31.153789796374 -31.153789796374 -31.153789738507 0.0000 0.0000 0.0000 0.0000 191 0.000000057867611 0.0 0.00 -31.153789796374 -31.153789796374 -31.153789796374 -31.153789738507 0.0000 0.0000 0.0000 0.0000
192 0.000000048448776 0.0 0.00 -31.153789808132 -31.153789808132 -31.153789808132 -31.153789759683 0.0000 0.0000 0.0000 0.0000 192 0.000000048448776 0.0 0.00 -31.153789808132 -31.153789808132 -31.153789808132 -31.153789759683 0.0000 0.0000 0.0000 0.0000
193 0.000000040547604 0.0 0.00 -31.153789817957 -31.153789817957 -31.153789817957 -31.153789777409 0.0000 0.0000 0.0000 0.0000 193 0.000000040547604 0.0 0.00 -31.153789817957 -31.153789817957 -31.153789817957 -31.153789777409 0.0000 0.0000 0.0000 0.0000
194 0.000000033923039 0.0 0.00 -31.153789826165 -31.153789826165 -31.153789826165 -31.153789792242 0.0000 0.0000 0.0000 0.0000 194 0.000000033923039 0.0 0.00 -31.153789826165 -31.153789826165 -31.153789826165 -31.153789792242 0.0000 0.0000 0.0000 0.0000
195 0.000000028371562 0.0 0.00 -31.153789833021 -31.153789833021 -31.153789833021 -31.153789804650 0.0000 0.0000 0.0000 0.0000 195 0.000000028371562 0.0 0.00 -31.153789833021 -31.153789833021 -31.153789833021 -31.153789804649 0.0000 0.0000 0.0000 0.0000
196 0.000000023721495 0.0 0.00 -31.153789838747 -31.153789838747 -31.153789838747 -31.153789815025 0.0000 0.0000 0.0000 0.0000 196 0.000000023721495 0.0 0.00 -31.153789838746 -31.153789838746 -31.153789838746 -31.153789815025 0.0000 0.0000 0.0000 0.0000
197 0.000000019828140 0.0 0.00 -31.153789843527 -31.153789843527 -31.153789843527 -31.153789823699 0.0000 0.0000 0.0000 0.0000 197 0.000000019828140 0.0 0.00 -31.153789843527 -31.153789843527 -31.153789843527 -31.153789823699 0.0000 0.0000 0.0000 0.0000
198 0.000000016569647 0.0 0.00 -31.153789847518 -31.153789847518 -31.153789847518 -31.153789830948 0.0000 0.0000 0.0000 0.0000 198 0.000000016569647 0.0 0.00 -31.153789847517 -31.153789847517 -31.153789847517 -31.153789830948 0.0000 0.0000 0.0000 0.0000
199 0.000000013843484 0.0 0.00 -31.153789850849 -31.153789850849 -31.153789850849 -31.153789837005 0.0000 0.0000 0.0000 0.0000 199 0.000000013843484 0.0 0.00 -31.153789850849 -31.153789850849 -31.153789850849 -31.153789837005 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 200 * Physical Quantities at step: 200
@ -455,7 +455,7 @@
-7.26 -3.43 -3.43 -3.43 -3.43 -3.43 -3.43 1.24 1.24 1.24 -7.26 -3.43 -3.43 -3.43 -3.43 -3.43 -3.43 1.24 1.24 1.24
1.24 1.24 1.24 3.99 3.99 3.99 1.24 1.24 1.24 3.99 3.99 3.99
Allocated memory (kb) = 7020 Allocated memory (kb) = 6620
CELL_PARAMETERS CELL_PARAMETERS
10.60000000 0.00000000 0.00000000 10.60000000 0.00000000 0.00000000
@ -511,8 +511,8 @@
1 0.00E+00 0.0000E+00 1 0.00E+00 0.0000E+00
200 0.000000011563442 0.0 0.00 -31.153789853629 -31.153789853629 -31.153789853629 -31.153789842065 0.0000 0.0000 0.0000 0.0000 200 0.000000011563442 0.0 0.00 -31.153789853629 -31.153789853629 -31.153789853629 -31.153789842065 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/si_50.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/si_50.save
restart file written in 0.012 sec. restart file written in 0.019 sec.
@ -531,59 +531,59 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 0.45s CPU 0.15s WALL ( 1 calls) initialize : 0.27s CPU 0.29s WALL ( 1 calls)
main_loop : 16.66s CPU 5.25s WALL ( 200 calls) main_loop : 5.49s CPU 5.65s WALL ( 200 calls)
cpr_total : 16.70s CPU 5.35s WALL ( 1 calls) cpr_total : 5.54s CPU 5.90s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
Called by CPR: Called by CPR:
cpr_md : 16.70s CPU 5.35s WALL ( 200 calls) cpr_md : 5.54s CPU 5.90s WALL ( 200 calls)
move_electro : 12.68s CPU 3.42s WALL ( 200 calls) move_electro : 3.67s CPU 3.76s WALL ( 200 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 2.66s CPU 0.90s WALL ( 201 calls) rhoofr : 0.84s CPU 0.88s WALL ( 201 calls)
vofrho : 3.26s CPU 0.82s WALL ( 201 calls) vofrho : 1.18s CPU 1.19s WALL ( 201 calls)
dforce : 4.91s CPU 1.24s WALL ( 1608 calls) dforce : 1.18s CPU 1.21s WALL ( 1608 calls)
calphi : 0.02s CPU 0.00s WALL ( 201 calls) calphi : 0.01s CPU 0.01s WALL ( 201 calls)
newd : 0.01s CPU 0.00s WALL ( 201 calls) newd : 0.00s CPU 0.00s WALL ( 201 calls)
nlfl : 0.00s CPU 0.00s WALL ( 201 calls) nlfl : 0.00s CPU 0.00s WALL ( 201 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.20s CPU 0.05s WALL ( 201 calls) ortho_iter : 0.03s CPU 0.03s WALL ( 201 calls)
rsg : 0.03s CPU 0.01s WALL ( 201 calls) rsg : 0.01s CPU 0.01s WALL ( 201 calls)
rhoset : 0.28s CPU 0.07s WALL ( 201 calls) rhoset : 0.07s CPU 0.07s WALL ( 201 calls)
sigset : 0.28s CPU 0.07s WALL ( 201 calls) sigset : 0.07s CPU 0.07s WALL ( 201 calls)
tauset : 0.28s CPU 0.07s WALL ( 201 calls) tauset : 0.07s CPU 0.07s WALL ( 201 calls)
ortho : 1.07s CPU 0.27s WALL ( 201 calls) ortho : 0.25s CPU 0.25s WALL ( 201 calls)
updatc : 0.15s CPU 0.04s WALL ( 201 calls) updatc : 0.04s CPU 0.04s WALL ( 201 calls)
Small boxes: Small boxes:
Low-level routines: Low-level routines:
prefor : 0.04s CPU 0.01s WALL ( 201 calls) prefor : 0.01s CPU 0.01s WALL ( 201 calls)
nlfq : 1.78s CPU 0.44s WALL ( 201 calls) nlfq : 0.47s CPU 0.47s WALL ( 201 calls)
nlsm1 : 0.58s CPU 0.15s WALL ( 202 calls) nlsm1 : 0.15s CPU 0.15s WALL ( 202 calls)
nlsm2 : 1.76s CPU 0.44s WALL ( 201 calls) nlsm2 : 0.46s CPU 0.46s WALL ( 201 calls)
fft : 1.18s CPU 0.29s WALL ( 603 calls) fft : 0.29s CPU 0.29s WALL ( 603 calls)
ffts : 0.79s CPU 0.20s WALL ( 402 calls) ffts : 0.20s CPU 0.20s WALL ( 402 calls)
fftw : 5.03s CPU 1.42s WALL ( 4824 calls) fftw : 1.38s CPU 1.43s WALL ( 4824 calls)
betagx : 0.28s CPU 0.09s WALL ( 1 calls) betagx : 0.19s CPU 0.19s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls) gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.34s CPU 0.11s WALL ( 1 calls) nlinit : 0.23s CPU 0.23s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls) init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.11s CPU 0.04s WALL ( 1 calls) from_scratch : 0.04s CPU 0.04s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.58s CPU 0.15s WALL ( 202 calls) calbec : 0.15s CPU 0.15s WALL ( 202 calls)
CP : 17.16s CPU 5.51s WALL CP : 5.82s CPU 6.22s WALL
This run was terminated on: 19: 6:54 2Oct2016 This run was terminated on: 19:57:45 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

92
test-suite/cp_si/benchmark.out.SVN.inp=si-vbc-lda-2.in
View File

@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 6:54 Program CP v.6.0 starts on 5Feb2017 at 19:57:45
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -65,7 +65,7 @@
Electronic states Electronic states
----------------- -----------------
Number of Electron = 32, of States = 16 Number of Electrons= 32, of States = 16
Occupation numbers : Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
@ -228,8 +228,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/si_50.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/si_50.save
restart file read in 0.017 sec. restart file read in 0.023 sec.
@ -254,40 +254,40 @@
setting to ZERO all velocities could generate meaningles trajectories setting to ZERO all velocities could generate meaningles trajectories
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
201 0.001337895740678 0.0 0.00 -31.142559164070 -31.142559164070 -31.142559164070 -31.141221268329 0.0000 0.0000 0.0000 0.0000 201 0.001337895740678 0.0 0.00 -31.142559164069 -31.142559164069 -31.142559164069 -31.141221268329 0.0000 0.0000 0.0000 0.0000
202 0.004355975461282 0.0 0.00 -31.147509949333 -31.147509949333 -31.147509949333 -31.143153973872 0.0000 0.0000 0.0000 0.0000 202 0.004355975461282 0.0 0.00 -31.147509949333 -31.147509949333 -31.147509949333 -31.143153973872 0.0000 0.0000 0.0000 0.0000
203 0.005849836242011 0.0 0.00 -31.151500241061 -31.151500241061 -31.151500241061 -31.145650404819 0.0000 0.0000 0.0000 0.0000 203 0.005849836242011 0.0 0.00 -31.151500241061 -31.151500241061 -31.151500241061 -31.145650404819 0.0000 0.0000 0.0000 0.0000
204 0.004238934251450 0.0 0.00 -31.151661475651 -31.151661475651 -31.151661475651 -31.147422541400 0.0000 0.0000 0.0000 0.0000 204 0.004238934251450 0.0 0.00 -31.151661475651 -31.151661475651 -31.151661475651 -31.147422541400 0.0000 0.0000 0.0000 0.0000
205 0.001867479361260 0.0 0.00 -31.150097291929 -31.150097291929 -31.150097291929 -31.148229812568 0.0000 0.0000 0.0000 0.0000 205 0.001867479361260 0.0 0.00 -31.150097291929 -31.150097291929 -31.150097291929 -31.148229812568 0.0000 0.0000 0.0000 0.0000
206 0.000998385599216 0.0 0.00 -31.149724545387 -31.149724545387 -31.149724545387 -31.148726159788 0.0000 0.0000 0.0000 0.0000 206 0.000998385599216 0.0 0.00 -31.149724545387 -31.149724545387 -31.149724545387 -31.148726159787 0.0000 0.0000 0.0000 0.0000
207 0.001450260304989 0.0 0.00 -31.150861966849 -31.150861966849 -31.150861966849 -31.149411706544 0.0000 0.0000 0.0000 0.0000 207 0.001450260304989 0.0 0.00 -31.150861966849 -31.150861966849 -31.150861966849 -31.149411706544 0.0000 0.0000 0.0000 0.0000
208 0.001807503086505 0.0 0.00 -31.152004768361 -31.152004768361 -31.152004768361 -31.150197265274 0.0000 0.0000 0.0000 0.0000 208 0.001807503086505 0.0 0.00 -31.152004768361 -31.152004768361 -31.152004768361 -31.150197265274 0.0000 0.0000 0.0000 0.0000
209 0.001457158082251 0.0 0.00 -31.152256738641 -31.152256738641 -31.152256738641 -31.150799580558 0.0000 0.0000 0.0000 0.0000 209 0.001457158082251 0.0 0.00 -31.152256738640 -31.152256738640 -31.152256738640 -31.150799580558 0.0000 0.0000 0.0000 0.0000
210 0.000882801962225 0.0 0.00 -31.152052765655 -31.152052765655 -31.152052765655 -31.151169963692 0.0000 0.0000 0.0000 0.0000 210 0.000882801962225 0.0 0.00 -31.152052765655 -31.152052765655 -31.152052765655 -31.151169963692 0.0000 0.0000 0.0000 0.0000
211 0.000624621404141 0.0 0.00 -31.152082366065 -31.152082366065 -31.152082366065 -31.151457744661 0.0000 0.0000 0.0000 0.0000 211 0.000624621404141 0.0 0.00 -31.152082366065 -31.152082366065 -31.152082366065 -31.151457744661 0.0000 0.0000 0.0000 0.0000
212 0.000640977613683 0.0 0.00 -31.152398211079 -31.152398211079 -31.152398211079 -31.151757233465 0.0000 0.0000 0.0000 0.0000 212 0.000640977613683 0.0 0.00 -31.152398211079 -31.152398211079 -31.152398211079 -31.151757233465 0.0000 0.0000 0.0000 0.0000
213 0.000621060659537 0.0 0.00 -31.152653108984 -31.152653108984 -31.152653108984 -31.152032048325 0.0000 0.0000 0.0000 0.0000 213 0.000621060659537 0.0 0.00 -31.152653108984 -31.152653108984 -31.152653108984 -31.152032048325 0.0000 0.0000 0.0000 0.0000
214 0.000470805564327 0.0 0.00 -31.152701221713 -31.152701221713 -31.152701221713 -31.152230416149 0.0000 0.0000 0.0000 0.0000 214 0.000470805564327 0.0 0.00 -31.152701221713 -31.152701221713 -31.152701221713 -31.152230416149 0.0000 0.0000 0.0000 0.0000
215 0.000325036373163 0.0 0.00 -31.152693826580 -31.152693826580 -31.152693826580 -31.152368790207 0.0000 0.0000 0.0000 0.0000 215 0.000325036373163 0.0 0.00 -31.152693826580 -31.152693826580 -31.152693826580 -31.152368790207 0.0000 0.0000 0.0000 0.0000
216 0.000276570445133 0.0 0.00 -31.152769737833 -31.152769737833 -31.152769737833 -31.152493167388 0.0000 0.0000 0.0000 0.0000 216 0.000276570445133 0.0 0.00 -31.152769737834 -31.152769737834 -31.152769737834 -31.152493167389 0.0000 0.0000 0.0000 0.0000
217 0.000272760444078 0.0 0.00 -31.152888995182 -31.152888995182 -31.152888995182 -31.152616234738 0.0000 0.0000 0.0000 0.0000 217 0.000272760444078 0.0 0.00 -31.152888995182 -31.152888995182 -31.152888995182 -31.152616234738 0.0000 0.0000 0.0000 0.0000
218 0.000237801322672 0.0 0.00 -31.152957514911 -31.152957514911 -31.152957514911 -31.152719713589 0.0000 0.0000 0.0000 0.0000 218 0.000237801322672 0.0 0.00 -31.152957514912 -31.152957514912 -31.152957514912 -31.152719713589 0.0000 0.0000 0.0000 0.0000
219 0.000176220837044 0.0 0.00 -31.152970538959 -31.152970538959 -31.152970538959 -31.152794318122 0.0000 0.0000 0.0000 0.0000 219 0.000176220837044 0.0 0.00 -31.152970538959 -31.152970538959 -31.152970538959 -31.152794318122 0.0000 0.0000 0.0000 0.0000
220 0.000134130442775 0.0 0.00 -31.152986517574 -31.152986517574 -31.152986517574 -31.152852387131 0.0000 0.0000 0.0000 0.0000 220 0.000134130442775 0.0 0.00 -31.152986517574 -31.152986517574 -31.152986517574 -31.152852387131 0.0000 0.0000 0.0000 0.0000
221 0.000122279942028 0.0 0.00 -31.153029498562 -31.153029498562 -31.153029498562 -31.152907218620 0.0000 0.0000 0.0000 0.0000 221 0.000122279942028 0.0 0.00 -31.153029498562 -31.153029498562 -31.153029498562 -31.152907218620 0.0000 0.0000 0.0000 0.0000
222 0.000113737037143 0.0 0.00 -31.153071685607 -31.153071685607 -31.153071685607 -31.152957948570 0.0000 0.0000 0.0000 0.0000 222 0.000113737037143 0.0 0.00 -31.153071685607 -31.153071685607 -31.153071685607 -31.152957948570 0.0000 0.0000 0.0000 0.0000
223 0.000091550116660 0.0 0.00 -31.153089223370 -31.153089223370 -31.153089223370 -31.152997673253 0.0000 0.0000 0.0000 0.0000 223 0.000091550116660 0.0 0.00 -31.153089223370 -31.153089223370 -31.153089223370 -31.152997673254 0.0000 0.0000 0.0000 0.0000
224 0.000066743140848 0.0 0.00 -31.153093038400 -31.153093038400 -31.153093038400 -31.153026295259 0.0000 0.0000 0.0000 0.0000 224 0.000066743140848 0.0 0.00 -31.153093038400 -31.153093038400 -31.153093038400 -31.153026295259 0.0000 0.0000 0.0000 0.0000
225 0.000053846160383 0.0 0.00 -31.153103824656 -31.153103824656 -31.153103824656 -31.153049978496 0.0000 0.0000 0.0000 0.0000 225 0.000053846160383 0.0 0.00 -31.153103824656 -31.153103824656 -31.153103824656 -31.153049978496 0.0000 0.0000 0.0000 0.0000
226 0.000050302905671 0.0 0.00 -31.153122822387 -31.153122822387 -31.153122822387 -31.153072519481 0.0000 0.0000 0.0000 0.0000 226 0.000050302905671 0.0 0.00 -31.153122822387 -31.153122822387 -31.153122822387 -31.153072519481 0.0000 0.0000 0.0000 0.0000
227 0.000044901302893 0.0 0.00 -31.153137311043 -31.153137311043 -31.153137311043 -31.153092409740 0.0000 0.0000 0.0000 0.0000 227 0.000044901302893 0.0 0.00 -31.153137311043 -31.153137311043 -31.153137311043 -31.153092409740 0.0000 0.0000 0.0000 0.0000
228 0.000034524566659 0.0 0.00 -31.153141929377 -31.153141929377 -31.153141929377 -31.153107404810 0.0000 0.0000 0.0000 0.0000 228 0.000034524566659 0.0 0.00 -31.153141929377 -31.153141929377 -31.153141929377 -31.153107404810 0.0000 0.0000 0.0000 0.0000
229 0.000025068463208 0.0 0.00 -31.153143381172 -31.153143381172 -31.153143381172 -31.153118312709 0.0000 0.0000 0.0000 0.0000 229 0.000025068463208 0.0 0.00 -31.153143381172 -31.153143381172 -31.153143381172 -31.153118312709 0.0000 0.0000 0.0000 0.0000
230 0.000020767071577 0.0 0.00 -31.153148331197 -31.153148331197 -31.153148331197 -31.153127564126 0.0000 0.0000 0.0000 0.0000 230 0.000020767071577 0.0 0.00 -31.153148331197 -31.153148331197 -31.153148331197 -31.153127564125 0.0000 0.0000 0.0000 0.0000
231 0.000019312797177 0.0 0.00 -31.153155511248 -31.153155511248 -31.153155511248 -31.153136198451 0.0000 0.0000 0.0000 0.0000 231 0.000019312797177 0.0 0.00 -31.153155511248 -31.153155511248 -31.153155511248 -31.153136198451 0.0000 0.0000 0.0000 0.0000
232 0.000016820665504 0.0 0.00 -31.153160394869 -31.153160394869 -31.153160394869 -31.153143574203 0.0000 0.0000 0.0000 0.0000 232 0.000016820665504 0.0 0.00 -31.153160394869 -31.153160394869 -31.153160394869 -31.153143574203 0.0000 0.0000 0.0000 0.0000
233 0.000012965842525 0.0 0.00 -31.153162135040 -31.153162135040 -31.153162135040 -31.153149169197 0.0000 0.0000 0.0000 0.0000 233 0.000012965842525 0.0 0.00 -31.153162135040 -31.153162135040 -31.153162135040 -31.153149169197 0.0000 0.0000 0.0000 0.0000
234 0.000009872759945 0.0 0.00 -31.153163350579 -31.153163350579 -31.153163350579 -31.153153477819 0.0000 0.0000 0.0000 0.0000 234 0.000009872759945 0.0 0.00 -31.153163350578 -31.153163350578 -31.153163350578 -31.153153477819 0.0000 0.0000 0.0000 0.0000
235 0.000008432578396 0.0 0.00 -31.153165674909 -31.153165674909 -31.153165674909 -31.153157242331 0.0000 0.0000 0.0000 0.0000 235 0.000008432578396 0.0 0.00 -31.153165674909 -31.153165674909 -31.153165674909 -31.153157242331 0.0000 0.0000 0.0000 0.0000
236 0.000007573870376 0.0 0.00 -31.153168193713 -31.153168193713 -31.153168193713 -31.153160619843 0.0000 0.0000 0.0000 0.0000 236 0.000007573870376 0.0 0.00 -31.153168193713 -31.153168193713 -31.153168193713 -31.153160619843 0.0000 0.0000 0.0000 0.0000
237 0.000006285449469 0.0 0.00 -31.153169654913 -31.153169654913 -31.153169654913 -31.153163369463 0.0000 0.0000 0.0000 0.0000 237 0.000006285449469 0.0 0.00 -31.153169654913 -31.153169654913 -31.153169654913 -31.153163369463 0.0000 0.0000 0.0000 0.0000
@ -302,7 +302,7 @@
246 0.000001174787169 0.0 0.00 -31.153174847208 -31.153174847208 -31.153174847208 -31.153173672421 0.0000 0.0000 0.0000 0.0000 246 0.000001174787169 0.0 0.00 -31.153174847208 -31.153174847208 -31.153174847208 -31.153173672421 0.0000 0.0000 0.0000 0.0000
247 0.000000944227025 0.0 0.00 -31.153175026202 -31.153175026202 -31.153175026202 -31.153174081975 0.0000 0.0000 0.0000 0.0000 247 0.000000944227025 0.0 0.00 -31.153175026202 -31.153175026202 -31.153175026202 -31.153174081975 0.0000 0.0000 0.0000 0.0000
248 0.000000748338633 0.0 0.00 -31.153175155596 -31.153175155596 -31.153175155596 -31.153174407258 0.0000 0.0000 0.0000 0.0000 248 0.000000748338633 0.0 0.00 -31.153175155596 -31.153175155596 -31.153175155596 -31.153174407258 0.0000 0.0000 0.0000 0.0000
249 0.000000633346866 0.0 0.00 -31.153175319217 -31.153175319217 -31.153175319217 -31.153174685870 0.0000 0.0000 0.0000 0.0000 249 0.000000633346866 0.0 0.00 -31.153175319216 -31.153175319216 -31.153175319216 -31.153174685870 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 250 * Physical Quantities at step: 250
Pressure of Nuclei (GPa) 0.00000 250 Pressure of Nuclei (GPa) 0.00000 250
@ -326,7 +326,7 @@
-7.27 -3.50 -3.47 -3.47 -3.41 -3.39 -3.34 1.20 1.22 1.23 -7.27 -3.50 -3.47 -3.47 -3.41 -3.39 -3.34 1.20 1.22 1.23
1.25 1.26 1.30 3.93 4.01 4.03 1.25 1.26 1.30 3.93 4.01 4.03
Allocated memory (kb) = 8436 Allocated memory (kb) = 8036
CELL_PARAMETERS CELL_PARAMETERS
10.60000000 0.00000000 0.00000000 10.60000000 0.00000000 0.00000000
@ -382,8 +382,8 @@
1 0.00E+00 1.7949E-03 1 0.00E+00 1.7949E-03
250 0.000000559806904 0.0 0.00 -31.153175491675 -31.153175491675 -31.153175491675 -31.153174931868 0.0000 0.0000 0.0000 0.0000 250 0.000000559806904 0.0 0.00 -31.153175491675 -31.153175491675 -31.153175491675 -31.153174931868 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/si_50.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/si_50.save
restart file written in 0.011 sec. restart file written in 0.019 sec.
@ -402,59 +402,59 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 0.38s CPU 0.14s WALL ( 1 calls) initialize : 0.27s CPU 0.29s WALL ( 1 calls)
main_loop : 4.09s CPU 1.29s WALL ( 50 calls) main_loop : 1.37s CPU 1.41s WALL ( 50 calls)
cpr_total : 4.11s CPU 1.32s WALL ( 1 calls) cpr_total : 1.39s CPU 1.46s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.04s CPU 0.03s WALL ( 1 calls) init_readfil : 0.03s CPU 0.03s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 4.11s CPU 1.32s WALL ( 50 calls) cpr_md : 1.39s CPU 1.46s WALL ( 50 calls)
move_electro : 3.12s CPU 0.84s WALL ( 50 calls) move_electro : 0.92s CPU 0.93s WALL ( 50 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 0.66s CPU 0.22s WALL ( 50 calls) rhoofr : 0.21s CPU 0.22s WALL ( 50 calls)
vofrho : 0.80s CPU 0.20s WALL ( 50 calls) vofrho : 0.29s CPU 0.29s WALL ( 50 calls)
dforce : 1.19s CPU 0.30s WALL ( 400 calls) dforce : 0.29s CPU 0.29s WALL ( 400 calls)
calphi : 0.00s CPU 0.00s WALL ( 50 calls) calphi : 0.00s CPU 0.00s WALL ( 50 calls)
newd : 0.00s CPU 0.00s WALL ( 50 calls) newd : 0.00s CPU 0.00s WALL ( 50 calls)
nlfl : 0.00s CPU 0.00s WALL ( 50 calls) nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.05s CPU 0.01s WALL ( 50 calls) ortho_iter : 0.01s CPU 0.01s WALL ( 50 calls)
rsg : 0.01s CPU 0.00s WALL ( 50 calls) rsg : 0.00s CPU 0.00s WALL ( 50 calls)
rhoset : 0.07s CPU 0.02s WALL ( 50 calls) rhoset : 0.02s CPU 0.02s WALL ( 50 calls)
sigset : 0.07s CPU 0.02s WALL ( 50 calls) sigset : 0.02s CPU 0.02s WALL ( 50 calls)
tauset : 0.07s CPU 0.02s WALL ( 50 calls) tauset : 0.02s CPU 0.02s WALL ( 50 calls)
ortho : 0.26s CPU 0.07s WALL ( 50 calls) ortho : 0.06s CPU 0.06s WALL ( 50 calls)
updatc : 0.04s CPU 0.01s WALL ( 50 calls) updatc : 0.01s CPU 0.01s WALL ( 50 calls)
Small boxes: Small boxes:
Low-level routines: Low-level routines:
prefor : 0.01s CPU 0.00s WALL ( 51 calls) prefor : 0.00s CPU 0.00s WALL ( 51 calls)
nlfq : 0.43s CPU 0.11s WALL ( 50 calls) nlfq : 0.12s CPU 0.12s WALL ( 50 calls)
nlsm1 : 0.14s CPU 0.04s WALL ( 51 calls) nlsm1 : 0.04s CPU 0.04s WALL ( 51 calls)
nlsm2 : 0.43s CPU 0.11s WALL ( 50 calls) nlsm2 : 0.12s CPU 0.11s WALL ( 50 calls)
fft : 0.29s CPU 0.07s WALL ( 150 calls) fft : 0.07s CPU 0.07s WALL ( 150 calls)
ffts : 0.19s CPU 0.05s WALL ( 100 calls) ffts : 0.05s CPU 0.05s WALL ( 100 calls)
fftw : 1.25s CPU 0.35s WALL ( 1200 calls) fftw : 0.35s CPU 0.35s WALL ( 1200 calls)
betagx : 0.28s CPU 0.08s WALL ( 1 calls) betagx : 0.19s CPU 0.19s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.33s CPU 0.10s WALL ( 1 calls) nlinit : 0.23s CPU 0.24s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls) init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.02s CPU 0.01s WALL ( 1 calls) from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.14s CPU 0.04s WALL ( 51 calls) calbec : 0.04s CPU 0.04s WALL ( 51 calls)
CP : 4.51s CPU 1.47s WALL CP : 1.66s CPU 1.75s WALL
This run was terminated on: 19: 6:55 2Oct2016 This run was terminated on: 19:57:46 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

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@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 7:22 Program CP v.6.0 starts on 5Feb2017 at 19:58:16
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -75,7 +75,7 @@
Electronic states Electronic states
----------------- -----------------
Number of Electron = 96, of States = 48 Number of Electrons= 96, of States = 48
Occupation numbers : Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
@ -279,25 +279,25 @@
in g-space = 96.000000 in r-space = 96.000000 in g-space = 96.000000 in r-space = 96.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 8.193012436558234 0.0 0.00 -20.900041955293 -20.900041955293 -20.900041955293 -12.707029518735 0.0000 0.0000 0.0000 0.0000 1 8.193012436558234 0.0 0.00 -20.900041955294 -20.900041955294 -20.900041955294 -12.707029518736 0.0000 0.0000 0.0000 0.0000
2 19.473752507313122 0.0 0.00 -43.993294672154 -43.993294672154 -43.993294672154 -24.519542164840 0.0000 0.0000 0.0000 0.0000 2 19.473752507313126 0.0 0.00 -43.993294672154 -43.993294672154 -43.993294672154 -24.519542164841 0.0000 0.0000 0.0000 0.0000
3 28.541511850153025 0.0 0.00 -73.118034541738 -73.118034541738 -73.118034541738 -44.576522691585 0.0000 0.0000 0.0000 0.0000 3 28.541511850153032 0.0 0.00 -73.118034541738 -73.118034541738 -73.118034541738 -44.576522691585 0.0000 0.0000 0.0000 0.0000
4 32.531686946068902 0.0 0.00 -102.215355817244 -102.215355817244 -102.215355817244 -69.683668871175 0.0000 0.0000 0.0000 0.0000 4 32.531686946068916 0.0 0.00 -102.215355817244 -102.215355817244 -102.215355817244 -69.683668871175 0.0000 0.0000 0.0000 0.0000
5 31.489033605436475 0.0 0.00 -127.114776653473 -127.114776653473 -127.114776653473 -95.625743048037 0.0000 0.0000 0.0000 0.0000 5 31.489033605436475 0.0 0.00 -127.114776653473 -127.114776653473 -127.114776653473 -95.625743048037 0.0000 0.0000 0.0000 0.0000
6 27.130853515129502 0.0 0.00 -146.218135012818 -146.218135012818 -146.218135012818 -119.087281497689 0.0000 0.0000 0.0000 0.0000 6 27.130853515129502 0.0 0.00 -146.218135012818 -146.218135012818 -146.218135012818 -119.087281497689 0.0000 0.0000 0.0000 0.0000
7 21.542744785881069 0.0 0.00 -159.931227697718 -159.931227697718 -159.931227697718 -138.388482911837 0.0000 0.0000 0.0000 0.0000 7 21.542744785881069 0.0 0.00 -159.931227697718 -159.931227697718 -159.931227697718 -138.388482911837 0.0000 0.0000 0.0000 0.0000
8 16.255471480079969 0.0 0.00 -169.546099270533 -169.546099270533 -169.546099270533 -153.290627790454 0.0000 0.0000 0.0000 0.0000 8 16.255471480079969 0.0 0.00 -169.546099270533 -169.546099270533 -169.546099270533 -153.290627790453 0.0000 0.0000 0.0000 0.0000
9 11.995945636556083 0.0 0.00 -176.397091147817 -176.397091147817 -176.397091147817 -164.401145511261 0.0000 0.0000 0.0000 0.0000 9 11.995945636556087 0.0 0.00 -176.397091147817 -176.397091147817 -176.397091147817 -164.401145511261 0.0000 0.0000 0.0000 0.0000
10 8.882580159767439 0.0 0.00 -181.496771151164 -181.496771151164 -181.496771151164 -172.614190991397 0.0000 0.0000 0.0000 0.0000 10 8.882580159767441 0.0 0.00 -181.496771151164 -181.496771151164 -181.496771151164 -172.614190991396 0.0000 0.0000 0.0000 0.0000
11 6.726961381592686 0.0 0.00 -185.494784451864 -185.494784451864 -185.494784451864 -178.767823070271 0.0000 0.0000 0.0000 0.0000 11 6.726961381592686 0.0 0.00 -185.494784451864 -185.494784451864 -185.494784451864 -178.767823070272 0.0000 0.0000 0.0000 0.0000
12 5.258574141907735 0.0 0.00 -188.765526294890 -188.765526294890 -188.765526294890 -183.506952152983 0.0000 0.0000 0.0000 0.0000 12 5.258574141907735 0.0 0.00 -188.765526294890 -188.765526294890 -188.765526294890 -183.506952152983 0.0000 0.0000 0.0000 0.0000
13 4.239192225461252 0.0 0.00 -191.512164804806 -191.512164804806 -191.512164804806 -187.272972579345 0.0000 0.0000 0.0000 0.0000 13 4.239192225461254 0.0 0.00 -191.512164804806 -191.512164804806 -191.512164804806 -187.272972579345 0.0000 0.0000 0.0000 0.0000
14 3.498757127345367 0.0 0.00 -193.846081274240 -193.846081274240 -193.846081274240 -190.347324146895 0.0000 0.0000 0.0000 0.0000 14 3.498757127345368 0.0 0.00 -193.846081274242 -193.846081274242 -193.846081274242 -190.347324146897 0.0000 0.0000 0.0000 0.0000
15 2.931416371299500 0.0 0.00 -195.836207179759 -195.836207179759 -195.836207179759 -192.904790808459 0.0000 0.0000 0.0000 0.0000 15 2.931416371299499 0.0 0.00 -195.836207179758 -195.836207179758 -195.836207179758 -192.904790808459 0.0000 0.0000 0.0000 0.0000
16 2.477745837915712 0.0 0.00 -197.534682283579 -197.534682283579 -197.534682283579 -195.056936445663 0.0000 0.0000 0.0000 0.0000 16 2.477745837915712 0.0 0.00 -197.534682283578 -197.534682283578 -197.534682283578 -195.056936445662 0.0000 0.0000 0.0000 0.0000
17 2.106433474669166 0.0 0.00 -198.987288460643 -198.987288460643 -198.987288460643 -196.880854985974 0.0000 0.0000 0.0000 0.0000 17 2.106433474669168 0.0 0.00 -198.987288460643 -198.987288460643 -198.987288460643 -196.880854985974 0.0000 0.0000 0.0000 0.0000
18 1.800545599648065 0.0 0.00 -200.235820553558 -200.235820553558 -200.235820553558 -198.435274953910 0.0000 0.0000 0.0000 0.0000 18 1.800545599648065 0.0 0.00 -200.235820553559 -200.235820553559 -200.235820553559 -198.435274953911 0.0000 0.0000 0.0000 0.0000
19 1.549188114352228 0.0 0.00 -201.317318889739 -201.317318889739 -201.317318889739 -199.768130775387 0.0000 0.0000 0.0000 0.0000 19 1.549188114352228 0.0 0.00 -201.317318889740 -201.317318889740 -201.317318889740 -199.768130775387 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 20 * Physical Quantities at step: 20
@ -322,7 +322,7 @@
-5.73 -5.49 -5.33 -5.13 -5.04 -4.59 -4.28 -3.96 -3.81 -2.42 -5.73 -5.49 -5.33 -5.13 -5.04 -4.59 -4.28 -3.96 -3.81 -2.42
-2.20 -1.14 0.96 3.91 6.90 7.50 7.94 9.29 -2.20 -1.14 0.96 3.91 6.90 7.50 7.94 9.29
Allocated memory (kb) = 22144 Allocated memory (kb) = 21180
CELL_PARAMETERS CELL_PARAMETERS
9.28990000 0.00000000 0.00000000 9.28990000 0.00000000 0.00000000
@ -383,10 +383,10 @@
Species Temp (K) Mean Square Displacement (a.u.) Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00 1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00 2 0.00E+00 0.0000E+00
20 1.343468244404253 0.0 0.00 -202.262930473845 -202.262930473845 -202.262930473845 -200.919462229441 0.0000 0.0000 0.0000 0.0000 20 1.343468244404253 0.0 0.00 -202.262930473844 -202.262930473844 -202.262930473844 -200.919462229440 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/sio2_91.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/sio2_91.save
restart file written in 0.021 sec. restart file written in 0.113 sec.
@ -405,58 +405,58 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 2.95s CPU 0.81s WALL ( 1 calls) initialize : 2.50s CPU 2.52s WALL ( 1 calls)
main_loop : 10.76s CPU 3.49s WALL ( 20 calls) main_loop : 4.71s CPU 4.73s WALL ( 20 calls)
cpr_total : 10.80s CPU 3.52s WALL ( 1 calls) cpr_total : 4.73s CPU 4.87s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
Called by CPR: Called by CPR:
cpr_md : 10.80s CPU 3.52s WALL ( 20 calls) cpr_md : 4.73s CPU 4.87s WALL ( 20 calls)
move_electro : 7.91s CPU 2.49s WALL ( 20 calls) move_electro : 3.69s CPU 3.70s WALL ( 20 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 2.15s CPU 0.83s WALL ( 21 calls) rhoofr : 0.65s CPU 0.66s WALL ( 21 calls)
vofrho : 0.78s CPU 0.23s WALL ( 21 calls) vofrho : 0.42s CPU 0.42s WALL ( 21 calls)
dforce : 3.21s CPU 0.80s WALL ( 504 calls) dforce : 0.80s CPU 0.80s WALL ( 504 calls)
calphi : 0.21s CPU 0.13s WALL ( 21 calls) calphi : 0.13s CPU 0.13s WALL ( 21 calls)
newd : 1.88s CPU 0.60s WALL ( 21 calls) newd : 1.85s CPU 1.85s WALL ( 21 calls)
Called by ortho: Called by ortho:
ortho_iter : 0.33s CPU 0.09s WALL ( 21 calls) ortho_iter : 0.08s CPU 0.08s WALL ( 21 calls)
rsg : 0.01s CPU 0.01s WALL ( 21 calls) rsg : 0.01s CPU 0.01s WALL ( 21 calls)
rhoset : 0.13s CPU 0.12s WALL ( 21 calls) rhoset : 0.12s CPU 0.12s WALL ( 21 calls)
sigset : 0.11s CPU 0.11s WALL ( 21 calls) sigset : 0.12s CPU 0.12s WALL ( 21 calls)
tauset : 0.11s CPU 0.11s WALL ( 21 calls) tauset : 0.12s CPU 0.12s WALL ( 21 calls)
ortho : 2.53s CPU 0.90s WALL ( 21 calls) ortho : 0.94s CPU 0.94s WALL ( 21 calls)
updatc : 0.17s CPU 0.07s WALL ( 21 calls) updatc : 0.07s CPU 0.07s WALL ( 21 calls)
Small boxes: Small boxes:
rhov : 1.43s CPU 0.41s WALL ( 21 calls) rhov : 0.24s CPU 0.24s WALL ( 21 calls)
fftb : 1.25s CPU 0.40s WALL ( 1554 calls) fftb : 1.22s CPU 1.22s WALL ( 4662 calls)
Low-level routines: Low-level routines:
prefor : 0.03s CPU 0.01s WALL ( 21 calls) prefor : 0.01s CPU 0.01s WALL ( 21 calls)
nlsm1 : 2.11s CPU 0.53s WALL ( 64 calls) nlsm1 : 0.55s CPU 0.55s WALL ( 64 calls)
fft : 0.61s CPU 0.22s WALL ( 84 calls) fft : 0.22s CPU 0.22s WALL ( 84 calls)
ffts : 0.15s CPU 0.04s WALL ( 42 calls) ffts : 0.04s CPU 0.04s WALL ( 42 calls)
fftw : 2.55s CPU 0.81s WALL ( 1512 calls) fftw : 0.82s CPU 0.83s WALL ( 1512 calls)
betagx : 1.28s CPU 0.33s WALL ( 1 calls) betagx : 1.32s CPU 1.32s WALL ( 1 calls)
qradx : 0.69s CPU 0.19s WALL ( 1 calls) qradx : 0.54s CPU 0.54s WALL ( 1 calls)
gram : 0.03s CPU 0.01s WALL ( 1 calls) gram : 0.02s CPU 0.02s WALL ( 1 calls)
nlinit : 2.32s CPU 0.61s WALL ( 1 calls) nlinit : 2.21s CPU 2.22s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls) init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.61s CPU 0.19s WALL ( 1 calls) from_scratch : 0.27s CPU 0.28s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.28s CPU 0.07s WALL ( 22 calls) calbec : 0.07s CPU 0.07s WALL ( 22 calls)
CP : 13.80s CPU 4.39s WALL CP : 7.28s CPU 7.46s WALL
This run was terminated on: 19: 7:26 2Oct2016 This run was terminated on: 19:58:23 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

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@ -1,5 +1,5 @@
Program CP v.6.0 starts on 2Oct2016 at 19: 7:26 Program CP v.6.0 starts on 5Feb2017 at 19:58:23
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Dumping input parameters Dumping input parameters
@ -74,7 +74,7 @@
Electronic states Electronic states
----------------- -----------------
Number of Electron = 96, of States = 48 Number of Electrons= 96, of States = 48
Occupation numbers : Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
@ -271,8 +271,8 @@
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /tmp/save/sio2_91.save reading restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/sio2_91.save
restart file read in 0.024 sec. restart file read in 0.032 sec.
formf: eself= 210.64152 formf: eself= 210.64152
@ -284,46 +284,46 @@
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.782350687234556 0.0 0.00 -203.097531808537 -203.097531808537 -203.097531808537 -202.315181121303 0.0000 0.0000 0.0000 0.0000 1 0.782350687234556 0.0 0.00 -203.097531808537 -203.097531808537 -203.097531808537 -202.315181121303 0.0000 0.0000 0.0000 0.0000
2 1.912924470424395 0.0 0.00 -205.517995215167 -205.517995215167 -205.517995215167 -203.605070744743 0.0000 0.0000 0.0000 0.0000 2 1.912924470424394 0.0 0.00 -205.517995215166 -205.517995215166 -205.517995215166 -203.605070744742 0.0000 0.0000 0.0000 0.0000
3 2.319246686105439 0.0 0.00 -207.732593413128 -207.732593413128 -207.732593413128 -205.413346727022 0.0000 0.0000 0.0000 0.0000 3 2.319246686105439 0.0 0.00 -207.732593413129 -207.732593413129 -207.732593413129 -205.413346727023 0.0000 0.0000 0.0000 0.0000
4 1.884530700825052 0.0 0.00 -208.919760096509 -208.919760096509 -208.919760096509 -207.035229395684 0.0000 0.0000 0.0000 0.0000 4 1.884530700825054 0.0 0.00 -208.919760096508 -208.919760096508 -208.919760096508 -207.035229395683 0.0000 0.0000 0.0000 0.0000
5 1.277001951436494 0.0 0.00 -209.493834334763 -209.493834334763 -209.493834334763 -208.216832383327 0.0000 0.0000 0.0000 0.0000 5 1.277001951436495 0.0 0.00 -209.493834334763 -209.493834334763 -209.493834334763 -208.216832383327 0.0000 0.0000 0.0000 0.0000
6 0.902794820915813 0.0 0.00 -209.969609385391 -209.969609385391 -209.969609385391 -209.066814564475 0.0000 0.0000 0.0000 0.0000 6 0.902794820915814 0.0 0.00 -209.969609385391 -209.969609385391 -209.969609385391 -209.066814564475 0.0000 0.0000 0.0000 0.0000
7 0.708304899957776 0.0 0.00 -210.416559321982 -210.416559321982 -210.416559321982 -209.708254422024 0.0000 0.0000 0.0000 0.0000 7 0.708304899957776 0.0 0.00 -210.416559321980 -210.416559321980 -210.416559321980 -209.708254422022 0.0000 0.0000 0.0000 0.0000
8 0.574998369477252 0.0 0.00 -210.792123068834 -210.792123068834 -210.792123068834 -210.217124699356 0.0000 0.0000 0.0000 0.0000 8 0.574998369477254 0.0 0.00 -210.792123068834 -210.792123068834 -210.792123068834 -210.217124699357 0.0000 0.0000 0.0000 0.0000
9 0.462197816937526 0.0 0.00 -211.090464737615 -211.090464737615 -211.090464737615 -210.628266920677 0.0000 0.0000 0.0000 0.0000 9 0.462197816937529 0.0 0.00 -211.090464737615 -211.090464737615 -211.090464737615 -210.628266920677 0.0000 0.0000 0.0000 0.0000
10 0.363984612357657 0.0 0.00 -211.317484698395 -211.317484698395 -211.317484698395 -210.953500086037 0.0000 0.0000 0.0000 0.0000 10 0.363984612357662 0.0 0.00 -211.317484698394 -211.317484698394 -211.317484698394 -210.953500086037 0.0000 0.0000 0.0000 0.0000
11 0.286535509275408 0.0 0.00 -211.495865648827 -211.495865648827 -211.495865648827 -211.209330139552 0.0000 0.0000 0.0000 0.0000 11 0.286535509275414 0.0 0.00 -211.495865648826 -211.495865648826 -211.495865648826 -211.209330139551 0.0000 0.0000 0.0000 0.0000
12 0.229902735970106 0.0 0.00 -211.643438433862 -211.643438433862 -211.643438433862 -211.413535697892 0.0000 0.0000 0.0000 0.0000 12 0.229902735970109 0.0 0.00 -211.643438433862 -211.643438433862 -211.643438433862 -211.413535697892 0.0000 0.0000 0.0000 0.0000
13 0.185038508386293 0.0 0.00 -211.764025009961 -211.764025009961 -211.764025009961 -211.578986501575 0.0000 0.0000 0.0000 0.0000 13 0.185038508386292 0.0 0.00 -211.764025009962 -211.764025009962 -211.764025009962 -211.578986501576 0.0000 0.0000 0.0000 0.0000
14 0.143235018524543 0.0 0.00 -211.853102888746 -211.853102888746 -211.853102888746 -211.709867870221 0.0000 0.0000 0.0000 0.0000 14 0.143235018524538 0.0 0.00 -211.853102888744 -211.853102888744 -211.853102888744 -211.709867870220 0.0000 0.0000 0.0000 0.0000
15 0.102979232782192 0.0 0.00 -211.910213399611 -211.910213399611 -211.910213399611 -211.807234166828 0.0000 0.0000 0.0000 0.0000 15 0.102979232782186 0.0 0.00 -211.910213399611 -211.910213399611 -211.910213399611 -211.807234166829 0.0000 0.0000 0.0000 0.0000
16 0.067808999008611 0.0 0.00 -211.941842271995 -211.941842271995 -211.941842271995 -211.874033272987 0.0000 0.0000 0.0000 0.0000 16 0.067808999008605 0.0 0.00 -211.941842271995 -211.941842271995 -211.941842271995 -211.874033272986 0.0000 0.0000 0.0000 0.0000
17 0.041026580257788 0.0 0.00 -211.957105621523 -211.957105621523 -211.957105621523 -211.916079041265 0.0000 0.0000 0.0000 0.0000 17 0.041026580257784 0.0 0.00 -211.957105621523 -211.957105621523 -211.957105621523 -211.916079041265 0.0000 0.0000 0.0000 0.0000
18 0.023459908796641 0.0 0.00 -211.964235961443 -211.964235961443 -211.964235961443 -211.940776052646 0.0000 0.0000 0.0000 0.0000 18 0.023459908796639 0.0 0.00 -211.964235961442 -211.964235961442 -211.964235961442 -211.940776052645 0.0000 0.0000 0.0000 0.0000
19 0.013547426188474 0.0 0.00 -211.968565633886 -211.968565633886 -211.968565633886 -211.955018207697 0.0000 0.0000 0.0000 0.0000 19 0.013547426188473 0.0 0.00 -211.968565633885 -211.968565633885 -211.968565633885 -211.955018207697 0.0000 0.0000 0.0000 0.0000
20 0.008495704449592 0.0 0.00 -211.972162804089 -211.972162804089 -211.972162804089 -211.963667099640 0.0000 0.0000 0.0000 0.0000 20 0.008495704449592 0.0 0.00 -211.972162804089 -211.972162804089 -211.972162804089 -211.963667099639 0.0000 0.0000 0.0000 0.0000
21 0.005788475891987 0.0 0.00 -211.975126153618 -211.975126153618 -211.975126153618 -211.969337677726 0.0000 0.0000 0.0000 0.0000 21 0.005788475891987 0.0 0.00 -211.975126153618 -211.975126153618 -211.975126153618 -211.969337677726 0.0000 0.0000 0.0000 0.0000
22 0.004043919162153 0.0 0.00 -211.977263869427 -211.977263869427 -211.977263869427 -211.973219950265 0.0000 0.0000 0.0000 0.0000 22 0.004043919162153 0.0 0.00 -211.977263869428 -211.977263869428 -211.977263869428 -211.973219950266 0.0000 0.0000 0.0000 0.0000
23 0.002802953038980 0.0 0.00 -211.978708873155 -211.978708873155 -211.978708873155 -211.975905920116 0.0000 0.0000 0.0000 0.0000 23 0.002802953038980 0.0 0.00 -211.978708873156 -211.978708873156 -211.978708873156 -211.975905920117 0.0000 0.0000 0.0000 0.0000
24 0.001939350195125 0.0 0.00 -211.979703600711 -211.979703600711 -211.979703600711 -211.977764250516 0.0000 0.0000 0.0000 0.0000 24 0.001939350195125 0.0 0.00 -211.979703600711 -211.979703600711 -211.979703600711 -211.977764250516 0.0000 0.0000 0.0000 0.0000
25 0.001360912902575 0.0 0.00 -211.980423326802 -211.980423326802 -211.980423326802 -211.979062413900 0.0000 0.0000 0.0000 0.0000 25 0.001360912902575 0.0 0.00 -211.980423326802 -211.980423326802 -211.980423326802 -211.979062413899 0.0000 0.0000 0.0000 0.0000
26 0.000970200377696 0.0 0.00 -211.980954502083 -211.980954502083 -211.980954502083 -211.979984301705 0.0000 0.0000 0.0000 0.0000 26 0.000970200377696 0.0 0.00 -211.980954502083 -211.980954502083 -211.980954502083 -211.979984301705 0.0000 0.0000 0.0000 0.0000
27 0.000688378484116 0.0 0.00 -211.981329695793 -211.981329695793 -211.981329695793 -211.980641317309 0.0000 0.0000 0.0000 0.0000 27 0.000688378484116 0.0 0.00 -211.981329695794 -211.981329695794 -211.981329695794 -211.980641317310 0.0000 0.0000 0.0000 0.0000
28 0.000471044680354 0.0 0.00 -211.981569805073 -211.981569805073 -211.981569805073 -211.981098760392 0.0000 0.0000 0.0000 0.0000 28 0.000471044680354 0.0 0.00 -211.981569805073 -211.981569805073 -211.981569805073 -211.981098760393 0.0000 0.0000 0.0000 0.0000
29 0.000302235975855 0.0 0.00 -211.981703206935 -211.981703206935 -211.981703206935 -211.981400970959 0.0000 0.0000 0.0000 0.0000 29 0.000302235975855 0.0 0.00 -211.981703206936 -211.981703206936 -211.981703206936 -211.981400970961 0.0000 0.0000 0.0000 0.0000
30 0.000179880299636 0.0 0.00 -211.981766651380 -211.981766651380 -211.981766651380 -211.981586771081 0.0000 0.0000 0.0000 0.0000 30 0.000179880299636 0.0 0.00 -211.981766651380 -211.981766651380 -211.981766651380 -211.981586771081 0.0000 0.0000 0.0000 0.0000
31 0.000102221937206 0.0 0.00 -211.981796761346 -211.981796761346 -211.981796761346 -211.981694539409 0.0000 0.0000 0.0000 0.0000 31 0.000102221937206 0.0 0.00 -211.981796761346 -211.981796761346 -211.981796761346 -211.981694539409 0.0000 0.0000 0.0000 0.0000
32 0.000060315611009 0.0 0.00 -211.981817381585 -211.981817381585 -211.981817381585 -211.981757065974 0.0000 0.0000 0.0000 0.0000 32 0.000060315611009 0.0 0.00 -211.981817381586 -211.981817381586 -211.981817381586 -211.981757065975 0.0000 0.0000 0.0000 0.0000
33 0.000040493370709 0.0 0.00 -211.981837225736 -211.981837225736 -211.981837225736 -211.981796732365 0.0000 0.0000 0.0000 0.0000 33 0.000040493370709 0.0 0.00 -211.981837225736 -211.981837225736 -211.981837225736 -211.981796732365 0.0000 0.0000 0.0000 0.0000
34 0.000030687910285 0.0 0.00 -211.981855956994 -211.981855956994 -211.981855956994 -211.981825269084 0.0000 0.0000 0.0000 0.0000 34 0.000030687910285 0.0 0.00 -211.981855956995 -211.981855956995 -211.981855956995 -211.981825269085 0.0000 0.0000 0.0000 0.0000
35 0.000023940270895 0.0 0.00 -211.981871100554 -211.981871100554 -211.981871100554 -211.981847160283 0.0000 0.0000 0.0000 0.0000 35 0.000023940270895 0.0 0.00 -211.981871100554 -211.981871100554 -211.981871100554 -211.981847160284 0.0000 0.0000 0.0000 0.0000
36 0.000017941121085 0.0 0.00 -211.981881750970 -211.981881750970 -211.981881750970 -211.981863809849 0.0000 0.0000 0.0000 0.0000 36 0.000017941121085 0.0 0.00 -211.981881750970 -211.981881750970 -211.981881750970 -211.981863809849 0.0000 0.0000 0.0000 0.0000
37 0.000012583224895 0.0 0.00 -211.981888434911 -211.981888434911 -211.981888434911 -211.981875851686 0.0000 0.0000 0.0000 0.0000 37 0.000012583224895 0.0 0.00 -211.981888434911 -211.981888434911 -211.981888434911 -211.981875851686 0.0000 0.0000 0.0000 0.0000
38 0.000008199014220 0.0 0.00 -211.981892166537 -211.981892166537 -211.981892166537 -211.981883967522 0.0000 0.0000 0.0000 0.0000 38 0.000008199014220 0.0 0.00 -211.981892166537 -211.981892166537 -211.981892166537 -211.981883967523 0.0000 0.0000 0.0000 0.0000
39 0.000005002891392 0.0 0.00 -211.981894077475 -211.981894077475 -211.981894077475 -211.981889074584 0.0000 0.0000 0.0000 0.0000 39 0.000005002891392 0.0 0.00 -211.981894077474 -211.981894077474 -211.981894077474 -211.981889074583 0.0000 0.0000 0.0000 0.0000
40 0.000002945013497 0.0 0.00 -211.981895079540 -211.981895079540 -211.981895079540 -211.981892134527 0.0000 0.0000 0.0000 0.0000 40 0.000002945013497 0.0 0.00 -211.981895079540 -211.981895079540 -211.981895079540 -211.981892134526 0.0000 0.0000 0.0000 0.0000
41 0.000001753530784 0.0 0.00 -211.981895701890 -211.981895701890 -211.981895701890 -211.981893948359 0.0000 0.0000 0.0000 0.0000 41 0.000001753530784 0.0 0.00 -211.981895701891 -211.981895701891 -211.981895701891 -211.981893948360 0.0000 0.0000 0.0000 0.0000
42 0.000001106921999 0.0 0.00 -211.981896164986 -211.981896164986 -211.981896164986 -211.981895058064 0.0000 0.0000 0.0000 0.0000 42 0.000001106921999 0.0 0.00 -211.981896164986 -211.981896164986 -211.981896164986 -211.981895058064 0.0000 0.0000 0.0000 0.0000
43 0.000000757535280 0.0 0.00 -211.981896557554 -211.981896557554 -211.981896557554 -211.981895800019 0.0000 0.0000 0.0000 0.0000 43 0.000000757535280 0.0 0.00 -211.981896557554 -211.981896557554 -211.981896557554 -211.981895800019 0.0000 0.0000 0.0000 0.0000
@ -354,7 +354,7 @@
-5.64 -5.25 -5.20 -4.81 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03 -5.64 -5.25 -5.20 -4.81 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03
-4.01 -3.97 -3.68 -3.63 -3.26 -3.25 -3.18 -3.00 -4.01 -3.97 -3.68 -3.63 -3.26 -3.25 -3.18 -3.00
Allocated memory (kb) = 23176 Allocated memory (kb) = 22212
CELL_PARAMETERS CELL_PARAMETERS
9.28990000 0.00000000 0.00000000 9.28990000 0.00000000 0.00000000
@ -421,8 +421,8 @@
MAIN: 0.554620D-06 0.1D-05 0.324357D-06 0.1D-03 0.000000D+00 0.1D+11 MAIN: 0.554620D-06 0.1D-05 0.324357D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation MAIN: convergence achieved for system relaxation
writing restart file: /tmp/save/sio2_92.save writing restart file: /scratch/fs395/QE/espresso/test-suite/..//tempdir/sio2_92.save
restart file written in 0.021 sec. restart file written in 0.123 sec.
@ -441,58 +441,58 @@
Called by MAIN_LOOP: Called by MAIN_LOOP:
initialize : 2.29s CPU 0.63s WALL ( 1 calls) initialize : 2.27s CPU 2.29s WALL ( 1 calls)
main_loop : 24.54s CPU 7.87s WALL ( 44 calls) main_loop : 10.51s CPU 10.59s WALL ( 44 calls)
cpr_total : 24.60s CPU 7.91s WALL ( 1 calls) cpr_total : 10.54s CPU 10.75s WALL ( 1 calls)
Called by INIT_RUN: Called by INIT_RUN:
init_readfil : 0.09s CPU 0.04s WALL ( 1 calls) init_readfil : 0.04s CPU 0.05s WALL ( 1 calls)
Called by CPR: Called by CPR:
cpr_md : 24.60s CPU 7.90s WALL ( 44 calls) cpr_md : 10.54s CPU 10.75s WALL ( 44 calls)
move_electro : 17.85s CPU 5.57s WALL ( 44 calls) move_electro : 8.13s CPU 8.17s WALL ( 44 calls)
Called by move_electrons: Called by move_electrons:
rhoofr : 5.19s CPU 1.90s WALL ( 44 calls) rhoofr : 1.38s CPU 1.40s WALL ( 44 calls)
vofrho : 1.60s CPU 0.47s WALL ( 44 calls) vofrho : 0.88s CPU 0.89s WALL ( 44 calls)
dforce : 6.63s CPU 1.66s WALL ( 1056 calls) dforce : 1.68s CPU 1.69s WALL ( 1056 calls)
calphi : 0.44s CPU 0.26s WALL ( 44 calls) calphi : 0.28s CPU 0.28s WALL ( 44 calls)
newd : 3.86s CPU 1.24s WALL ( 44 calls) newd : 3.88s CPU 3.89s WALL ( 44 calls)
Called by ortho: Called by ortho:
ortho_iter : 1.20s CPU 0.31s WALL ( 44 calls) ortho_iter : 0.30s CPU 0.30s WALL ( 44 calls)
rsg : 0.02s CPU 0.02s WALL ( 44 calls) rsg : 0.02s CPU 0.02s WALL ( 44 calls)
rhoset : 0.26s CPU 0.24s WALL ( 44 calls) rhoset : 0.25s CPU 0.25s WALL ( 44 calls)
sigset : 0.23s CPU 0.23s WALL ( 44 calls) sigset : 0.25s CPU 0.25s WALL ( 44 calls)
tauset : 0.23s CPU 0.23s WALL ( 44 calls) tauset : 0.25s CPU 0.25s WALL ( 44 calls)
ortho : 5.75s CPU 1.99s WALL ( 44 calls) ortho : 2.09s CPU 2.09s WALL ( 44 calls)
updatc : 0.35s CPU 0.14s WALL ( 44 calls) updatc : 0.14s CPU 0.14s WALL ( 44 calls)
Small boxes: Small boxes:
rhov : 3.68s CPU 1.03s WALL ( 44 calls) rhov : 0.50s CPU 0.50s WALL ( 44 calls)
fftb : 2.54s CPU 0.81s WALL ( 3256 calls) fftb : 2.55s CPU 2.56s WALL ( 9768 calls)
Low-level routines: Low-level routines:
prefor : 0.06s CPU 0.02s WALL ( 45 calls) prefor : 0.02s CPU 0.02s WALL ( 45 calls)
nlsm1 : 4.31s CPU 1.08s WALL ( 133 calls) nlsm1 : 1.14s CPU 1.14s WALL ( 133 calls)
fft : 1.27s CPU 0.45s WALL ( 176 calls) fft : 0.48s CPU 0.48s WALL ( 176 calls)
ffts : 0.31s CPU 0.08s WALL ( 88 calls) ffts : 0.08s CPU 0.08s WALL ( 88 calls)
fftw : 5.26s CPU 1.67s WALL ( 3168 calls) fftw : 1.72s CPU 1.74s WALL ( 3168 calls)
betagx : 1.28s CPU 0.32s WALL ( 1 calls) betagx : 1.32s CPU 1.32s WALL ( 1 calls)
qradx : 0.56s CPU 0.16s WALL ( 1 calls) qradx : 0.54s CPU 0.54s WALL ( 1 calls)
nlinit : 2.19s CPU 0.57s WALL ( 1 calls) nlinit : 2.21s CPU 2.21s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls) init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.06s CPU 0.02s WALL ( 1 calls) from_restart : 0.02s CPU 0.02s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.53s CPU 0.13s WALL ( 45 calls) calbec : 0.14s CPU 0.14s WALL ( 45 calls)
CP : 26.94s CPU 8.59s WALL CP : 12.86s CPU 13.10s WALL
This run was terminated on: 19: 7:35 2Oct2016 This run was terminated on: 19:58:36 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12464) starts on 7Jun2016 at 18:47:18 Program PWSCF v.6.0 starts on 5Feb2017 at 20:43:29
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -34,10 +22,6 @@
file C_3.98148.UPF: wavefunction(s) 3d renormalized file C_3.98148.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -727,16 +711,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 1.75MB
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file : The potential is recalculated from file :
./diam.save/charge-density.dat ./diam.save/charge-density.dat
@ -747,89 +722,89 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
Computing kpt #: 1 Computing kpt #: 1
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.2 secs
Computing kpt #: 2 Computing kpt #: 2
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.2 secs
Computing kpt #: 3 Computing kpt #: 3
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.2 secs
Computing kpt #: 4 Computing kpt #: 4
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
Computing kpt #: 5 Computing kpt #: 5
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
Computing kpt #: 6 Computing kpt #: 6
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.3 secs
Computing kpt #: 7 Computing kpt #: 7
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
Computing kpt #: 8 Computing kpt #: 8
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
Computing kpt #: 9 Computing kpt #: 9
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
Computing kpt #: 10 Computing kpt #: 10
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.5 secs
Computing kpt #: 11 Computing kpt #: 11
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.5 secs
Computing kpt #: 12 Computing kpt #: 12
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.5 secs
Computing kpt #: 13 Computing kpt #: 13
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.6 secs
Computing kpt #: 14 Computing kpt #: 14
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
Computing kpt #: 15 Computing kpt #: 15
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
Computing kpt #: 16 Computing kpt #: 16
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.7 secs
Computing kpt #: 17 Computing kpt #: 17
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.7 secs
Computing kpt #: 18 Computing kpt #: 18
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.7 secs
Computing kpt #: 19 Computing kpt #: 19
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.8 secs
Computing kpt #: 20 Computing kpt #: 20
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.8 secs
Computing kpt #: 21 Computing kpt #: 21
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.8 secs
Computing kpt #: 22 Computing kpt #: 22
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.8 secs
Computing kpt #: 23 Computing kpt #: 23
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.9 secs
Computing kpt #: 24 Computing kpt #: 24
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.9 secs
Computing kpt #: 25 Computing kpt #: 25
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
Computing kpt #: 26 Computing kpt #: 26
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
Computing kpt #: 27 Computing kpt #: 27
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
ethr = 1.26E-12, avg # of iterations = 10.6 ethr = 1.26E-12, avg # of iterations = 10.6
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
End of band structure calculation End of band structure calculation
@ -1026,51 +1001,52 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Writing output data file diam.save Writing output data file diam.save
init_run : 0.12s CPU 0.06s WALL ( 1 calls) init_run : 0.08s CPU 0.08s WALL ( 1 calls)
electrons : 1.42s CPU 0.71s WALL ( 1 calls) electrons : 0.84s CPU 0.86s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 27 calls)
wfcinit:wfcr : 0.22s CPU 0.22s WALL ( 27 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 1.42s CPU 0.71s WALL ( 1 calls) c_bands : 0.84s CPU 0.86s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 27 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls)
cegterg : 0.97s CPU 0.48s WALL ( 27 calls) cegterg : 0.58s CPU 0.58s WALL ( 27 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 1.19s CPU 0.59s WALL ( 339 calls) h_psi : 0.69s CPU 0.69s WALL ( 339 calls)
g_psi : 0.01s CPU 0.00s WALL ( 285 calls) g_psi : 0.00s CPU 0.01s WALL ( 285 calls)
cdiaghg : 0.03s CPU 0.01s WALL ( 312 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 312 calls)
cegterg:over : 0.04s CPU 0.02s WALL ( 285 calls) cegterg:over : 0.03s CPU 0.03s WALL ( 285 calls)
cegterg:upda : 0.02s CPU 0.01s WALL ( 285 calls) cegterg:upda : 0.02s CPU 0.02s WALL ( 285 calls)
cegterg:last : 0.02s CPU 0.01s WALL ( 108 calls) cegterg:last : 0.01s CPU 0.01s WALL ( 108 calls)
Called by h_psi: Called by h_psi:
h_psi:vloc : 1.13s CPU 0.57s WALL ( 339 calls) h_psi:pot : 0.68s CPU 0.69s WALL ( 339 calls)
h_psi:vnl : 0.05s CPU 0.02s WALL ( 339 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 339 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 339 calls) vloc_psi : 0.65s CPU 0.65s WALL ( 339 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 339 calls)
General routines General routines
calbec : 0.03s CPU 0.01s WALL ( 339 calls) calbec : 0.01s CPU 0.01s WALL ( 339 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 1.06s CPU 0.52s WALL ( 3364 calls) fftw : 0.62s CPU 0.59s WALL ( 3364 calls)
davcio : 0.00s CPU 0.00s WALL ( 54 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls)
Parallel routines
fft_scatter : 0.03s CPU 0.03s WALL ( 3367 calls)
PWSCF : 1.73s CPU 0.87s WALL PWSCF : 1.01s CPU 1.19s WALL
This run was terminated on: 18:47:19 7Jun2016 This run was terminated on: 20:43:30 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

614
test-suite/epw_base/benchmark.out.SVN.inp=ph.in.args=2
View File

@ -1,5 +1,5 @@
Program PHONON v.5.4.0 (svn rev. 12464) starts on 7Jun2016 at 18:38:41 Program PHONON v.6.0 starts on 5Feb2017 at 20:41:17
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Reading data from directory: Reading data from directory:
./diam.save ./diam.save
@ -152,7 +140,7 @@ Possibly too few bands at point 16 -0.33333 -1.00000 0.00000
Alpha used in Ewald sum = 2.5000 Alpha used in Ewald sum = 2.5000
PHONON : 0.54s CPU 0.34s WALL PHONON : 0.35s CPU 1.88s WALL
@ -160,33 +148,33 @@ Possibly too few bands at point 16 -0.33333 -1.00000 0.00000
Self-consistent Calculation Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -1.2432E-17 8.5713E-39 Pert. # 1: Fermi energy shift (Ry) = 5.6379E-18 3.3673E-40
Pert. # 2: Fermi energy shift (Ry) = -9.8301E-18 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = -8.6736E-18 -1.1020E-39
Pert. # 3: Fermi energy shift (Ry) = -4.9150E-18 -3.4285E-39 Pert. # 3: Fermi energy shift (Ry) = -5.7824E-18 1.2245E-40
iter # 1 total cpu time : 0.9 secs av.it.: 5.3 iter # 1 total cpu time : 2.8 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.953E-07 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.953E-07
Pert. # 1: Fermi energy shift (Ry) = -6.1438E-18 -4.2091E-41 Pert. # 1: Fermi energy shift (Ry) = 1.1276E-17 -1.3775E-40
Pert. # 2: Fermi energy shift (Ry) = 1.2721E-17 -5.5101E-40 Pert. # 2: Fermi energy shift (Ry) = -3.4694E-18 -6.1224E-41
Pert. # 3: Fermi energy shift (Ry) = -1.1565E-18 -4.5918E-41 Pert. # 3: Fermi energy shift (Ry) = 1.4456E-18 7.6530E-42
iter # 2 total cpu time : 1.7 secs av.it.: 8.9 iter # 2 total cpu time : 3.8 secs av.it.: 8.9
thresh= 8.918E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.305E-10 thresh= 8.918E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.307E-10
Pert. # 1: Fermi energy shift (Ry) = -3.6140E-19 8.8368E-41 Pert. # 1: Fermi energy shift (Ry) = 6.0715E-18 8.8368E-41
Pert. # 2: Fermi energy shift (Ry) = -5.7824E-19 1.1766E-40 Pert. # 2: Fermi energy shift (Ry) = -2.3130E-18 1.1766E-40
Pert. # 3: Fermi energy shift (Ry) = 2.6021E-18 4.3048E-42 Pert. # 3: Fermi energy shift (Ry) = 1.7347E-18 4.3048E-42
iter # 3 total cpu time : 2.4 secs av.it.: 7.8 iter # 3 total cpu time : 4.7 secs av.it.: 7.8
thresh= 1.518E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.150E-11 thresh= 1.519E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.151E-11
Pert. # 1: Fermi energy shift (Ry) = -1.8070E-18 4.5918E-41 Pert. # 1: Fermi energy shift (Ry) = -6.5775E-18 4.5918E-41
Pert. # 2: Fermi energy shift (Ry) = -1.7347E-18 1.4325E-40 Pert. # 2: Fermi energy shift (Ry) = -5.2042E-18 1.4325E-40
Pert. # 3: Fermi energy shift (Ry) = -6.7943E-18 3.0612E-41 Pert. # 3: Fermi energy shift (Ry) = -4.9150E-18 3.0612E-41
iter # 4 total cpu time : 3.1 secs av.it.: 7.8 iter # 4 total cpu time : 5.6 secs av.it.: 7.8
thresh= 4.636E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.063E-15 thresh= 4.638E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.068E-15
End of self-consistent calculation End of self-consistent calculation
@ -197,33 +185,33 @@ Possibly too few bands at point 16 -0.33333 -1.00000 0.00000
Self-consistent Calculation Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 4.0124E-36 Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 4.0124E-36
Pert. # 2: Fermi energy shift (Ry) = 1.3786E-25 -9.7801E-36 Pert. # 2: Fermi energy shift (Ry) = -1.1029E-24 -9.7801E-36
Pert. # 3: Fermi energy shift (Ry) = -2.2058E-24 5.0154E-36 Pert. # 3: Fermi energy shift (Ry) = 4.8252E-24 5.0154E-36
iter # 1 total cpu time : 3.7 secs av.it.: 5.6 iter # 1 total cpu time : 6.4 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.679E-07 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.679E-07
Pert. # 1: Fermi energy shift (Ry) = 1.5854E-24 -6.8571E-39 Pert. # 1: Fermi energy shift (Ry) = 2.1369E-24 -3.1836E-38
Pert. # 2: Fermi energy shift (Ry) = 1.2408E-24 3.9183E-38 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-24 1.4694E-38
Pert. # 3: Fermi energy shift (Ry) = -1.3786E-25 1.9102E-38 Pert. # 3: Fermi energy shift (Ry) = -4.1359E-24 4.7020E-38
iter # 2 total cpu time : 4.4 secs av.it.: 8.9 iter # 2 total cpu time : 7.4 secs av.it.: 8.9
thresh= 6.066E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-10 thresh= 6.066E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.501E-10
Pert. # 1: Fermi energy shift (Ry) = 1.8612E-24 -7.3468E-40 Pert. # 1: Fermi energy shift (Ry) = -4.1359E-25 -7.3468E-40
Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = -3.0330E-24 -7.3468E-40
Pert. # 3: Fermi energy shift (Ry) = -7.8582E-24 7.3468E-40 Pert. # 3: Fermi energy shift (Ry) = -2.0680E-24 7.3468E-40
iter # 3 total cpu time : 5.2 secs av.it.: 8.2 iter # 3 total cpu time : 8.3 secs av.it.: 8.2
thresh= 1.871E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.796E-11 thresh= 1.871E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.798E-11
Pert. # 1: Fermi energy shift (Ry) = 1.4476E-24 -3.3673E-40 Pert. # 1: Fermi energy shift (Ry) = 1.9990E-24 -3.3673E-40
Pert. # 2: Fermi energy shift (Ry) = -4.1359E-25 -4.8979E-40 Pert. # 2: Fermi energy shift (Ry) = 2.7573E-25 -4.8979E-40
Pert. # 3: Fermi energy shift (Ry) = 3.5844E-24 1.1939E-39 Pert. # 3: Fermi energy shift (Ry) = -8.2718E-25 1.1939E-39
iter # 4 total cpu time : 5.9 secs av.it.: 8.3 iter # 4 total cpu time : 9.3 secs av.it.: 8.3
thresh= 5.288E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-14 thresh= 5.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-14
End of self-consistent calculation End of self-consistent calculation
@ -238,12 +226,12 @@ Possibly too few bands at point 16 -0.33333 -1.00000 0.00000
q = ( 0.000000000 0.000000000 0.000000000 ) q = ( 0.000000000 0.000000000 0.000000000 )
************************************************************************** **************************************************************************
freq ( 1) = 0.457567 [THz] = 15.262804 [cm-1] freq ( 1) = 0.457514 [THz] = 15.261015 [cm-1]
freq ( 2) = 0.457567 [THz] = 15.262804 [cm-1] freq ( 2) = 0.457514 [THz] = 15.261015 [cm-1]
freq ( 3) = 0.457567 [THz] = 15.262804 [cm-1] freq ( 3) = 0.457514 [THz] = 15.261015 [cm-1]
freq ( 4) = 27.944233 [THz] = 932.119268 [cm-1] freq ( 4) = 27.944233 [THz] = 932.119281 [cm-1]
freq ( 5) = 27.944233 [THz] = 932.119268 [cm-1] freq ( 5) = 27.944233 [THz] = 932.119281 [cm-1]
freq ( 6) = 27.944233 [THz] = 932.119268 [cm-1] freq ( 6) = 27.944233 [THz] = 932.119281 [cm-1]
************************************************************************** **************************************************************************
Mode symmetry, O_h (m-3m) point group: Mode symmetry, O_h (m-3m) point group:
@ -253,6 +241,10 @@ Possibly too few bands at point 16 -0.33333 -1.00000 0.00000
Calculation of q = -0.3333333 0.3333333 -0.3333333 Calculation of q = -0.3333333 0.3333333 -0.3333333
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -313,16 +305,7 @@ Possibly too few bands at point 16 -0.33333 -1.00000 0.00000
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 1.75MB
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file : The potential is recalculated from file :
./_ph0/diam.q_2/diam.save/charge-density.dat ./_ph0/diam.q_2/diam.save/charge-density.dat
@ -334,7 +317,7 @@ Possibly too few bands at point 16 -0.33333 -1.00000 0.00000
ethr = 1.26E-10, avg # of iterations = 8.5 ethr = 1.26E-10, avg # of iterations = 8.5
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 3.4 secs
End of band structure calculation End of band structure calculation
@ -637,7 +620,7 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
Alpha used in Ewald sum = 2.5000 Alpha used in Ewald sum = 2.5000
PHONON : 16.88s CPU 8.56s WALL PHONON : 10.61s CPU 13.06s WALL
@ -645,29 +628,29 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 9.3 secs av.it.: 6.2 iter # 1 total cpu time : 14.0 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-03 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-03
iter # 2 total cpu time : 10.1 secs av.it.: 7.3 iter # 2 total cpu time : 15.0 secs av.it.: 7.3
thresh= 3.493E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.729E-03 thresh= 3.493E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.729E-03
iter # 3 total cpu time : 10.8 secs av.it.: 6.3 iter # 3 total cpu time : 15.9 secs av.it.: 6.3
thresh= 6.107E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.262E-06 thresh= 6.107E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.262E-06
iter # 4 total cpu time : 11.6 secs av.it.: 7.5 iter # 4 total cpu time : 16.9 secs av.it.: 7.5
thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.814E-08 thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.805E-08
iter # 5 total cpu time : 12.4 secs av.it.: 7.7 iter # 5 total cpu time : 18.0 secs av.it.: 7.7
thresh= 2.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.671E-10 thresh= 2.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.713E-10
iter # 6 total cpu time : 13.3 secs av.it.: 7.8 iter # 6 total cpu time : 19.1 secs av.it.: 7.8
thresh= 2.583E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.772E-11 thresh= 2.591E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.083E-11
iter # 7 total cpu time : 14.0 secs av.it.: 7.2 iter # 7 total cpu time : 20.0 secs av.it.: 7.0
thresh= 7.597E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.774E-11 thresh= 8.416E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.905E-11
iter # 8 total cpu time : 14.8 secs av.it.: 6.6 iter # 8 total cpu time : 21.0 secs av.it.: 6.6
thresh= 7.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.457E-13 thresh= 7.685E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.240E-13
End of self-consistent calculation End of self-consistent calculation
@ -678,29 +661,29 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 15.5 secs av.it.: 6.2 iter # 1 total cpu time : 21.9 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-03 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-03
iter # 2 total cpu time : 16.3 secs av.it.: 7.3 iter # 2 total cpu time : 22.9 secs av.it.: 7.3
thresh= 3.493E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.729E-03 thresh= 3.493E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.730E-03
iter # 3 total cpu time : 17.0 secs av.it.: 6.3 iter # 3 total cpu time : 23.8 secs av.it.: 6.3
thresh= 6.107E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.263E-06 thresh= 6.107E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.262E-06
iter # 4 total cpu time : 17.9 secs av.it.: 7.5 iter # 4 total cpu time : 24.9 secs av.it.: 7.5
thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.806E-08 thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.808E-08
iter # 5 total cpu time : 18.7 secs av.it.: 7.7 iter # 5 total cpu time : 25.9 secs av.it.: 7.7
thresh= 2.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.715E-10 thresh= 2.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.675E-10
iter # 6 total cpu time : 19.5 secs av.it.: 7.8 iter # 6 total cpu time : 27.0 secs av.it.: 7.8
thresh= 2.591E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.247E-11 thresh= 2.584E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.548E-11
iter # 7 total cpu time : 20.3 secs av.it.: 7.1 iter # 7 total cpu time : 28.0 secs av.it.: 7.1
thresh= 7.904E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-11 thresh= 8.092E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.871E-11
iter # 8 total cpu time : 21.0 secs av.it.: 6.6 iter # 8 total cpu time : 28.9 secs av.it.: 6.6
thresh= 7.639E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.353E-13 thresh= 7.662E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.321E-13
End of self-consistent calculation End of self-consistent calculation
@ -711,20 +694,20 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 22.4 secs av.it.: 5.7 iter # 1 total cpu time : 30.7 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-06
iter # 2 total cpu time : 24.2 secs av.it.: 8.9 iter # 2 total cpu time : 33.1 secs av.it.: 8.9
thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.214E-09 thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.211E-09
iter # 3 total cpu time : 26.1 secs av.it.: 8.9 iter # 3 total cpu time : 35.4 secs av.it.: 8.9
thresh= 5.670E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.513E-11 thresh= 5.667E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.517E-11
iter # 4 total cpu time : 27.8 secs av.it.: 8.4 iter # 4 total cpu time : 37.6 secs av.it.: 8.4
thresh= 8.668E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.912E-12 thresh= 8.670E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.911E-12
iter # 5 total cpu time : 29.6 secs av.it.: 8.1 iter # 5 total cpu time : 39.8 secs av.it.: 8.1
thresh= 1.706E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.967E-15 thresh= 1.706E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.975E-15
End of self-consistent calculation End of self-consistent calculation
@ -735,20 +718,20 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 30.9 secs av.it.: 5.7 iter # 1 total cpu time : 41.5 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-06
iter # 2 total cpu time : 32.8 secs av.it.: 8.9 iter # 2 total cpu time : 43.9 secs av.it.: 8.9
thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.203E-09 thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.207E-09
iter # 3 total cpu time : 34.6 secs av.it.: 8.8 iter # 3 total cpu time : 46.2 secs av.it.: 8.8
thresh= 5.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.506E-11 thresh= 5.663E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.510E-11
iter # 4 total cpu time : 36.3 secs av.it.: 8.3 iter # 4 total cpu time : 48.4 secs av.it.: 8.3
thresh= 8.664E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-12 thresh= 8.666E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.912E-12
iter # 5 total cpu time : 38.0 secs av.it.: 8.1 iter # 5 total cpu time : 50.6 secs av.it.: 8.1
thresh= 1.705E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.932E-15 thresh= 1.706E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.907E-15
End of self-consistent calculation End of self-consistent calculation
@ -770,12 +753,12 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
q = ( -0.333333333 0.333333333 -0.333333333 ) q = ( -0.333333333 0.333333333 -0.333333333 )
************************************************************************** **************************************************************************
freq ( 1) = 14.902102 [THz] = 497.080630 [cm-1] freq ( 1) = 14.902101 [THz] = 497.080574 [cm-1]
freq ( 2) = 14.902102 [THz] = 497.080630 [cm-1] freq ( 2) = 14.902101 [THz] = 497.080574 [cm-1]
freq ( 3) = 26.520058 [THz] = 884.613928 [cm-1] freq ( 3) = 26.519926 [THz] = 884.609502 [cm-1]
freq ( 4) = 33.624925 [THz] = 1121.606777 [cm-1] freq ( 4) = 33.624925 [THz] = 1121.606756 [cm-1]
freq ( 5) = 33.624925 [THz] = 1121.606777 [cm-1] freq ( 5) = 33.624925 [THz] = 1121.606756 [cm-1]
freq ( 6) = 37.499230 [THz] = 1250.839681 [cm-1] freq ( 6) = 37.499267 [THz] = 1250.840896 [cm-1]
************************************************************************** **************************************************************************
Mode symmetry, C_3v (3m) point group: Mode symmetry, C_3v (3m) point group:
@ -787,6 +770,10 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
Calculation of q = 0.0000000 0.6666667 0.0000000 Calculation of q = 0.0000000 0.6666667 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -942,16 +929,7 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 1.75MB
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file : The potential is recalculated from file :
./_ph0/diam.q_3/diam.save/charge-density.dat ./_ph0/diam.q_3/diam.save/charge-density.dat
@ -963,7 +941,7 @@ Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333
ethr = 1.26E-10, avg # of iterations = 8.4 ethr = 1.26E-10, avg # of iterations = 8.4
total cpu time spent up to now is 4.5 secs total cpu time spent up to now is 6.2 secs
End of band structure calculation End of band structure calculation
@ -1616,7 +1594,7 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
Alpha used in Ewald sum = 2.5000 Alpha used in Ewald sum = 2.5000
PHONON : 1m19.68s CPU 0m40.15s WALL PHONON : 50.25s CPU 53.49s WALL
@ -1624,23 +1602,23 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 40.7 secs av.it.: 6.0 iter # 1 total cpu time : 54.2 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-03 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-03
iter # 2 total cpu time : 41.3 secs av.it.: 7.1 iter # 2 total cpu time : 55.1 secs av.it.: 7.1
thresh= 3.425E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-03 thresh= 3.425E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-03
iter # 3 total cpu time : 41.9 secs av.it.: 6.3 iter # 3 total cpu time : 55.8 secs av.it.: 6.3
thresh= 4.851E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.968E-07 thresh= 4.851E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.972E-07
iter # 4 total cpu time : 42.5 secs av.it.: 6.8 iter # 4 total cpu time : 56.6 secs av.it.: 6.7
thresh= 7.725E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.861E-10 thresh= 7.728E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.866E-10
iter # 5 total cpu time : 43.2 secs av.it.: 7.6 iter # 5 total cpu time : 57.5 secs av.it.: 7.6
thresh= 1.364E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-11 thresh= 1.366E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.311E-11
iter # 6 total cpu time : 43.8 secs av.it.: 7.1 iter # 6 total cpu time : 58.3 secs av.it.: 7.1
thresh= 5.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.120E-13 thresh= 5.754E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-13
End of self-consistent calculation End of self-consistent calculation
@ -1651,23 +1629,23 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 44.4 secs av.it.: 5.4 iter # 1 total cpu time : 59.0 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.047E-05 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.047E-05
iter # 2 total cpu time : 45.0 secs av.it.: 7.7 iter # 2 total cpu time : 59.9 secs av.it.: 7.7
thresh= 5.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.862E-06 thresh= 5.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.859E-06
iter # 3 total cpu time : 45.7 secs av.it.: 7.5 iter # 3 total cpu time : 60.7 secs av.it.: 7.4
thresh= 2.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.510E-07 thresh= 2.803E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.511E-07
iter # 4 total cpu time : 46.3 secs av.it.: 7.4 iter # 4 total cpu time : 61.6 secs av.it.: 7.4
thresh= 3.887E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.907E-10 thresh= 3.887E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.904E-10
iter # 5 total cpu time : 47.0 secs av.it.: 7.4 iter # 5 total cpu time : 62.4 secs av.it.: 7.4
thresh= 1.977E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.891E-12 thresh= 1.976E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.893E-12
iter # 6 total cpu time : 47.6 secs av.it.: 6.9 iter # 6 total cpu time : 63.2 secs av.it.: 6.9
thresh= 1.700E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.343E-15 thresh= 1.701E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.336E-15
End of self-consistent calculation End of self-consistent calculation
@ -1678,20 +1656,20 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 48.7 secs av.it.: 5.5 iter # 1 total cpu time : 64.7 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.499E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.499E-06
iter # 2 total cpu time : 50.1 secs av.it.: 8.6 iter # 2 total cpu time : 66.5 secs av.it.: 8.6
thresh= 1.871E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.364E-08 thresh= 1.871E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.361E-08
iter # 3 total cpu time : 51.5 secs av.it.: 8.4 iter # 3 total cpu time : 68.4 secs av.it.: 8.3
thresh= 2.316E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.468E-10 thresh= 2.315E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.469E-10
iter # 4 total cpu time : 52.9 secs av.it.: 8.5 iter # 4 total cpu time : 70.2 secs av.it.: 8.5
thresh= 1.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.369E-12 thresh= 1.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.370E-12
iter # 5 total cpu time : 54.3 secs av.it.: 8.0 iter # 5 total cpu time : 72.0 secs av.it.: 8.0
thresh= 1.836E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-15 thresh= 1.836E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-15
End of self-consistent calculation End of self-consistent calculation
@ -1702,20 +1680,20 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 55.5 secs av.it.: 5.6 iter # 1 total cpu time : 73.5 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.397E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.397E-06
iter # 2 total cpu time : 56.9 secs av.it.: 8.5 iter # 2 total cpu time : 75.3 secs av.it.: 8.5
thresh= 1.548E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.608E-08 thresh= 1.548E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.609E-08
iter # 3 total cpu time : 58.3 secs av.it.: 8.4 iter # 3 total cpu time : 77.2 secs av.it.: 8.4
thresh= 1.900E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.150E-10 thresh= 1.900E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.150E-10
iter # 4 total cpu time : 59.8 secs av.it.: 8.4 iter # 4 total cpu time : 79.0 secs av.it.: 8.4
thresh= 1.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.717E-12 thresh= 1.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.719E-12
iter # 5 total cpu time : 61.1 secs av.it.: 8.0 iter # 5 total cpu time : 80.8 secs av.it.: 7.9
thresh= 1.648E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.162E-15 thresh= 1.649E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.161E-15
End of self-consistent calculation End of self-consistent calculation
@ -1735,12 +1713,12 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
q = ( 0.000000000 0.666666667 0.000000000 ) q = ( 0.000000000 0.666666667 0.000000000 )
************************************************************************** **************************************************************************
freq ( 1) = 20.208979 [THz] = 674.098989 [cm-1] freq ( 1) = 20.208985 [THz] = 674.099184 [cm-1]
freq ( 2) = 20.208979 [THz] = 674.098989 [cm-1] freq ( 2) = 20.208985 [THz] = 674.099184 [cm-1]
freq ( 3) = 28.588071 [THz] = 953.595397 [cm-1] freq ( 3) = 28.588085 [THz] = 953.595874 [cm-1]
freq ( 4) = 34.750034 [THz] = 1159.136381 [cm-1] freq ( 4) = 34.750019 [THz] = 1159.135849 [cm-1]
freq ( 5) = 34.750034 [THz] = 1159.136381 [cm-1] freq ( 5) = 34.750019 [THz] = 1159.135849 [cm-1]
freq ( 6) = 39.481423 [THz] = 1316.958502 [cm-1] freq ( 6) = 39.481431 [THz] = 1316.958767 [cm-1]
************************************************************************** **************************************************************************
Mode symmetry, C_4v (4mm) point group: Mode symmetry, C_4v (4mm) point group:
@ -1752,6 +1730,10 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
Calculation of q = 0.6666667 -0.0000000 0.6666667 Calculation of q = 0.6666667 -0.0000000 0.6666667
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -1812,16 +1794,7 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 1.75MB
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file : The potential is recalculated from file :
./_ph0/diam.q_4/diam.save/charge-density.dat ./_ph0/diam.q_4/diam.save/charge-density.dat
@ -1833,7 +1806,7 @@ Possibly too few bands at point 96 0.00000 1.00000 -1.00000
ethr = 1.26E-10, avg # of iterations = 8.5 ethr = 1.26E-10, avg # of iterations = 8.5
total cpu time spent up to now is 7.9 secs total cpu time spent up to now is 10.6 secs
End of band structure calculation End of band structure calculation
@ -2216,7 +2189,7 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
Alpha used in Ewald sum = 2.5000 Alpha used in Ewald sum = 2.5000
PHONON : 2m 8.34s CPU 1m 4.63s WALL PHONON : 1m21.40s CPU 1m25.36s WALL
@ -2224,23 +2197,23 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 65.6 secs av.it.: 5.9 iter # 1 total cpu time : 86.6 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-04 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-04
iter # 2 total cpu time : 66.7 secs av.it.: 7.8 iter # 2 total cpu time : 88.0 secs av.it.: 7.8
thresh= 1.083E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.846E-05 thresh= 1.083E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.844E-05
iter # 3 total cpu time : 67.8 secs av.it.: 7.3 iter # 3 total cpu time : 89.4 secs av.it.: 7.3
thresh= 8.274E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.027E-07 thresh= 8.273E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.030E-07
iter # 4 total cpu time : 68.9 secs av.it.: 7.4 iter # 4 total cpu time : 90.8 secs av.it.: 7.4
thresh= 7.090E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.032E-09 thresh= 7.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.041E-09
iter # 5 total cpu time : 70.0 secs av.it.: 7.2 iter # 5 total cpu time : 92.2 secs av.it.: 7.2
thresh= 7.093E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-11 thresh= 7.100E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-11
iter # 6 total cpu time : 71.1 secs av.it.: 7.2 iter # 6 total cpu time : 93.6 secs av.it.: 7.2
thresh= 4.056E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-13 thresh= 4.058E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-13
End of self-consistent calculation End of self-consistent calculation
@ -2251,23 +2224,23 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 72.1 secs av.it.: 6.0 iter # 1 total cpu time : 94.9 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-04 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-04
iter # 2 total cpu time : 73.2 secs av.it.: 7.7 iter # 2 total cpu time : 96.3 secs av.it.: 7.8
thresh= 1.231E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.751E-05 thresh= 1.231E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.751E-05
iter # 3 total cpu time : 74.3 secs av.it.: 7.3 iter # 3 total cpu time : 97.7 secs av.it.: 7.3
thresh= 7.584E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-06 thresh= 7.584E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-06
iter # 4 total cpu time : 75.4 secs av.it.: 7.4 iter # 4 total cpu time : 99.1 secs av.it.: 7.4
thresh= 1.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.738E-10 thresh= 1.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.742E-10
iter # 5 total cpu time : 76.6 secs av.it.: 7.8 iter # 5 total cpu time : 100.5 secs av.it.: 7.8
thresh= 2.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-11 thresh= 2.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.339E-11
iter # 6 total cpu time : 77.6 secs av.it.: 7.3 iter # 6 total cpu time : 101.9 secs av.it.: 7.3
thresh= 3.658E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.126E-13 thresh= 3.659E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.121E-13
End of self-consistent calculation End of self-consistent calculation
@ -2278,20 +2251,20 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 78.6 secs av.it.: 5.5 iter # 1 total cpu time : 103.1 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-05 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-05
iter # 2 total cpu time : 79.7 secs av.it.: 7.6 iter # 2 total cpu time : 104.5 secs av.it.: 7.6
thresh= 4.371E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.209E-07 thresh= 4.372E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.210E-07
iter # 3 total cpu time : 80.8 secs av.it.: 7.5 iter # 3 total cpu time : 106.0 secs av.it.: 7.5
thresh= 4.700E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.792E-10 thresh= 4.701E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.795E-10
iter # 4 total cpu time : 81.9 secs av.it.: 7.3 iter # 4 total cpu time : 107.3 secs av.it.: 7.3
thresh= 2.189E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.350E-12 thresh= 2.190E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.356E-12
iter # 5 total cpu time : 83.0 secs av.it.: 7.0 iter # 5 total cpu time : 108.7 secs av.it.: 7.0
thresh= 2.313E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.712E-15 thresh= 2.314E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.632E-15
End of self-consistent calculation End of self-consistent calculation
@ -2302,17 +2275,17 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 83.9 secs av.it.: 5.1 iter # 1 total cpu time : 109.8 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.226E-07 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.228E-07
iter # 2 total cpu time : 85.0 secs av.it.: 7.7 iter # 2 total cpu time : 111.3 secs av.it.: 7.7
thresh= 8.501E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.521E-09 thresh= 8.502E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.511E-09
iter # 3 total cpu time : 86.1 secs av.it.: 7.7 iter # 3 total cpu time : 112.7 secs av.it.: 7.7
thresh= 9.231E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-10 thresh= 9.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-10
iter # 4 total cpu time : 87.2 secs av.it.: 6.9 iter # 4 total cpu time : 114.0 secs av.it.: 6.9
thresh= 1.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.829E-14 thresh= 1.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.853E-14
End of self-consistent calculation End of self-consistent calculation
@ -2323,23 +2296,23 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 88.1 secs av.it.: 5.5 iter # 1 total cpu time : 115.2 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-05 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-05
iter # 2 total cpu time : 89.3 secs av.it.: 7.8 iter # 2 total cpu time : 116.7 secs av.it.: 7.8
thresh= 4.905E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-05 thresh= 4.905E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-05
iter # 3 total cpu time : 90.4 secs av.it.: 7.4 iter # 3 total cpu time : 118.1 secs av.it.: 7.4
thresh= 3.592E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.578E-08 thresh= 3.593E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.577E-08
iter # 4 total cpu time : 91.5 secs av.it.: 7.6 iter # 4 total cpu time : 119.5 secs av.it.: 7.6
thresh= 2.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-10 thresh= 2.139E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.438E-10
iter # 5 total cpu time : 92.6 secs av.it.: 7.7 iter # 5 total cpu time : 120.9 secs av.it.: 7.7
thresh= 1.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.590E-12 thresh= 1.199E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.593E-12
iter # 6 total cpu time : 93.7 secs av.it.: 7.2 iter # 6 total cpu time : 122.3 secs av.it.: 7.2
thresh= 2.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.973E-15 thresh= 2.568E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.945E-15
End of self-consistent calculation End of self-consistent calculation
@ -2350,23 +2323,23 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 94.7 secs av.it.: 5.8 iter # 1 total cpu time : 123.6 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.701E-05 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.701E-05
iter # 2 total cpu time : 95.8 secs av.it.: 7.7 iter # 2 total cpu time : 125.0 secs av.it.: 7.7
thresh= 8.776E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.629E-05 thresh= 8.775E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.629E-05
iter # 3 total cpu time : 96.9 secs av.it.: 7.5 iter # 3 total cpu time : 126.4 secs av.it.: 7.5
thresh= 6.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-07 thresh= 6.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.478E-07
iter # 4 total cpu time : 98.1 secs av.it.: 7.5 iter # 4 total cpu time : 127.8 secs av.it.: 7.5
thresh= 4.977E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-10 thresh= 4.978E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-10
iter # 5 total cpu time : 99.2 secs av.it.: 7.6 iter # 5 total cpu time : 129.2 secs av.it.: 7.5
thresh= 1.539E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.045E-12 thresh= 1.540E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.046E-12
iter # 6 total cpu time : 100.2 secs av.it.: 7.0 iter # 6 total cpu time : 130.6 secs av.it.: 7.0
thresh= 1.745E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.042E-14 thresh= 1.745E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-14
End of self-consistent calculation End of self-consistent calculation
@ -2392,12 +2365,12 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
q = ( 0.666666667 -0.000000000 0.666666667 ) q = ( 0.666666667 -0.000000000 0.666666667 )
************************************************************************** **************************************************************************
freq ( 1) = 21.940070 [THz] = 731.841956 [cm-1] freq ( 1) = 21.940139 [THz] = 731.844266 [cm-1]
freq ( 2) = 29.633500 [THz] = 988.467160 [cm-1] freq ( 2) = 29.633401 [THz] = 988.463863 [cm-1]
freq ( 3) = 29.742972 [THz] = 992.118742 [cm-1] freq ( 3) = 29.742981 [THz] = 992.119060 [cm-1]
freq ( 4) = 32.609362 [THz] = 1087.731233 [cm-1] freq ( 4) = 32.609345 [THz] = 1087.730674 [cm-1]
freq ( 5) = 33.680945 [THz] = 1123.475398 [cm-1] freq ( 5) = 33.680970 [THz] = 1123.476224 [cm-1]
freq ( 6) = 37.446068 [THz] = 1249.066364 [cm-1] freq ( 6) = 37.446151 [THz] = 1249.069149 [cm-1]
************************************************************************** **************************************************************************
Mode symmetry, C_2v (mm2) point group: Mode symmetry, C_2v (mm2) point group:
@ -2409,108 +2382,111 @@ Possibly too few bands at point 150 0.66667 -0.33333 -0.33333
freq ( 5 - 5) = 1123.5 [cm-1] --> A_2 D_2 S_2 freq ( 5 - 5) = 1123.5 [cm-1] --> A_2 D_2 S_2
freq ( 6 - 6) = 1249.1 [cm-1] --> A_1 D_1 S_1 freq ( 6 - 6) = 1249.1 [cm-1] --> A_1 D_1 S_1
init_run : 0.34s CPU 0.17s WALL ( 3 calls) init_run : 0.25s CPU 0.29s WALL ( 3 calls)
electrons : 14.98s CPU 7.52s WALL ( 3 calls) electrons : 9.67s CPU 10.06s WALL ( 3 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) wfcinit : 0.00s CPU 0.01s WALL ( 3 calls)
potinit : 0.01s CPU 0.01s WALL ( 3 calls) potinit : 0.01s CPU 0.01s WALL ( 3 calls)
Called by electrons: Called by electrons:
c_bands : 14.98s CPU 7.52s WALL ( 3 calls) c_bands : 9.67s CPU 10.04s WALL ( 3 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 4 calls) v_of_rho : 0.01s CPU 0.05s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 1.31s CPU 0.64s WALL ( 6793 calls) init_us_2 : 0.90s CPU 0.92s WALL ( 6793 calls)
cegterg : 9.96s CPU 4.99s WALL ( 358 calls) cegterg : 6.43s CPU 6.51s WALL ( 358 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 146.42s CPU 73.64s WALL ( 60820 calls) h_psi : 92.06s CPU 93.13s WALL ( 60799 calls)
g_psi : 0.07s CPU 0.05s WALL ( 3034 calls) g_psi : 0.05s CPU 0.06s WALL ( 3034 calls)
cdiaghg : 0.24s CPU 0.13s WALL ( 3392 calls) cdiaghg : 0.20s CPU 0.26s WALL ( 3392 calls)
Called by h_psi: Called by h_psi:
add_vuspsi : 2.13s CPU 1.28s WALL ( 60820 calls) h_psi:pot : 91.84s CPU 92.65s WALL ( 60799 calls)
h_psi:calbec : 2.01s CPU 1.92s WALL ( 60799 calls)
vloc_psi : 87.48s CPU 88.31s WALL ( 60799 calls)
add_vuspsi : 2.29s CPU 2.21s WALL ( 60799 calls)
General routines General routines
calbec : 5.63s CPU 2.76s WALL ( 124552 calls) calbec : 3.80s CPU 3.70s WALL ( 124510 calls)
fft : 0.20s CPU 0.10s WALL ( 439 calls) fft : 0.12s CPU 0.12s WALL ( 439 calls)
ffts : 0.60s CPU 0.30s WALL ( 1388 calls) ffts : 0.36s CPU 0.36s WALL ( 1388 calls)
fftw : 164.14s CPU 80.22s WALL ( 532302 calls) fftw : 97.87s CPU 97.89s WALL ( 531720 calls)
davcio : 0.38s CPU 0.27s WALL ( 31072 calls) davcio : 0.48s CPU 0.72s WALL ( 31088 calls)
Parallel routines
fft_scatter : 5.85s CPU 4.25s WALL ( 534129 calls)
PHONON : 3m19.14s CPU 1m40.26s WALL PHONON : 2m 5.82s CPU 2m10.63s WALL
INITIALIZATION: INITIALIZATION:
phq_setup : 0.03s CPU 0.02s WALL ( 4 calls) phq_setup : 0.02s CPU 0.21s WALL ( 4 calls)
phq_init : 0.63s CPU 0.32s WALL ( 4 calls) phq_init : 0.42s CPU 0.53s WALL ( 4 calls)
phq_init : 0.63s CPU 0.32s WALL ( 4 calls) phq_init : 0.42s CPU 0.53s WALL ( 4 calls)
init_vloc : 0.01s CPU 0.00s WALL ( 4 calls) init_vloc : 0.00s CPU 0.03s WALL ( 4 calls)
init_us_1 : 0.14s CPU 0.07s WALL ( 4 calls) init_us_1 : 0.10s CPU 0.14s WALL ( 4 calls)
DYNAMICAL MATRIX: DYNAMICAL MATRIX:
dynmat0 : 0.27s CPU 0.13s WALL ( 4 calls) dynmat0 : 0.18s CPU 0.23s WALL ( 4 calls)
phqscf : 182.18s CPU 91.68s WALL ( 4 calls) phqscf : 115.00s CPU 117.58s WALL ( 4 calls)
dynmatrix : 0.01s CPU 0.00s WALL ( 4 calls) dynmatrix : 0.01s CPU 0.04s WALL ( 4 calls)
phqscf : 182.18s CPU 91.68s WALL ( 4 calls) phqscf : 115.00s CPU 117.58s WALL ( 4 calls)
solve_linter : 181.64s CPU 91.40s WALL ( 16 calls) solve_linter : 114.64s CPU 117.05s WALL ( 16 calls)
drhodv : 0.50s CPU 0.26s WALL ( 16 calls) drhodv : 0.35s CPU 0.37s WALL ( 16 calls)
dynmat0 : 0.27s CPU 0.13s WALL ( 4 calls) dynmat0 : 0.18s CPU 0.23s WALL ( 4 calls)
dynmat_us : 0.24s CPU 0.12s WALL ( 4 calls) dynmat_us : 0.16s CPU 0.18s WALL ( 4 calls)
d2ionq : 0.03s CPU 0.01s WALL ( 4 calls) d2ionq : 0.02s CPU 0.03s WALL ( 4 calls)
dynmat_us : 0.24s CPU 0.12s WALL ( 4 calls) dynmat_us : 0.16s CPU 0.18s WALL ( 4 calls)
phqscf : 182.18s CPU 91.68s WALL ( 4 calls) phqscf : 115.00s CPU 117.58s WALL ( 4 calls)
solve_linter : 181.64s CPU 91.40s WALL ( 16 calls) solve_linter : 114.64s CPU 117.05s WALL ( 16 calls)
solve_linter : 181.64s CPU 91.40s WALL ( 16 calls) solve_linter : 114.64s CPU 117.05s WALL ( 16 calls)
dvqpsi_us : 4.01s CPU 2.02s WALL ( 1170 calls) dvqpsi_us : 2.54s CPU 2.58s WALL ( 1170 calls)
ortho : 0.43s CPU 0.21s WALL ( 6411 calls) ortho : 0.34s CPU 0.32s WALL ( 6411 calls)
cgsolve : 143.07s CPU 71.89s WALL ( 6411 calls) cgsolve : 90.63s CPU 91.64s WALL ( 6411 calls)
incdrhoscf : 17.23s CPU 8.67s WALL ( 6411 calls) incdrhoscf : 10.37s CPU 10.69s WALL ( 6411 calls)
vpsifft : 13.62s CPU 6.89s WALL ( 5241 calls) vpsifft : 8.37s CPU 8.51s WALL ( 5241 calls)
dv_of_drho : 0.19s CPU 0.10s WALL ( 125 calls) dv_of_drho : 0.12s CPU 0.12s WALL ( 125 calls)
mix_pot : 0.15s CPU 0.09s WALL ( 89 calls) mix_pot : 0.08s CPU 0.26s WALL ( 89 calls)
ef_shift : 0.02s CPU 0.01s WALL ( 10 calls) ef_shift : 0.01s CPU 0.05s WALL ( 10 calls)
localdos : 0.07s CPU 0.04s WALL ( 2 calls) localdos : 0.05s CPU 0.06s WALL ( 2 calls)
psymdvscf : 1.13s CPU 0.57s WALL ( 89 calls) symdvscf : 0.77s CPU 0.77s WALL ( 89 calls)
dvqpsi_us : 4.01s CPU 2.02s WALL ( 1170 calls) dvqpsi_us : 2.54s CPU 2.58s WALL ( 1170 calls)
dvqpsi_us_on : 0.24s CPU 0.11s WALL ( 1170 calls) dvqpsi_us_on : 0.19s CPU 0.20s WALL ( 1170 calls)
cgsolve : 143.07s CPU 71.89s WALL ( 6411 calls) cgsolve : 90.63s CPU 91.64s WALL ( 6411 calls)
ch_psi : 140.14s CPU 70.58s WALL ( 57070 calls) ch_psi : 88.55s CPU 89.80s WALL ( 57049 calls)
ch_psi : 140.14s CPU 70.58s WALL ( 57070 calls) ch_psi : 88.55s CPU 89.80s WALL ( 57049 calls)
last : 6.11s CPU 3.06s WALL ( 57070 calls) h_psi : 92.06s CPU 93.13s WALL ( 60799 calls)
last : 4.34s CPU 4.36s WALL ( 57049 calls)
add_vuspsi : 2.13s CPU 1.28s WALL ( 60820 calls) h_psi : 92.06s CPU 93.13s WALL ( 60799 calls)
add_vuspsi : 2.29s CPU 2.21s WALL ( 60799 calls)
incdrhoscf : 17.23s CPU 8.67s WALL ( 6411 calls) incdrhoscf : 10.37s CPU 10.69s WALL ( 6411 calls)
General routines General routines
calbec : 5.63s CPU 2.76s WALL ( 124552 calls) calbec : 3.80s CPU 3.70s WALL ( 124510 calls)
fft : 0.20s CPU 0.10s WALL ( 439 calls) fft : 0.12s CPU 0.12s WALL ( 439 calls)
ffts : 0.60s CPU 0.30s WALL ( 1388 calls) ffts : 0.36s CPU 0.36s WALL ( 1388 calls)
fftw : 164.14s CPU 80.22s WALL ( 532302 calls) fftw : 97.87s CPU 97.89s WALL ( 531720 calls)
davcio : 0.38s CPU 0.27s WALL ( 31072 calls) davcio : 0.48s CPU 0.72s WALL ( 31088 calls)
write_rec : 0.13s CPU 0.08s WALL ( 105 calls) write_rec : 0.06s CPU 0.58s WALL ( 105 calls)
PHONON : 3m19.14s CPU 1m40.26s WALL PHONON : 2m 5.82s CPU 2m10.63s WALL
This run was terminated on: 18:40:21 7Jun2016 This run was terminated on: 20:43:27 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

116
test-suite/epw_base/benchmark.out.SVN.inp=scf.in.args=1
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12464) starts on 7Jun2016 at 18:34: 4 Program PWSCF v.6.0 starts on 5Feb2017 at 20:41:15
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -30,10 +18,6 @@
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
file C_3.98148.UPF: wavefunction(s) 3d renormalized file C_3.98148.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -112,26 +96,16 @@
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 3.63MB
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.96289, renormalised to 7.96296 starting charge 7.96289, renormalised to 7.96296
Starting wfc are 18 randomized atomic wfcs Starting wfc are 18 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 6.0 Mb per-process dynamical memory: 3.0 Mb
Self-consistent Calculation Self-consistent Calculation
@ -139,7 +113,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0 ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
total energy = -22.62600744 Ry total energy = -22.62600744 Ry
Harris-Foulkes estimate = -22.69660731 Ry Harris-Foulkes estimate = -22.69660731 Ry
@ -149,7 +123,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.71E-03, avg # of iterations = 2.0 ethr = 1.71E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.5 secs
total energy = -22.63764049 Ry total energy = -22.63764049 Ry
Harris-Foulkes estimate = -22.63826507 Ry Harris-Foulkes estimate = -22.63826507 Ry
@ -159,7 +133,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.76E-05, avg # of iterations = 2.1 ethr = 2.76E-05, avg # of iterations = 2.1
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.6 secs
total energy = -22.63796365 Ry total energy = -22.63796365 Ry
Harris-Foulkes estimate = -22.63797723 Ry Harris-Foulkes estimate = -22.63797723 Ry
@ -169,7 +143,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.84E-07, avg # of iterations = 2.0 ethr = 8.84E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.7 secs
total energy = -22.63797941 Ry total energy = -22.63797941 Ry
Harris-Foulkes estimate = -22.63798031 Ry Harris-Foulkes estimate = -22.63798031 Ry
@ -179,7 +153,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 2.6 ethr = 1.93E-08, avg # of iterations = 2.6
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.8 secs
total energy = -22.63798011 Ry total energy = -22.63798011 Ry
Harris-Foulkes estimate = -22.63798014 Ry Harris-Foulkes estimate = -22.63798014 Ry
@ -189,7 +163,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.41E-10, avg # of iterations = 2.1 ethr = 7.41E-10, avg # of iterations = 2.1
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.9 secs
total energy = -22.63798013 Ry total energy = -22.63798013 Ry
Harris-Foulkes estimate = -22.63798013 Ry Harris-Foulkes estimate = -22.63798013 Ry
@ -199,7 +173,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.87E-12, avg # of iterations = 3.1 ethr = 3.87E-12, avg # of iterations = 3.1
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.1 secs
End of self-consistent calculation End of self-consistent calculation
@ -283,66 +257,66 @@
convergence has been achieved in 7 iterations convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000 Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.56 total stress (Ry/bohr**3) (kbar) P= 0.56
0.00000382 0.00000000 0.00000000 0.56 0.00 0.00 0.00000382 -0.00000000 -0.00000000 0.56 -0.00 -0.00
0.00000000 0.00000382 -0.00000000 0.00 0.56 -0.00 -0.00000000 0.00000382 0.00000000 -0.00 0.56 0.00
0.00000000 -0.00000000 0.00000382 0.00 -0.00 0.56 -0.00000000 0.00000000 0.00000382 -0.00 0.00 0.56
Writing output data file diam.save Writing output data file diam.save
init_run : 0.34s CPU 0.18s WALL ( 1 calls) init_run : 0.23s CPU 0.23s WALL ( 1 calls)
electrons : 1.17s CPU 0.59s WALL ( 1 calls) electrons : 0.76s CPU 0.77s WALL ( 1 calls)
forces : 0.02s CPU 0.01s WALL ( 1 calls) forces : 0.01s CPU 0.01s WALL ( 1 calls)
stress : 0.07s CPU 0.04s WALL ( 1 calls) stress : 0.05s CPU 0.06s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.24s CPU 0.12s WALL ( 1 calls) wfcinit : 0.15s CPU 0.16s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.93s CPU 0.47s WALL ( 7 calls) c_bands : 0.60s CPU 0.61s WALL ( 7 calls)
sum_band : 0.21s CPU 0.10s WALL ( 7 calls) sum_band : 0.13s CPU 0.14s WALL ( 7 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.06s CPU 0.02s WALL ( 272 calls) init_us_2 : 0.04s CPU 0.04s WALL ( 272 calls)
cegterg : 0.90s CPU 0.45s WALL ( 112 calls) cegterg : 0.58s CPU 0.59s WALL ( 112 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 1.00s CPU 0.50s WALL ( 382 calls) h_psi : 0.63s CPU 0.64s WALL ( 382 calls)
g_psi : 0.01s CPU 0.00s WALL ( 254 calls) g_psi : 0.00s CPU 0.00s WALL ( 254 calls)
cdiaghg : 0.02s CPU 0.01s WALL ( 366 calls) cdiaghg : 0.01s CPU 0.02s WALL ( 366 calls)
Called by h_psi: Called by h_psi:
add_vuspsi : 0.02s CPU 0.01s WALL ( 382 calls) h_psi:pot : 0.63s CPU 0.64s WALL ( 382 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 382 calls)
vloc_psi : 0.60s CPU 0.61s WALL ( 382 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 382 calls)
General routines General routines
calbec : 0.01s CPU 0.01s WALL ( 462 calls) calbec : 0.02s CPU 0.02s WALL ( 462 calls)
fft : 0.02s CPU 0.01s WALL ( 36 calls) fft : 0.01s CPU 0.01s WALL ( 36 calls)
fftw : 1.10s CPU 0.50s WALL ( 3544 calls) fftw : 0.62s CPU 0.62s WALL ( 3544 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.03s WALL ( 3580 calls)
PWSCF : 1.71s CPU 0.87s WALL
This run was terminated on: 18:34: 5 7Jun2016 PWSCF : 1.10s CPU 1.27s WALL
This run was terminated on: 20:41:16 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

165
test-suite/epw_base/benchmark.out.SVN.inp=scf_epw.in.args=1
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12464) starts on 7Jun2016 at 18:40:22 Program PWSCF v.6.0 starts on 5Feb2017 at 20:43:28
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -30,10 +18,6 @@
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
file C_3.98148.UPF: wavefunction(s) 3d renormalized file C_3.98148.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -680,17 +664,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 3.20MB
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -699,7 +673,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 5.5 Mb per-process dynamical memory: 2.8 Mb
Self-consistent Calculation Self-consistent Calculation
@ -707,7 +681,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0 ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.2 secs
total energy = -22.58493733 Ry total energy = -22.58493733 Ry
Harris-Foulkes estimate = -22.66302508 Ry Harris-Foulkes estimate = -22.66302508 Ry
@ -717,7 +691,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.88E-03, avg # of iterations = 2.0 ethr = 1.88E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.2 secs
total energy = -22.59735495 Ry total energy = -22.59735495 Ry
Harris-Foulkes estimate = -22.59811934 Ry Harris-Foulkes estimate = -22.59811934 Ry
@ -737,7 +711,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.06E-06, avg # of iterations = 2.5 ethr = 1.06E-06, avg # of iterations = 2.5
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
total energy = -22.59774882 Ry total energy = -22.59774882 Ry
Harris-Foulkes estimate = -22.59775037 Ry Harris-Foulkes estimate = -22.59775037 Ry
@ -747,7 +721,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.48E-08, avg # of iterations = 2.5 ethr = 3.48E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
total energy = -22.59774976 Ry total energy = -22.59774976 Ry
Harris-Foulkes estimate = -22.59774979 Ry Harris-Foulkes estimate = -22.59774979 Ry
@ -757,7 +731,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.71E-10, avg # of iterations = 2.8 ethr = 8.71E-10, avg # of iterations = 2.8
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
@ -767,7 +741,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.08E-12, avg # of iterations = 3.5 ethr = 4.08E-12, avg # of iterations = 3.5
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
@ -777,7 +751,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.2 ethr = 1.00E-13, avg # of iterations = 2.2
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
@ -787,7 +761,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.2 ethr = 1.00E-13, avg # of iterations = 1.2
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
@ -797,27 +771,27 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.5 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
estimated scf accuracy < 2.6E-15 Ry estimated scf accuracy < 2.5E-15 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70 iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.5 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
estimated scf accuracy < 3.6E-16 Ry estimated scf accuracy < 3.7E-16 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70 iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.5 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
@ -827,17 +801,17 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.6 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
estimated scf accuracy < 7.9E-20 Ry estimated scf accuracy < 8.3E-20 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70 iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.6 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
@ -847,17 +821,17 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.6 secs
total energy = -22.59774978 Ry total energy = -22.59774978 Ry
Harris-Foulkes estimate = -22.59774978 Ry Harris-Foulkes estimate = -22.59774978 Ry
estimated scf accuracy < 7.0E-20 Ry estimated scf accuracy < 7.1E-20 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70 iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
End of self-consistent calculation End of self-consistent calculation
@ -905,18 +879,18 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
convergence has been achieved in 16 iterations convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The non-local contrib. to forces The non-local contrib. to forces
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000
The ionic contribution to forces The ionic contribution to forces
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
The local contribution to forces The local contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
The core correction contribution to forces The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
@ -925,33 +899,33 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces The SCF correction term to forces
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000 Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 46.69 total stress (Ry/bohr**3) (kbar) P= 46.69
0.00031740 0.00000000 -0.00000000 46.69 0.00 -0.00 0.00031740 -0.00000000 0.00000000 46.69 -0.00 0.00
-0.00000000 0.00031740 0.00000000 -0.00 46.69 0.00 -0.00000000 0.00031740 0.00000000 -0.00 46.69 0.00
-0.00000000 0.00000000 0.00031740 -0.00 0.00 46.69 -0.00000000 0.00000000 0.00031740 -0.00 0.00 46.69
kinetic stress (kbar) 22310.88 0.00 0.00 kinetic stress (kbar) 22310.88 -0.00 -0.00
0.00 22310.88 -0.00 -0.00 22310.88 0.00
0.00 -0.00 22310.88 -0.00 0.00 22310.88
local stress (kbar) -769.87 0.00 -0.00 local stress (kbar) -769.87 -0.00 -0.00
0.00 -769.87 -0.00 -0.00 -769.87 -0.00
-0.00 -0.00 -769.87 -0.00 -0.00 -769.87
nonloc. stress (kbar) -1157.43 -0.00 0.00 nonloc. stress (kbar) -1157.43 0.00 0.00
-0.00 -1157.43 0.00 0.00 -1157.43 -0.00
0.00 0.00 -1157.43 0.00 -0.00 -1157.43
hartree stress (kbar) 1259.03 0.00 -0.00 hartree stress (kbar) 1259.03 -0.00 -0.00
0.00 1259.03 0.00 -0.00 1259.03 0.00
-0.00 0.00 1259.03 -0.00 0.00 1259.03
exc-cor stress (kbar) -4389.01 0.00 0.00 exc-cor stress (kbar) -4389.01 0.00 0.00
@ -990,54 +964,55 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Writing output data file diam.save Writing output data file diam.save
init_run : 0.17s CPU 0.08s WALL ( 1 calls) init_run : 0.11s CPU 0.12s WALL ( 1 calls)
electrons : 0.73s CPU 0.37s WALL ( 1 calls) electrons : 0.49s CPU 0.49s WALL ( 1 calls)
forces : 0.01s CPU 0.01s WALL ( 1 calls) forces : 0.01s CPU 0.01s WALL ( 1 calls)
stress : 0.04s CPU 0.02s WALL ( 1 calls) stress : 0.03s CPU 0.03s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.06s CPU 0.03s WALL ( 1 calls) wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
wfcinit:wfcr : 0.03s CPU 0.03s WALL ( 4 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.46s CPU 0.23s WALL ( 16 calls) c_bands : 0.30s CPU 0.30s WALL ( 16 calls)
sum_band : 0.19s CPU 0.10s WALL ( 16 calls) sum_band : 0.13s CPU 0.13s WALL ( 16 calls)
v_of_rho : 0.05s CPU 0.02s WALL ( 17 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 17 calls)
v_h : 0.01s CPU 0.00s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls)
v_xc : 0.04s CPU 0.02s WALL ( 17 calls) v_xc : 0.03s CPU 0.03s WALL ( 17 calls)
mix_rho : 0.03s CPU 0.02s WALL ( 16 calls) mix_rho : 0.02s CPU 0.02s WALL ( 16 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.03s CPU 0.01s WALL ( 140 calls) init_us_2 : 0.02s CPU 0.02s WALL ( 140 calls)
cegterg : 0.44s CPU 0.22s WALL ( 64 calls) cegterg : 0.29s CPU 0.29s WALL ( 64 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.45s CPU 0.22s WALL ( 178 calls) h_psi : 0.29s CPU 0.29s WALL ( 178 calls)
g_psi : 0.00s CPU 0.00s WALL ( 110 calls) g_psi : 0.00s CPU 0.00s WALL ( 110 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 174 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 174 calls)
cegterg:over : 0.01s CPU 0.01s WALL ( 110 calls) cegterg:over : 0.01s CPU 0.01s WALL ( 110 calls)
cegterg:upda : 0.01s CPU 0.00s WALL ( 110 calls) cegterg:upda : 0.01s CPU 0.01s WALL ( 110 calls)
cegterg:last : 0.00s CPU 0.00s WALL ( 64 calls) cegterg:last : 0.00s CPU 0.00s WALL ( 64 calls)
Called by h_psi: Called by h_psi:
h_psi:vloc : 0.43s CPU 0.22s WALL ( 178 calls) h_psi:pot : 0.29s CPU 0.29s WALL ( 178 calls)
h_psi:vnl : 0.02s CPU 0.01s WALL ( 178 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 178 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 178 calls) vloc_psi : 0.27s CPU 0.27s WALL ( 178 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 178 calls)
General routines General routines
calbec : 0.01s CPU 0.00s WALL ( 198 calls) calbec : 0.01s CPU 0.01s WALL ( 198 calls)
fft : 0.03s CPU 0.02s WALL ( 72 calls) fft : 0.02s CPU 0.02s WALL ( 72 calls)
fftw : 0.49s CPU 0.23s WALL ( 1640 calls) fftw : 0.29s CPU 0.29s WALL ( 1640 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.01s WALL ( 1712 calls)
PWSCF : 1.06s CPU 0.56s WALL
This run was terminated on: 18:40:22 7Jun2016 PWSCF : 0.67s CPU 0.73s WALL
This run was terminated on: 20:43:28 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

1079
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 15:39:24 Program PWSCF v.6.0 starts on 5Feb2017 at 20:45: 2
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -33,10 +21,6 @@
./pb.save/ ./pb.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -122,16 +106,7 @@
Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 6.16MB
Kohn-Sham Wavefunctions 0.27 Mb ( 1580, 11)
NL pseudopotentials 0.19 Mb ( 1580, 8)
Each V/rho on FFT grid 0.71 Mb ( 46656)
Each G-vector array 0.09 Mb ( 12387)
G-vector shells 0.00 Mb ( 175)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.06 Mb ( 1580, 44)
Each subspace H/S matrix 0.03 Mb ( 44, 44)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 11)
The potential is recalculated from file : The potential is recalculated from file :
./pb.save/charge-density.dat ./pb.save/charge-density.dat
@ -141,9 +116,9 @@
Band Structure Calculation Band Structure Calculation
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.14E-13, avg # of iterations = 17.4 ethr = 7.14E-13, avg # of iterations = 17.5
total cpu time spent up to now is 20.4 secs total cpu time spent up to now is 6.6 secs
End of band structure calculation End of band structure calculation
@ -286,44 +261,45 @@
Writing output data file pb.save Writing output data file pb.save
init_run : 0.73s CPU 0.36s WALL ( 1 calls) init_run : 0.20s CPU 0.20s WALL ( 1 calls)
electrons : 39.81s CPU 19.91s WALL ( 1 calls) electrons : 6.16s CPU 6.22s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 39.81s CPU 19.91s WALL ( 1 calls) c_bands : 6.16s CPU 6.22s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.06s CPU 0.03s WALL ( 27 calls) init_us_2 : 0.01s CPU 0.02s WALL ( 27 calls)
cegterg : 36.26s CPU 18.13s WALL ( 28 calls) cegterg : 5.66s CPU 5.69s WALL ( 29 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 35.51s CPU 17.76s WALL ( 526 calls) h_psi : 4.67s CPU 4.69s WALL ( 529 calls)
g_psi : 0.26s CPU 0.13s WALL ( 471 calls) g_psi : 0.04s CPU 0.04s WALL ( 473 calls)
cdiaghg : 0.51s CPU 0.25s WALL ( 498 calls) cdiaghg : 0.21s CPU 0.21s WALL ( 500 calls)
Called by h_psi: Called by h_psi:
add_vuspsi : 0.23s CPU 0.12s WALL ( 526 calls) h_psi:pot : 4.65s CPU 4.67s WALL ( 529 calls)
h_psi:calbec : 0.08s CPU 0.07s WALL ( 529 calls)
vloc_psi : 4.48s CPU 4.51s WALL ( 529 calls)
add_vuspsi : 0.09s CPU 0.09s WALL ( 529 calls)
General routines General routines
calbec : 0.24s CPU 0.12s WALL ( 526 calls) calbec : 0.08s CPU 0.07s WALL ( 529 calls)
fft : 0.02s CPU 0.01s WALL ( 3 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 32.29s CPU 16.13s WALL ( 6554 calls) fftw : 4.05s CPU 4.06s WALL ( 6600 calls)
davcio : 0.01s CPU 0.01s WALL ( 27 calls) davcio : 0.00s CPU 0.01s WALL ( 27 calls)
Parallel routines
fft_scatter : 1.09s CPU 0.55s WALL ( 6557 calls)
PWSCF : 40.96s CPU 20.51s WALL
This run was terminated on: 15:39:45 21Jun2016 PWSCF : 6.51s CPU 6.68s WALL
This run was terminated on: 20:45: 9 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

141
test-suite/epw_metal/benchmark.out.SVN.inp=scf_epw.in.args=1
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 15:39:20 Program PWSCF v.6.0 starts on 5Feb2017 at 20:45: 0
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -29,10 +17,6 @@
Max number of k-points (npk) = 40000 Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -677,17 +661,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 10.78MB
Kohn-Sham Wavefunctions 0.27 Mb ( 1580, 11)
NL pseudopotentials 0.19 Mb ( 1580, 8)
Each V/rho on FFT grid 0.71 Mb ( 46656)
Each G-vector array 0.09 Mb ( 12387)
G-vector shells 0.00 Mb ( 175)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.06 Mb ( 1580, 44)
Each subspace H/S matrix 0.03 Mb ( 44, 44)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 11)
Arrays for rho mixing 5.70 Mb ( 46656, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -696,7 +670,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 11.4 Mb per-process dynamical memory: 8.1 Mb
Self-consistent Calculation Self-consistent Calculation
@ -710,7 +684,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.74E-05, avg # of iterations = 1.8 ethr = 6.74E-05, avg # of iterations = 1.8
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 0.9 secs
total energy = -119.53911991 Ry total energy = -119.53911991 Ry
Harris-Foulkes estimate = -119.54461162 Ry Harris-Foulkes estimate = -119.54461162 Ry
@ -720,7 +694,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.83E-05, avg # of iterations = 3.2 ethr = 6.83E-05, avg # of iterations = 3.2
total cpu time spent up to now is 1.8 secs total cpu time spent up to now is 1.1 secs
total energy = -119.54067050 Ry total energy = -119.54067050 Ry
Harris-Foulkes estimate = -119.54090760 Ry Harris-Foulkes estimate = -119.54090760 Ry
@ -730,7 +704,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.47E-06, avg # of iterations = 2.2 ethr = 3.47E-06, avg # of iterations = 2.2
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 1.3 secs
total energy = -119.54073374 Ry total energy = -119.54073374 Ry
Harris-Foulkes estimate = -119.54073978 Ry Harris-Foulkes estimate = -119.54073978 Ry
@ -740,7 +714,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.60E-07, avg # of iterations = 1.0 ethr = 1.60E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 1.5 secs
total energy = -119.54073497 Ry total energy = -119.54073497 Ry
Harris-Foulkes estimate = -119.54073496 Ry Harris-Foulkes estimate = -119.54073496 Ry
@ -750,7 +724,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.56E-10, avg # of iterations = 2.2 ethr = 7.56E-10, avg # of iterations = 2.2
total cpu time spent up to now is 3.1 secs total cpu time spent up to now is 1.8 secs
total energy = -119.54073501 Ry total energy = -119.54073501 Ry
Harris-Foulkes estimate = -119.54073503 Ry Harris-Foulkes estimate = -119.54073503 Ry
@ -760,7 +734,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.27E-10, avg # of iterations = 2.0 ethr = 1.27E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs total cpu time spent up to now is 2.0 secs
total energy = -119.54073502 Ry total energy = -119.54073502 Ry
Harris-Foulkes estimate = -119.54073502 Ry Harris-Foulkes estimate = -119.54073502 Ry
@ -770,7 +744,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.32E-11, avg # of iterations = 2.0 ethr = 1.32E-11, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs total cpu time spent up to now is 2.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -826,7 +800,7 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
convergence has been achieved in 7 iterations convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
The non-local contrib. to forces The non-local contrib. to forces
@ -840,33 +814,33 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
The Hubbard contrib. to forces The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces The SCF correction term to forces
atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000 Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -20.78 total stress (Ry/bohr**3) (kbar) P= -20.78
-0.00014127 -0.00000000 0.00000000 -20.78 -0.00 0.00 -0.00014127 -0.00000000 -0.00000000 -20.78 -0.00 -0.00
-0.00000000 -0.00014127 0.00000000 -0.00 -20.78 0.00 -0.00000000 -0.00014127 0.00000000 -0.00 -20.78 0.00
0.00000000 -0.00000000 -0.00014127 0.00 -0.00 -20.78 -0.00000000 0.00000000 -0.00014127 -0.00 0.00 -20.78
kinetic stress (kbar) 34581.92 0.00 0.00 kinetic stress (kbar) 34581.92 -0.00 0.00
0.00 34581.92 -0.00 -0.00 34581.92 -0.00
0.00 -0.00 34581.92 0.00 -0.00 34581.92
local stress (kbar) 32811.08 0.00 0.00 local stress (kbar) 32811.08 0.00 -0.00
0.00 32811.08 -0.00 0.00 32811.08 -0.00
0.00 -0.00 32811.08 -0.00 -0.00 32811.08
nonloc. stress (kbar) -46353.32 -0.00 -0.00 nonloc. stress (kbar) -46353.32 0.00 0.00
-0.00 -46353.32 0.00 0.00 -46353.32 -0.00
-0.00 0.00 -46353.32 0.00 -0.00 -46353.32
hartree stress (kbar) 6138.59 -0.00 -0.00 hartree stress (kbar) 6138.59 -0.00 0.00
-0.00 6138.59 0.00 -0.00 6138.59 0.00
-0.00 0.00 6138.59 0.00 0.00 6138.59
exc-cor stress (kbar) -3330.29 0.00 0.00 exc-cor stress (kbar) -3330.29 0.00 0.00
0.00 -3330.29 0.00 0.00 -3330.29 0.00
@ -904,54 +878,55 @@ T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
Writing output data file pb.save Writing output data file pb.save
init_run : 0.75s CPU 0.37s WALL ( 1 calls) init_run : 0.27s CPU 0.28s WALL ( 1 calls)
electrons : 7.04s CPU 3.53s WALL ( 1 calls) electrons : 1.82s CPU 1.85s WALL ( 1 calls)
forces : 0.04s CPU 0.02s WALL ( 1 calls) forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.36s CPU 0.18s WALL ( 1 calls) stress : 0.16s CPU 0.16s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.29s CPU 0.14s WALL ( 1 calls) wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
potinit : 0.04s CPU 0.02s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
wfcinit:wfcr : 0.07s CPU 0.07s WALL ( 4 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 5.62s CPU 2.82s WALL ( 8 calls) c_bands : 1.46s CPU 1.48s WALL ( 8 calls)
sum_band : 1.27s CPU 0.63s WALL ( 8 calls) sum_band : 0.29s CPU 0.30s WALL ( 8 calls)
v_of_rho : 0.12s CPU 0.06s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls)
v_h : 0.04s CPU 0.02s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls)
v_xc : 0.08s CPU 0.04s WALL ( 8 calls) v_xc : 0.05s CPU 0.05s WALL ( 8 calls)
mix_rho : 0.05s CPU 0.03s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.11s CPU 0.06s WALL ( 76 calls) init_us_2 : 0.05s CPU 0.05s WALL ( 76 calls)
cegterg : 5.51s CPU 2.76s WALL ( 32 calls) cegterg : 1.43s CPU 1.44s WALL ( 32 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 5.44s CPU 2.72s WALL ( 111 calls) h_psi : 1.28s CPU 1.29s WALL ( 111 calls)
g_psi : 0.04s CPU 0.02s WALL ( 75 calls) g_psi : 0.01s CPU 0.01s WALL ( 75 calls)
cdiaghg : 0.03s CPU 0.02s WALL ( 103 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 103 calls)
cegterg:over : 0.10s CPU 0.05s WALL ( 75 calls) cegterg:over : 0.07s CPU 0.07s WALL ( 75 calls)
cegterg:upda : 0.06s CPU 0.03s WALL ( 75 calls) cegterg:upda : 0.05s CPU 0.05s WALL ( 75 calls)
cegterg:last : 0.04s CPU 0.02s WALL ( 32 calls) cegterg:last : 0.03s CPU 0.03s WALL ( 32 calls)
Called by h_psi: Called by h_psi:
h_psi:vloc : 5.36s CPU 2.69s WALL ( 111 calls) h_psi:pot : 1.28s CPU 1.28s WALL ( 111 calls)
h_psi:vnl : 0.06s CPU 0.03s WALL ( 111 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 111 calls)
add_vuspsi : 0.03s CPU 0.01s WALL ( 111 calls) vloc_psi : 1.23s CPU 1.24s WALL ( 111 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 111 calls)
General routines General routines
calbec : 0.04s CPU 0.02s WALL ( 131 calls) calbec : 0.03s CPU 0.03s WALL ( 131 calls)
fft : 0.16s CPU 0.08s WALL ( 38 calls) fft : 0.04s CPU 0.04s WALL ( 38 calls)
fftw : 5.92s CPU 2.96s WALL ( 2170 calls) fftw : 1.31s CPU 1.32s WALL ( 2170 calls)
Parallel routines
fft_scatter : 0.25s CPU 0.12s WALL ( 2208 calls)
PWSCF : 8.36s CPU 4.19s WALL
This run was terminated on: 15:39:24 21Jun2016 PWSCF : 2.38s CPU 2.50s WALL
This run was terminated on: 20:45: 2 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

8803
test-suite/epw_soc/benchmark.out.SVN.inp=epw.in.args=3
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76
test-suite/epw_soc/benchmark.out.SVN.inp=nscf_epw.in.args=1
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 16:49:59 Program PWSCF v.6.0 starts on 5Feb2017 at 20:47:31
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -33,10 +21,6 @@
./pb.save/ ./pb.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -126,16 +110,7 @@
Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 16.44MB
Kohn-Sham Wavefunctions 1.06 Mb ( 3160, 22)
NL pseudopotentials 0.39 Mb ( 1580, 16)
Each V/rho on FFT grid 0.71 Mb ( 46656)
Each G-vector array 0.09 Mb ( 12387)
G-vector shells 0.00 Mb ( 175)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.24 Mb ( 3160, 88)
Each subspace H/S matrix 0.12 Mb ( 88, 88)
Each <psi_i|beta_j> matrix 0.01 Mb ( 16, 2, 22)
The potential is recalculated from file : The potential is recalculated from file :
./pb.save/charge-density.dat ./pb.save/charge-density.dat
@ -147,7 +122,7 @@
ethr = 7.14E-13, avg # of iterations = 19.0 ethr = 7.14E-13, avg # of iterations = 19.0
total cpu time spent up to now is 49.8 secs total cpu time spent up to now is 31.5 secs
End of band structure calculation End of band structure calculation
@ -317,44 +292,45 @@
Writing output data file pb.save Writing output data file pb.save
init_run : 0.77s CPU 0.38s WALL ( 1 calls) init_run : 0.35s CPU 0.35s WALL ( 1 calls)
electrons : 98.55s CPU 49.32s WALL ( 1 calls) electrons : 30.86s CPU 31.03s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 98.55s CPU 49.32s WALL ( 1 calls) c_bands : 30.86s CPU 31.03s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.04s CPU 0.03s WALL ( 27 calls) init_us_2 : 0.02s CPU 0.02s WALL ( 27 calls)
cegterg : 90.45s CPU 45.25s WALL ( 33 calls) cegterg : 28.74s CPU 28.84s WALL ( 33 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 82.60s CPU 41.31s WALL ( 574 calls) h_psi : 19.91s CPU 19.96s WALL ( 574 calls)
g_psi : 0.75s CPU 0.37s WALL ( 514 calls) g_psi : 0.15s CPU 0.15s WALL ( 514 calls)
cdiaghg : 1.65s CPU 0.82s WALL ( 541 calls) cdiaghg : 1.06s CPU 1.06s WALL ( 541 calls)
Called by h_psi: Called by h_psi:
add_vuspsi : 0.95s CPU 0.47s WALL ( 574 calls) h_psi:pot : 19.83s CPU 19.88s WALL ( 574 calls)
h_psi:calbec : 0.60s CPU 0.60s WALL ( 574 calls)
vloc_psi : 18.50s CPU 18.55s WALL ( 574 calls)
add_vuspsi : 0.73s CPU 0.73s WALL ( 574 calls)
General routines General routines
calbec : 0.94s CPU 0.47s WALL ( 574 calls) calbec : 0.60s CPU 0.60s WALL ( 574 calls)
fft : 0.03s CPU 0.01s WALL ( 6 calls) fft : 0.01s CPU 0.01s WALL ( 6 calls)
fftw : 74.05s CPU 37.04s WALL ( 27344 calls) fftw : 16.64s CPU 16.67s WALL ( 27344 calls)
davcio : 0.01s CPU 0.01s WALL ( 27 calls) davcio : 0.00s CPU 0.02s WALL ( 27 calls)
Parallel routines
fft_scatter : 2.73s CPU 1.37s WALL ( 27350 calls)
PWSCF : 1m39.55s CPU 0m49.83s WALL
This run was terminated on: 16:50:49 21Jun2016 PWSCF : 31.37s CPU 31.65s WALL
This run was terminated on: 20:48: 3 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

143
test-suite/epw_soc/benchmark.out.SVN.inp=scf_epw.in.args=1
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 16:49:44 Program PWSCF v.6.0 starts on 5Feb2017 at 20:47:23
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -29,10 +17,6 @@
Max number of k-points (npk) = 40000 Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -655,7 +639,7 @@ G_8- 0.00 0.00 0.00 0.00
90 deg rotation - cart. axis [0,0,-1] 90 deg rotation - cart. axis [0,0,-1]
-6C4 -7 -8 -15 -16 -12 -11 -6C4 -7 -8 -15 -16 -12 -11
90 deg rotation - cart. axis [0,0,-1] E 90 deg rotation - cart. axis [0,0,-1] E
6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 6C2'-6C2' 5 -5 -6 6 14 -13 -14 13 10 -9 -10 9
180 deg rotation - cart. axis [1,1,0] 180 deg rotation - cart. axis [1,1,0]
i 25 i 25
inversion inversion
@ -671,7 +655,7 @@ G_8- 0.00 0.00 0.00 0.00
inv. 90 deg rotation - cart. axis [0,0,-1] inv. 90 deg rotation - cart. axis [0,0,-1]
-6S4 -31 -32 -39 -40 -36 -35 -6S4 -31 -32 -39 -40 -36 -35
inv. 90 deg rotation - cart. axis [0,0,-1] E inv. 90 deg rotation - cart. axis [0,0,-1] E
6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 6s_d-6s_d 29 -29 -30 30 38 -37 -38 37 34 -33 -34 33
inv. 180 deg rotation - cart. axis [1,1,0] inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes Cartesian axes
@ -699,26 +683,16 @@ G_8- 0.00 0.00 0.00 0.00
Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 34.92MB
Kohn-Sham Wavefunctions 1.06 Mb ( 3160, 22)
NL pseudopotentials 0.39 Mb ( 1580, 16)
Each V/rho on FFT grid 0.71 Mb ( 46656)
Each G-vector array 0.09 Mb ( 12387)
G-vector shells 0.00 Mb ( 175)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.24 Mb ( 3160, 88)
Each subspace H/S matrix 0.12 Mb ( 88, 88)
Each <psi_i|beta_j> matrix 0.01 Mb ( 16, 2, 22)
Arrays for rho mixing 5.70 Mb ( 46656, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 13.99923, renormalised to 14.00000 starting charge 13.99923, renormalised to 14.00000
Starting wfc are 18 randomized atomic wfcs + 4 random wfc Starting wfc are 18 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 24.7 Mb per-process dynamical memory: 20.4 Mb
Self-consistent Calculation Self-consistent Calculation
@ -732,7 +706,7 @@ G_8- 0.00 0.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.59E-05, avg # of iterations = 5.5 ethr = 4.59E-05, avg # of iterations = 5.5
total cpu time spent up to now is 4.9 secs total cpu time spent up to now is 3.0 secs
total energy = -119.59560943 Ry total energy = -119.59560943 Ry
Harris-Foulkes estimate = -119.59933786 Ry Harris-Foulkes estimate = -119.59933786 Ry
@ -742,7 +716,7 @@ G_8- 0.00 0.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.57E-05, avg # of iterations = 2.0 ethr = 4.57E-05, avg # of iterations = 2.0
total cpu time spent up to now is 6.7 secs total cpu time spent up to now is 4.0 secs
total energy = -119.59667894 Ry total energy = -119.59667894 Ry
Harris-Foulkes estimate = -119.59683963 Ry Harris-Foulkes estimate = -119.59683963 Ry
@ -752,7 +726,7 @@ G_8- 0.00 0.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.31E-06, avg # of iterations = 2.8 ethr = 2.31E-06, avg # of iterations = 2.8
total cpu time spent up to now is 8.6 secs total cpu time spent up to now is 5.1 secs
total energy = -119.59672281 Ry total energy = -119.59672281 Ry
Harris-Foulkes estimate = -119.59672661 Ry Harris-Foulkes estimate = -119.59672661 Ry
@ -762,7 +736,7 @@ G_8- 0.00 0.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 1.0 ethr = 1.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.1 secs total cpu time spent up to now is 5.9 secs
total energy = -119.59672360 Ry total energy = -119.59672360 Ry
Harris-Foulkes estimate = -119.59672359 Ry Harris-Foulkes estimate = -119.59672359 Ry
@ -772,7 +746,7 @@ G_8- 0.00 0.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.91E-10, avg # of iterations = 2.2 ethr = 4.91E-10, avg # of iterations = 2.2
total cpu time spent up to now is 12.0 secs total cpu time spent up to now is 7.0 secs
total energy = -119.59672363 Ry total energy = -119.59672363 Ry
Harris-Foulkes estimate = -119.59672364 Ry Harris-Foulkes estimate = -119.59672364 Ry
@ -782,7 +756,7 @@ G_8- 0.00 0.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.53E-11, avg # of iterations = 2.0 ethr = 8.53E-11, avg # of iterations = 2.0
total cpu time spent up to now is 13.8 secs total cpu time spent up to now is 8.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -846,7 +820,7 @@ G_8- 0.00 0.00 0.00 0.00
convergence has been achieved in 6 iterations convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
The non-local contrib. to forces The non-local contrib. to forces
@ -860,29 +834,29 @@ G_8- 0.00 0.00 0.00 0.00
The Hubbard contrib. to forces The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces The SCF correction term to forces
atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000 Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.68 total stress (Ry/bohr**3) (kbar) P= -3.68
-0.00002504 -0.00000000 0.00000000 -3.68 -0.00 0.00 -0.00002504 -0.00000000 -0.00000000 -3.68 -0.00 -0.00
-0.00000000 -0.00002504 -0.00000000 -0.00 -3.68 -0.00 -0.00000000 -0.00002504 0.00000000 -0.00 -3.68 0.00
0.00000000 -0.00000000 -0.00002504 0.00 -0.00 -3.68 -0.00000000 0.00000000 -0.00002504 -0.00 0.00 -3.68
kinetic stress (kbar) 34590.62 -0.00 0.00 kinetic stress (kbar) 34590.62 0.00 -0.00
-0.00 34590.62 0.00 -0.00 34590.62 0.00
0.00 0.00 34590.62 -0.00 0.00 34590.62
local stress (kbar) 32802.63 0.00 0.00 local stress (kbar) 32802.63 0.00 -0.00
0.00 32802.63 -0.00 0.00 32802.63 -0.00
0.00 -0.00 32802.63 -0.00 -0.00 32802.63
nonloc. stress (kbar) -46356.98 0.00 0.00 nonloc. stress (kbar) -46356.98 -0.00 -0.00
0.00 -46356.98 -0.00 -0.00 -46356.98 0.00
0.00 -0.00 -46356.98 -0.00 0.00 -46356.98
hartree stress (kbar) 6162.50 -0.00 -0.00 hartree stress (kbar) 6162.50 -0.00 -0.00
-0.00 6162.50 0.00 -0.00 6162.50 0.00
@ -924,54 +898,55 @@ G_8- 0.00 0.00 0.00 0.00
Writing output data file pb.save Writing output data file pb.save
init_run : 1.94s CPU 0.97s WALL ( 1 calls) init_run : 0.67s CPU 0.68s WALL ( 1 calls)
electrons : 25.56s CPU 12.80s WALL ( 1 calls) electrons : 7.16s CPU 7.21s WALL ( 1 calls)
forces : 0.09s CPU 0.05s WALL ( 1 calls) forces : 0.04s CPU 0.05s WALL ( 1 calls)
stress : 0.47s CPU 0.24s WALL ( 1 calls) stress : 0.22s CPU 0.22s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 1.12s CPU 0.56s WALL ( 1 calls) wfcinit : 0.31s CPU 0.31s WALL ( 1 calls)
potinit : 0.07s CPU 0.03s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
wfcinit:wfcr : 0.29s CPU 0.30s WALL ( 4 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 21.21s CPU 10.62s WALL ( 7 calls) c_bands : 6.09s CPU 6.11s WALL ( 7 calls)
sum_band : 4.08s CPU 2.04s WALL ( 7 calls) sum_band : 0.97s CPU 0.97s WALL ( 7 calls)
v_of_rho : 0.10s CPU 0.05s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 7 calls)
v_h : 0.03s CPU 0.02s WALL ( 7 calls) v_h : 0.01s CPU 0.01s WALL ( 7 calls)
v_xc : 0.07s CPU 0.03s WALL ( 7 calls) v_xc : 0.04s CPU 0.04s WALL ( 7 calls)
mix_rho : 0.15s CPU 0.07s WALL ( 7 calls) mix_rho : 0.04s CPU 0.06s WALL ( 7 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.13s CPU 0.06s WALL ( 68 calls) init_us_2 : 0.05s CPU 0.05s WALL ( 68 calls)
cegterg : 20.70s CPU 10.36s WALL ( 28 calls) cegterg : 5.99s CPU 6.01s WALL ( 28 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 19.60s CPU 9.80s WALL ( 111 calls) h_psi : 4.79s CPU 4.80s WALL ( 111 calls)
g_psi : 0.12s CPU 0.06s WALL ( 79 calls) g_psi : 0.03s CPU 0.03s WALL ( 79 calls)
cdiaghg : 0.20s CPU 0.10s WALL ( 103 calls) cdiaghg : 0.13s CPU 0.13s WALL ( 103 calls)
cegterg:over : 0.76s CPU 0.38s WALL ( 79 calls) cegterg:over : 0.50s CPU 0.50s WALL ( 79 calls)
cegterg:upda : 0.42s CPU 0.21s WALL ( 79 calls) cegterg:upda : 0.39s CPU 0.39s WALL ( 79 calls)
cegterg:last : 0.27s CPU 0.13s WALL ( 28 calls) cegterg:last : 0.23s CPU 0.23s WALL ( 28 calls)
Called by h_psi: Called by h_psi:
h_psi:vloc : 19.13s CPU 9.57s WALL ( 111 calls) h_psi:pot : 4.77s CPU 4.78s WALL ( 111 calls)
h_psi:vnl : 0.44s CPU 0.22s WALL ( 111 calls) h_psi:calbec : 0.14s CPU 0.14s WALL ( 111 calls)
add_vuspsi : 0.22s CPU 0.11s WALL ( 111 calls) vloc_psi : 4.45s CPU 4.46s WALL ( 111 calls)
add_vuspsi : 0.17s CPU 0.17s WALL ( 111 calls)
General routines General routines
calbec : 0.28s CPU 0.14s WALL ( 131 calls) calbec : 0.18s CPU 0.18s WALL ( 131 calls)
fft : 0.33s CPU 0.17s WALL ( 79 calls) fft : 0.08s CPU 0.08s WALL ( 79 calls)
fftw : 20.87s CPU 10.44s WALL ( 7784 calls) fftw : 4.73s CPU 4.73s WALL ( 7784 calls)
Parallel routines
fft_scatter : 0.85s CPU 0.42s WALL ( 7863 calls)
PWSCF : 28.30s CPU 14.20s WALL
This run was terminated on: 16:49:59 21Jun2016 PWSCF : 8.21s CPU 8.38s WALL
This run was terminated on: 20:47:31 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

94
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View File

@ -23,10 +23,11 @@
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, http://arxiv.org/abs/1604.03525 S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.4.0.0 (svn rev. 12601) starts on 23Jul2016 at 15:45: 2 Program EPW v.4.1.0 starts on 5Feb2017 at 21: 5:13
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -35,19 +36,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Reading data from directory: Reading data from directory:
./MgB2.save ./MgB2.save
@ -156,9 +145,9 @@
Generated by new atomic code, or converted to UPF format Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with: Using radial grid of 157 points, 1 beta functions with:
l(1) = 0 l(1) = 0
EPW : 0.28s CPU 0.14s WALL EPW : 0.20s CPU 0.26s WALL
EPW : 0.42s CPU 0.22s WALL EPW : 0.30s CPU 0.36s WALL
No wavefunction gauge setting applied No wavefunction gauge setting applied
------------------------------------------------------------------- -------------------------------------------------------------------
@ -187,7 +176,6 @@
- All neighbours are found - All neighbours are found
AMN AMN
k points = 27 in 1 pools
1 of 27 on ionode 1 of 27 on ionode
2 of 27 on ionode 2 of 27 on ionode
3 of 27 on ionode 3 of 27 on ionode
@ -219,7 +207,6 @@
AMN calculated AMN calculated
MMN MMN
k points = 27 in 1 pools
1 of 27 on ionode 1 of 27 on ionode
2 of 27 on ionode 2 of 27 on ionode
3 of 27 on ionode 3 of 27 on ionode
@ -260,7 +247,7 @@
( 0.25000 0.43301 0.66488) : 1.07401 ( 0.25000 0.43301 0.66488) : 1.07401
------------------------------------------------------------------- -------------------------------------------------------------------
WANNIER : 13.24s CPU 6.63s WALL ( 1 calls) WANNIER : 9.41s CPU 9.55s WALL ( 1 calls)
------------------------------------------------------------------- -------------------------------------------------------------------
Dipole matrix elements calculated Dipole matrix elements calculated
@ -269,7 +256,7 @@
Calculating kmap and kgmap Calculating kmap and kgmap
Progress kmap: ########################### Progress kmap: ###########################
Progress kgmap: ######################################## Progress kgmap: ########################################
kmaps : 1.48s CPU 0.74s WALL ( 1 calls) kmaps : 1.18s CPU 1.31s WALL ( 1 calls)
Symmetries of bravais lattice: 24 Symmetries of bravais lattice: 24
Symmetries of crystal: 24 Symmetries of crystal: 24
@ -440,8 +427,10 @@
Finished mapping k+sign*q onto the fine irreducibe k-mesh Finished mapping k+sign*q onto the fine irreducibe k-mesh
Nr irreducible k-points within the Fermi shell = 9 out of 28 Nr irreducible k-points within the Fermi shell = 9 out of 28
Fermi level (eV) = 0.766449682926803D+01 Progression iq (fine) = 100/ 216
DOS(states/spin/eV/Unit Cell) = 0.913425064342806D+00 Progression iq (fine) = 200/ 216
Fermi level (eV) = 0.766449682934360D+01
DOS(states/spin/eV/Unit Cell) = 0.913425064343650D+00
Electron smearing (eV) = 0.100000000000000D+00 Electron smearing (eV) = 0.100000000000000D+00
Fermi window (eV) = 0.400000000000000D+00 Fermi window (eV) = 0.400000000000000D+00
@ -476,13 +465,13 @@
Finish reading .ephmat files Finish reading .ephmat files
lambda_max = 5.1641610 lambda_k_max = 1.5104910 lambda_max = 5.1641613 lambda_k_max = 1.5104926
Electron-phonon coupling strength = 0.9394450 Electron-phonon coupling strength = 0.9394495
Estimated Allen-Dynes Tc = 31.8408371 K for muc = 0.16000 Estimated Allen-Dynes Tc = 31.8410329 K for muc = 0.16000
Estimated BCS superconducting gap = 0.0048291 eV Estimated BCS superconducting gap = 0.0048292 eV
temp( 1) = 25.0000 K temp( 1) = 25.0000 K
@ -493,50 +482,53 @@
Size of allocated memory per pool : ~= 0.0018 Gb Size of allocated memory per pool : ~= 0.0018 Gb
iter = 1 relerr = 2.2930166992E+00 abserr = 4.3876606741E-03 Znormi(1) = 1.9047034192E+00 Deltai(1) = 5.9286905441E-03 iter = 1 relerr = 2.2930159796E+00 abserr = 4.3876865010E-03 Znormi(1) = 1.9047075124E+00 Deltai(1) = 5.9287317150E-03
iter = 2 relerr = 1.0426936635E-01 abserr = 2.0881458225E-04 Znormi(1) = 1.8997371645E+00 Deltai(1) = 6.6383095870E-03 iter = 2 relerr = 1.0426937527E-01 abserr = 2.0881582310E-04 Znormi(1) = 1.8997411516E+00 Deltai(1) = 6.6383544884E-03
iter = 3 relerr = 1.0847675558E-01 abserr = 2.3833070675E-04 Znormi(1) = 1.8928859422E+00 Deltai(1) = 7.5165219462E-03 iter = 3 relerr = 1.0847650709E-01 abserr = 2.3833142878E-04 Znormi(1) = 1.8928897993E+00 Deltai(1) = 7.5165696336E-03
iter = 4 relerr = 5.3008502784E-02 abserr = 1.2296075124E-04 Znormi(1) = 1.8896247735E+00 Deltai(1) = 7.9285001030E-03 iter = 4 relerr = 5.3008148337E-02 abserr = 1.2296053698E-04 Znormi(1) = 1.8896285852E+00 Deltai(1) = 7.9285474521E-03
iter = 5 relerr = 1.1105697028E-01 abserr = 2.8979631749E-04 Znormi(1) = 1.8818198985E+00 Deltai(1) = 8.8499137287E-03 iter = 5 relerr = 1.1105583431E-01 abserr = 2.8979441570E-04 Znormi(1) = 1.8818236519E+00 Deltai(1) = 8.8499555962E-03
iter = 6 relerr = 4.4415827164E-02 abserr = 1.2128744503E-04 Znormi(1) = 1.8785311371E+00 Deltai(1) = 9.2089235239E-03 iter = 6 relerr = 4.4414340479E-02 abserr = 1.2128364127E-04 Znormi(1) = 1.8785349391E+00 Deltai(1) = 9.2089540331E-03
iter = 7 relerr = 3.8365788996E-03 abserr = 1.0439191441E-05 Znormi(1) = 1.8790228651E+00 Deltai(1) = 9.1708969280E-03 iter = 7 relerr = 3.8342569694E-03 abserr = 1.0432922076E-05 Znormi(1) = 1.8790265050E+00 Deltai(1) = 9.1709477996E-03
Convergence was reached in nsiter = 7 Convergence was reached in nsiter = 7
iaxis_imag : 0.18s CPU 0.09s WALL ( 1 calls) iaxis_imag : 0.13s CPU 0.16s WALL ( 1 calls)
Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
Cutoff frequency wscut = 0.5000 Cutoff frequency wscut = 0.5000
pade = 34 error = 1.3017710537E+00 Re[Znorm(1)] = 1.7370931916E+00 Re[Delta(1)] = 8.4966840036E-03 pade = 34 error = 1.3017706753E+00 Re[Znorm(1)] = 1.7370447987E+00 Re[Delta(1)] = 8.4967232902E-03
raxis_pade : 0.04s CPU 0.04s WALL ( 1 calls)
raxis_pade : 0.06s CPU 0.03s WALL ( 1 calls) itemp = 1 total cpu time : 0.20 secs
itemp = 1 total cpu time : 0.12 secs
Unfolding on the coarse grid Unfolding on the coarse grid
elphon_wrap : 123.80s CPU 62.23s WALL ( 1 calls) elphon_wrap : 81.63s CPU 87.22s WALL ( 1 calls)
INITIALIZATION: INITIALIZATION:
set_drhoc : 1.13s CPU 0.57s WALL ( 28 calls) set_drhoc : 0.80s CPU 0.80s WALL ( 28 calls)
init_vloc : 0.12s CPU 0.06s WALL ( 29 calls) init_vloc : 0.08s CPU 0.08s WALL ( 29 calls)
init_us_1 : 0.42s CPU 0.21s WALL ( 29 calls) init_us_1 : 0.30s CPU 0.30s WALL ( 29 calls)
Electron-Phonon interpolation Electron-Phonon interpolation
ephwann : 1.52s CPU 0.77s WALL ( 1 calls) ephwann : 1.03s CPU 1.42s WALL ( 1 calls)
ep-interp : 1.18s CPU 0.59s WALL ( 216 calls) ep-interp : 0.77s CPU 0.97s WALL ( 216 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls) Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 243 calls) ep: step 1 : 0.01s CPU 0.01s WALL ( 243 calls)
ep: step 2 : 0.11s CPU 0.05s WALL ( 243 calls) ep: step 2 : 0.09s CPU 0.24s WALL ( 243 calls)
DynW2B : 0.02s CPU 0.01s WALL ( 216 calls) DynW2B : 0.01s CPU 0.02s WALL ( 216 calls)
HamW2B : 0.50s CPU 0.24s WALL ( 12152 calls) HamW2B : 0.27s CPU 0.29s WALL ( 12152 calls)
ephW2Bp : 0.25s CPU 0.13s WALL ( 216 calls) ephW2Bp : 0.16s CPU 0.19s WALL ( 216 calls)
ELIASHBERG : 1.37s CPU 0.68s WALL ( 1 calls) ELIASHBERG : 0.94s CPU 1.00s WALL ( 1 calls)
Total program execution Total program execution
EPW : 2m20.36s CPU 1m10.54s WALL EPW : 1m33.32s CPU 1m39.55s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)

104
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@ -23,10 +23,11 @@
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, http://arxiv.org/abs/1604.03525 S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.4.0.0 (svn rev. 12601) starts on 23Jul2016 at 15:43:49 Program EPW v.4.1.0 starts on 5Feb2017 at 21: 3:31
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -35,19 +36,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Reading data from directory: Reading data from directory:
./MgB2.save ./MgB2.save
@ -156,9 +145,9 @@
Generated by new atomic code, or converted to UPF format Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with: Using radial grid of 157 points, 1 beta functions with:
l(1) = 0 l(1) = 0
EPW : 0.27s CPU 0.13s WALL EPW : 0.20s CPU 0.29s WALL
EPW : 0.40s CPU 0.20s WALL EPW : 0.30s CPU 0.39s WALL
No wavefunction gauge setting applied No wavefunction gauge setting applied
------------------------------------------------------------------- -------------------------------------------------------------------
@ -187,7 +176,6 @@
- All neighbours are found - All neighbours are found
AMN AMN
k points = 27 in 1 pools
1 of 27 on ionode 1 of 27 on ionode
2 of 27 on ionode 2 of 27 on ionode
3 of 27 on ionode 3 of 27 on ionode
@ -219,7 +207,6 @@
AMN calculated AMN calculated
MMN MMN
k points = 27 in 1 pools
1 of 27 on ionode 1 of 27 on ionode
2 of 27 on ionode 2 of 27 on ionode
3 of 27 on ionode 3 of 27 on ionode
@ -260,7 +247,7 @@
( 0.25000 0.43301 0.66488) : 1.07401 ( 0.25000 0.43301 0.66488) : 1.07401
------------------------------------------------------------------- -------------------------------------------------------------------
WANNIER : 13.51s CPU 6.77s WALL ( 1 calls) WANNIER : 9.40s CPU 9.57s WALL ( 1 calls)
------------------------------------------------------------------- -------------------------------------------------------------------
Dipole matrix elements calculated Dipole matrix elements calculated
@ -269,7 +256,7 @@
Calculating kmap and kgmap Calculating kmap and kgmap
Progress kmap: ########################### Progress kmap: ###########################
Progress kgmap: ######################################## Progress kgmap: ########################################
kmaps : 1.48s CPU 0.75s WALL ( 1 calls) kmaps : 1.19s CPU 1.33s WALL ( 1 calls)
Symmetries of bravais lattice: 24 Symmetries of bravais lattice: 24
Symmetries of crystal: 24 Symmetries of crystal: 24
@ -440,8 +427,10 @@
Finished mapping k+sign*q onto the fine irreducibe k-mesh Finished mapping k+sign*q onto the fine irreducibe k-mesh
Nr irreducible k-points within the Fermi shell = 9 out of 28 Nr irreducible k-points within the Fermi shell = 9 out of 28
Fermi level (eV) = 0.766449682926803D+01 Progression iq (fine) = 100/ 216
DOS(states/spin/eV/Unit Cell) = 0.913425064342806D+00 Progression iq (fine) = 200/ 216
Fermi level (eV) = 0.766449682934360D+01
DOS(states/spin/eV/Unit Cell) = 0.913425064343650D+00
Electron smearing (eV) = 0.100000000000000D+00 Electron smearing (eV) = 0.100000000000000D+00
Fermi window (eV) = 0.400000000000000D+00 Fermi window (eV) = 0.400000000000000D+00
@ -476,13 +465,13 @@
Finish reading .ephmat files Finish reading .ephmat files
lambda_max = 5.1641610 lambda_k_max = 1.5104910 lambda_max = 5.1641613 lambda_k_max = 1.5104926
Electron-phonon coupling strength = 0.9394450 Electron-phonon coupling strength = 0.9394495
Estimated Allen-Dynes Tc = 31.8408371 K for muc = 0.16000 Estimated Allen-Dynes Tc = 31.8410329 K for muc = 0.16000
Estimated BCS superconducting gap = 0.0048291 eV Estimated BCS superconducting gap = 0.0048292 eV
temp( 1) = 25.00000 K temp( 1) = 25.00000 K
@ -490,62 +479,65 @@
Total number of frequency points nsiw ( 1 ) = 37 Total number of frequency points nsiw ( 1 ) = 37
iter = 1 error = 2.5777262218E+00 Znormi(1) = 1.9047390238E+00 Deltai(1) = 5.2105160593E-03 iter = 1 error = 2.5777261586E+00 Znormi(1) = 1.9047431181E+00 Deltai(1) = 5.2105547442E-03
iter = 2 error = 8.1440303800E-02 Znormi(1) = 1.9043744662E+00 Deltai(1) = 5.3982689096E-03 iter = 2 error = 8.1440610600E-02 Znormi(1) = 1.9043785264E+00 Deltai(1) = 5.3983112830E-03
iter = 3 error = 4.8503725440E-02 Znormi(1) = 1.9032744072E+00 Deltai(1) = 5.5989820560E-03 iter = 3 error = 4.8504025044E-02 Znormi(1) = 1.9032784204E+00 Deltai(1) = 5.5990283667E-03
iter = 4 error = 2.3641573452E-02 Znormi(1) = 1.9021961707E+00 Deltai(1) = 5.7525995484E-03 iter = 4 error = 2.3641811336E-02 Znormi(1) = 1.9022001467E+00 Deltai(1) = 5.7526485283E-03
iter = 5 error = 2.3892043876E-02 Znormi(1) = 1.9012710126E+00 Deltai(1) = 5.8895125697E-03 iter = 5 error = 2.3892496989E-02 Znormi(1) = 1.9012749472E+00 Deltai(1) = 5.8895652685E-03
iter = 6 error = 5.0649879543E-02 Znormi(1) = 1.8991861243E+00 Deltai(1) = 6.1889205150E-03 iter = 6 error = 5.0649395182E-02 Znormi(1) = 1.8991900271E+00 Deltai(1) = 6.1889725879E-03
iter = 7 error = 2.3167741541E-03 Znormi(1) = 1.8993034526E+00 Deltai(1) = 6.1734104732E-03 iter = 7 error = 2.3168641426E-03 Znormi(1) = 1.8993073621E+00 Deltai(1) = 6.1734618936E-03
Convergence was reached in nsiter = 7 Convergence was reached in nsiter = 7
iaxis_imag : 0.00s CPU 0.00s WALL ( 1 calls) iaxis_imag : 0.00s CPU 0.03s WALL ( 1 calls)
Pade approximant of isotropic Eliashberg equations from imaginary-axis to real-axis Pade approximant of isotropic Eliashberg equations from imaginary-axis to real-axis
pade = 30 error = 1.3159099989E+00 Re[Znorm(1)] = 1.9057210452E+00 Re[Delta(1)] = 6.1714847229E-03 pade = 30 error = 1.3163451306E+00 Re[Znorm(1)] = 1.9057351711E+00 Re[Delta(1)] = 6.2111741769E-03
raxis_pade : 0.02s CPU 0.01s WALL ( 1 calls) raxis_pade : 0.01s CPU 0.02s WALL ( 1 calls)
Analytic continuation of isotropic Eliashberg equations from imaginary-axis to real-axis Analytic continuation of isotropic Eliashberg equations from imaginary-axis to real-axis
Total number of frequency points nsw = 2000 Total number of frequency points nsw = 2000
iter = 1 error = 9.9194670785E-02 Re[Znorm(1)] = 1.9046118656E+00 Re[Delta(1)] = 6.2188290595E-03 iter = 1 error = 1.0206885260E-01 Re[Znorm(1)] = 1.9046186706E+00 Re[Delta(1)] = 6.2188784050E-03
iter = 2 error = 1.7426615685E-02 Re[Znorm(1)] = 1.9046147019E+00 Re[Delta(1)] = 6.2188200447E-03 iter = 2 error = 1.7124013106E-02 Re[Znorm(1)] = 1.9046203624E+00 Re[Delta(1)] = 6.2188669100E-03
iter = 3 error = 1.0146856391E-02 Re[Znorm(1)] = 1.9046158297E+00 Re[Delta(1)] = 6.2188164954E-03 iter = 3 error = 8.0347324647E-03 Re[Znorm(1)] = 1.9046199400E+00 Re[Delta(1)] = 6.2188676515E-03
iter = 4 error = 4.3428256933E-03 Re[Znorm(1)] = 1.9046158670E+00 Re[Delta(1)] = 6.2188163781E-03 Convergence was reached in nsiter = 3
Convergence was reached in nsiter = 4
raxis_acon : 4.92s CPU 2.48s WALL ( 1 calls) raxis_acon : 2.67s CPU 2.67s WALL ( 1 calls)
itemp = 1 total cpu time : 2.5 secs itemp = 1 total cpu time : 2.7 secs
Unfolding on the coarse grid Unfolding on the coarse grid
elphon_wrap : 124.98s CPU 62.85s WALL ( 1 calls) elphon_wrap : 81.22s CPU 86.94s WALL ( 1 calls)
INITIALIZATION: INITIALIZATION:
set_drhoc : 1.14s CPU 0.57s WALL ( 28 calls) set_drhoc : 0.80s CPU 0.80s WALL ( 28 calls)
init_vloc : 0.12s CPU 0.06s WALL ( 29 calls) init_vloc : 0.08s CPU 0.08s WALL ( 29 calls)
init_us_1 : 0.42s CPU 0.21s WALL ( 29 calls) init_us_1 : 0.29s CPU 0.29s WALL ( 29 calls)
Electron-Phonon interpolation Electron-Phonon interpolation
ephwann : 1.57s CPU 0.80s WALL ( 1 calls) ephwann : 1.04s CPU 1.45s WALL ( 1 calls)
ep-interp : 1.24s CPU 0.62s WALL ( 216 calls) ep-interp : 0.78s CPU 0.98s WALL ( 216 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls) Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 243 calls) ep: step 1 : 0.01s CPU 0.01s WALL ( 243 calls)
ep: step 2 : 0.11s CPU 0.05s WALL ( 243 calls) ep: step 2 : 0.09s CPU 0.24s WALL ( 243 calls)
DynW2B : 0.03s CPU 0.01s WALL ( 216 calls) DynW2B : 0.01s CPU 0.02s WALL ( 216 calls)
HamW2B : 0.50s CPU 0.25s WALL ( 12152 calls) HamW2B : 0.28s CPU 0.28s WALL ( 12152 calls)
ephW2Bp : 0.29s CPU 0.15s WALL ( 216 calls) ephW2Bp : 0.16s CPU 0.19s WALL ( 216 calls)
ELIASHBERG : 6.12s CPU 3.08s WALL ( 1 calls) ELIASHBERG : 3.45s CPU 3.57s WALL ( 1 calls)
Total program execution Total program execution
EPW : 2m26.58s CPU 1m13.71s WALL EPW : 1m35.42s CPU 1m41.94s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)

70
test-suite/epw_super/benchmark.out.SVN.inp=nscf_epw.in.args=1
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 16:14: 5 Program PWSCF v.6.0 starts on 5Feb2017 at 21: 3:28
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -33,10 +21,6 @@
./MgB2.save/ ./MgB2.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -133,16 +117,7 @@
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 2.61MB
Kohn-Sham Wavefunctions 0.10 Mb ( 843, 8)
NL pseudopotentials 0.08 Mb ( 843, 6)
Each V/rho on FFT grid 0.24 Mb ( 15552)
Each G-vector array 0.05 Mb ( 6657)
G-vector shells 0.00 Mb ( 372)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.41 Mb ( 843, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
The potential is recalculated from file : The potential is recalculated from file :
./MgB2.save/charge-density.dat ./MgB2.save/charge-density.dat
@ -154,7 +129,7 @@
ethr = 1.25E-11, avg # of iterations = 24.7 ethr = 1.25E-11, avg # of iterations = 24.7
total cpu time spent up to now is 7.5 secs total cpu time spent up to now is 2.6 secs
End of band structure calculation End of band structure calculation
@ -270,44 +245,45 @@
Writing output data file MgB2.save Writing output data file MgB2.save
init_run : 0.21s CPU 0.15s WALL ( 1 calls) init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 14.56s CPU 7.33s WALL ( 1 calls) electrons : 2.44s CPU 2.49s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 14.56s CPU 7.33s WALL ( 1 calls) c_bands : 2.44s CPU 2.49s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 27 calls) init_us_2 : 0.00s CPU 0.01s WALL ( 27 calls)
cegterg : 13.21s CPU 6.65s WALL ( 45 calls) cegterg : 2.22s CPU 2.24s WALL ( 45 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 12.86s CPU 6.48s WALL ( 738 calls) h_psi : 1.76s CPU 1.78s WALL ( 738 calls)
g_psi : 0.14s CPU 0.07s WALL ( 666 calls) g_psi : 0.02s CPU 0.02s WALL ( 666 calls)
cdiaghg : 0.26s CPU 0.13s WALL ( 693 calls) cdiaghg : 0.12s CPU 0.13s WALL ( 693 calls)
Called by h_psi: Called by h_psi:
add_vuspsi : 0.08s CPU 0.04s WALL ( 738 calls) h_psi:pot : 1.75s CPU 1.77s WALL ( 738 calls)
h_psi:calbec : 0.03s CPU 0.03s WALL ( 738 calls)
vloc_psi : 1.68s CPU 1.69s WALL ( 738 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 738 calls)
General routines General routines
calbec : 0.10s CPU 0.04s WALL ( 738 calls) calbec : 0.03s CPU 0.03s WALL ( 738 calls)
fft : 0.01s CPU 0.01s WALL ( 4 calls) fft : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 11.82s CPU 5.93s WALL ( 6942 calls) fftw : 1.56s CPU 1.53s WALL ( 6942 calls)
davcio : 0.00s CPU 0.00s WALL ( 27 calls) davcio : 0.00s CPU 0.00s WALL ( 27 calls)
Parallel routines
fft_scatter : 0.36s CPU 0.21s WALL ( 6946 calls)
PWSCF : 15.00s CPU 7.61s WALL PWSCF : 2.55s CPU 2.68s WALL
This run was terminated on: 16:14:13 21Jun2016 This run was terminated on: 21: 3:31 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 15:48:44 Program PWSCF v.6.0 starts on 5Feb2017 at 20:54:47
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -29,10 +17,6 @@
Max number of k-points (npk) = 40000 Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -480,26 +464,16 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 7.31MB
Kohn-Sham Wavefunctions 0.10 Mb ( 848, 8)
NL pseudopotentials 0.08 Mb ( 848, 6)
Each V/rho on FFT grid 0.24 Mb ( 15552)
Each G-vector array 0.05 Mb ( 6657)
G-vector shells 0.00 Mb ( 372)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.41 Mb ( 848, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
Arrays for rho mixing 1.90 Mb ( 15552, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.99827, renormalised to 8.00000 starting charge 7.99827, renormalised to 8.00000
Starting wfc are 12 randomized atomic wfcs Starting wfc are 12 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 9.2 Mb per-process dynamical memory: 6.5 Mb
Self-consistent Calculation Self-consistent Calculation
@ -507,7 +481,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.4 ethr = 1.00E-02, avg # of iterations = 3.4
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 0.9 secs
total energy = -13.47927560 Ry total energy = -13.47927560 Ry
Harris-Foulkes estimate = -13.70766325 Ry Harris-Foulkes estimate = -13.70766325 Ry
@ -517,7 +491,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.15E-03, avg # of iterations = 2.5 ethr = 4.15E-03, avg # of iterations = 2.5
total cpu time spent up to now is 2.3 secs total cpu time spent up to now is 1.3 secs
total energy = -13.56014045 Ry total energy = -13.56014045 Ry
Harris-Foulkes estimate = -13.59287005 Ry Harris-Foulkes estimate = -13.59287005 Ry
@ -527,7 +501,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.34E-04, avg # of iterations = 1.8 ethr = 7.34E-04, avg # of iterations = 1.8
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 1.7 secs
total energy = -13.57490748 Ry total energy = -13.57490748 Ry
Harris-Foulkes estimate = -13.57532223 Ry Harris-Foulkes estimate = -13.57532223 Ry
@ -537,7 +511,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.23E-05, avg # of iterations = 3.0 ethr = 1.23E-05, avg # of iterations = 3.0
total cpu time spent up to now is 3.9 secs total cpu time spent up to now is 2.1 secs
total energy = -13.57513993 Ry total energy = -13.57513993 Ry
Harris-Foulkes estimate = -13.57514071 Ry Harris-Foulkes estimate = -13.57514071 Ry
@ -547,7 +521,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.46E-07, avg # of iterations = 1.7 ethr = 2.46E-07, avg # of iterations = 1.7
total cpu time spent up to now is 4.6 secs total cpu time spent up to now is 2.5 secs
total energy = -13.57514160 Ry total energy = -13.57514160 Ry
Harris-Foulkes estimate = -13.57514240 Ry Harris-Foulkes estimate = -13.57514240 Ry
@ -557,7 +531,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.77E-08, avg # of iterations = 1.9 ethr = 1.77E-08, avg # of iterations = 1.9
total cpu time spent up to now is 5.3 secs total cpu time spent up to now is 2.8 secs
total energy = -13.57514192 Ry total energy = -13.57514192 Ry
Harris-Foulkes estimate = -13.57514193 Ry Harris-Foulkes estimate = -13.57514193 Ry
@ -567,7 +541,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.48E-10, avg # of iterations = 2.0 ethr = 2.48E-10, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs total cpu time spent up to now is 3.2 secs
total energy = -13.57514192 Ry total energy = -13.57514192 Ry
Harris-Foulkes estimate = -13.57514192 Ry Harris-Foulkes estimate = -13.57514192 Ry
@ -577,7 +551,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.88E-11, avg # of iterations = 1.9 ethr = 3.88E-11, avg # of iterations = 1.9
total cpu time spent up to now is 6.8 secs total cpu time spent up to now is 3.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -793,25 +767,25 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
convergence has been achieved in 8 iterations convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
The non-local contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
The non-local contrib. to forces
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
The ionic contribution to forces The ionic contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000001 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000001 -0.00000000 0.00000000
atom 3 type 2 force = -0.00000001 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000001 0.00000000 -0.00000000
The local contribution to forces The local contribution to forces
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
The core correction contribution to forces The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces The Hubbard contrib. to forces
@ -820,22 +794,22 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces The SCF correction term to forces
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000 Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -102.55 total stress (Ry/bohr**3) (kbar) P= -102.55
-0.00073484 0.00000000 0.00000000 -108.10 0.00 0.00 -0.00073484 0.00000000 0.00000000 -108.10 0.00 0.00
0.00000000 -0.00073484 -0.00000000 0.00 -108.10 -0.00 0.00000000 -0.00073484 0.00000000 0.00 -108.10 0.00
0.00000000 0.00000000 -0.00062171 0.00 0.00 -91.46 0.00000000 0.00000000 -0.00062171 0.00 0.00 -91.46
kinetic stress (kbar) 4562.21 -0.00 0.00 kinetic stress (kbar) 4562.21 0.00 -0.00
-0.00 4562.21 -0.00 0.00 4562.21 0.00
0.00 -0.00 4267.61 -0.00 0.00 4267.61
local stress (kbar) -3681.17 -0.00 -0.00 local stress (kbar) -3681.17 -0.00 -0.00
-0.00 -3681.17 0.00 -0.00 -3681.17 0.00
@ -846,16 +820,16 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
0.00 0.00 1468.83 0.00 0.00 1468.83
hartree stress (kbar) 1167.25 -0.00 -0.00 hartree stress (kbar) 1167.25 -0.00 -0.00
-0.00 1167.25 -0.00 -0.00 1167.25 0.00
-0.00 -0.00 -870.24 -0.00 0.00 -870.24
exc-cor stress (kbar) -948.52 0.00 0.00 exc-cor stress (kbar) -948.52 0.00 0.00
0.00 -948.52 0.00 0.00 -948.52 0.00
0.00 0.00 -948.52 0.00 0.00 -948.52
corecor stress (kbar) -340.77 0.00 0.00 corecor stress (kbar) -340.77 -0.00 0.00
0.00 -340.77 -0.00 -0.00 -340.77 0.00
0.00 -0.00 -347.85 0.00 0.00 -347.85
ewald stress (kbar) -2378.99 0.00 0.00 ewald stress (kbar) -2378.99 0.00 0.00
0.00 -2378.99 0.00 0.00 -2378.99 0.00
@ -885,54 +859,55 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Writing output data file MgB2.save Writing output data file MgB2.save
init_run : 0.92s CPU 0.46s WALL ( 1 calls) init_run : 0.26s CPU 0.27s WALL ( 1 calls)
electrons : 12.66s CPU 6.34s WALL ( 1 calls) electrons : 3.13s CPU 3.19s WALL ( 1 calls)
forces : 0.07s CPU 0.04s WALL ( 1 calls) forces : 0.03s CPU 0.03s WALL ( 1 calls)
stress : 0.32s CPU 0.16s WALL ( 1 calls) stress : 0.14s CPU 0.14s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.82s CPU 0.41s WALL ( 1 calls) wfcinit : 0.21s CPU 0.22s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 28 calls)
wfcinit:wfcr : 0.17s CPU 0.18s WALL ( 28 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 10.41s CPU 5.21s WALL ( 8 calls) c_bands : 2.63s CPU 2.67s WALL ( 8 calls)
sum_band : 2.17s CPU 1.09s WALL ( 8 calls) sum_band : 0.47s CPU 0.48s WALL ( 8 calls)
v_of_rho : 0.04s CPU 0.02s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls)
mix_rho : 0.03s CPU 0.01s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.29s CPU 0.15s WALL ( 532 calls) init_us_2 : 0.11s CPU 0.11s WALL ( 532 calls)
cegterg : 10.20s CPU 5.11s WALL ( 224 calls) cegterg : 2.56s CPU 2.60s WALL ( 224 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 10.09s CPU 5.05s WALL ( 756 calls) h_psi : 2.23s CPU 2.26s WALL ( 756 calls)
g_psi : 0.10s CPU 0.05s WALL ( 504 calls) g_psi : 0.02s CPU 0.02s WALL ( 504 calls)
cdiaghg : 0.13s CPU 0.07s WALL ( 728 calls) cdiaghg : 0.08s CPU 0.09s WALL ( 728 calls)
cegterg:over : 0.22s CPU 0.11s WALL ( 504 calls) cegterg:over : 0.14s CPU 0.14s WALL ( 504 calls)
cegterg:upda : 0.13s CPU 0.07s WALL ( 504 calls) cegterg:upda : 0.11s CPU 0.11s WALL ( 504 calls)
cegterg:last : 0.08s CPU 0.04s WALL ( 224 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 224 calls)
Called by h_psi: Called by h_psi:
h_psi:vloc : 9.93s CPU 4.97s WALL ( 756 calls) h_psi:pot : 2.22s CPU 2.25s WALL ( 756 calls)
h_psi:vnl : 0.14s CPU 0.07s WALL ( 756 calls) h_psi:calbec : 0.05s CPU 0.04s WALL ( 756 calls)
add_vuspsi : 0.07s CPU 0.03s WALL ( 756 calls) vloc_psi : 2.12s CPU 2.15s WALL ( 756 calls)
add_vuspsi : 0.05s CPU 0.05s WALL ( 756 calls)
General routines General routines
calbec : 0.09s CPU 0.04s WALL ( 896 calls) calbec : 0.06s CPU 0.05s WALL ( 896 calls)
fft : 0.07s CPU 0.03s WALL ( 43 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls)
fftw : 10.92s CPU 5.46s WALL ( 11334 calls) fftw : 2.27s CPU 2.27s WALL ( 11334 calls)
Parallel routines
fft_scatter : 0.44s CPU 0.22s WALL ( 11377 calls)
PWSCF : 14.24s CPU 7.15s WALL
This run was terminated on: 15:48:51 21Jun2016 PWSCF : 3.63s CPU 3.97s WALL
This run was terminated on: 20:54:51 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

143
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 16:14: 3 Program PWSCF v.6.0 starts on 5Feb2017 at 21: 3:27
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -29,10 +17,6 @@
Max number of k-points (npk) = 40000 Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -436,26 +420,16 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 5.07MB
Kohn-Sham Wavefunctions 0.10 Mb ( 843, 8)
NL pseudopotentials 0.08 Mb ( 843, 6)
Each V/rho on FFT grid 0.24 Mb ( 15552)
Each G-vector array 0.05 Mb ( 6657)
G-vector shells 0.00 Mb ( 372)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.41 Mb ( 843, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
Arrays for rho mixing 1.90 Mb ( 15552, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.99827, renormalised to 8.00000 starting charge 7.99827, renormalised to 8.00000
Starting wfc are 12 randomized atomic wfcs Starting wfc are 12 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 6.8 Mb per-process dynamical memory: 4.0 Mb
Self-consistent Calculation Self-consistent Calculation
@ -463,7 +437,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.8 ethr = 1.00E-02, avg # of iterations = 3.8
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.3 secs
total energy = -13.47130312 Ry total energy = -13.47130312 Ry
Harris-Foulkes estimate = -13.69290532 Ry Harris-Foulkes estimate = -13.69290532 Ry
@ -473,7 +447,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.04E-03, avg # of iterations = 2.7 ethr = 4.04E-03, avg # of iterations = 2.7
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 0.3 secs
total energy = -13.55866448 Ry total energy = -13.55866448 Ry
Harris-Foulkes estimate = -13.57564536 Ry Harris-Foulkes estimate = -13.57564536 Ry
@ -483,7 +457,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.74E-04, avg # of iterations = 1.8 ethr = 3.74E-04, avg # of iterations = 1.8
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 0.4 secs
total energy = -13.56425396 Ry total energy = -13.56425396 Ry
Harris-Foulkes estimate = -13.56427486 Ry Harris-Foulkes estimate = -13.56427486 Ry
@ -493,7 +467,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.27E-06, avg # of iterations = 3.5 ethr = 3.27E-06, avg # of iterations = 3.5
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 0.5 secs
total energy = -13.56430557 Ry total energy = -13.56430557 Ry
Harris-Foulkes estimate = -13.56430566 Ry Harris-Foulkes estimate = -13.56430566 Ry
@ -503,7 +477,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 2.0 ethr = 3.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 0.6 secs
total energy = -13.56430604 Ry total energy = -13.56430604 Ry
Harris-Foulkes estimate = -13.56430604 Ry Harris-Foulkes estimate = -13.56430604 Ry
@ -513,7 +487,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.20E-10, avg # of iterations = 2.0 ethr = 6.20E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 0.7 secs
total energy = -13.56430605 Ry total energy = -13.56430605 Ry
Harris-Foulkes estimate = -13.56430605 Ry Harris-Foulkes estimate = -13.56430605 Ry
@ -523,7 +497,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.60E-11, avg # of iterations = 2.0 ethr = 2.60E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs total cpu time spent up to now is 0.8 secs
End of self-consistent calculation End of self-consistent calculation
@ -585,15 +559,15 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
convergence has been achieved in 7 iterations convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000
The non-local contrib. to forces
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000
The non-local contrib. to forces
atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
The ionic contribution to forces The ionic contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000001 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000001 -0.00000000 0.00000000
@ -603,7 +577,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
The core correction contribution to forces The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces The Hubbard contrib. to forces
@ -618,7 +592,7 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Total force = 0.000000 Total SCF correction = 0.000000 Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -113.86 total stress (Ry/bohr**3) (kbar) P= -113.86
-0.00090103 0.00000000 0.00000000 -132.55 0.00 0.00 -0.00090103 0.00000000 0.00000000 -132.55 0.00 0.00
@ -626,19 +600,19 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
0.00000000 0.00000000 -0.00052004 0.00 0.00 -76.50 0.00000000 0.00000000 -0.00052004 0.00 0.00 -76.50
kinetic stress (kbar) 4595.53 -0.00 0.00 kinetic stress (kbar) 4595.53 -0.00 0.00
-0.00 4595.53 -0.00 -0.00 4595.53 0.00
0.00 -0.00 4364.16 0.00 0.00 4364.16
local stress (kbar) -3693.36 -0.00 -0.00 local stress (kbar) -3693.36 -0.00 -0.00
-0.00 -3693.36 0.00 -0.00 -3693.36 0.00
-0.00 0.00 2386.15 -0.00 0.00 2386.15
nonloc. stress (kbar) 1459.40 0.00 0.00 nonloc. stress (kbar) 1459.40 0.00 0.00
0.00 1459.40 -0.00 0.00 1459.40 0.00
0.00 -0.00 1415.07 0.00 0.00 1415.07
hartree stress (kbar) 1175.52 -0.00 -0.00 hartree stress (kbar) 1175.52 0.00 -0.00
-0.00 1175.52 0.00 0.00 1175.52 0.00
-0.00 0.00 -867.44 -0.00 0.00 -867.44
exc-cor stress (kbar) -950.85 0.00 0.00 exc-cor stress (kbar) -950.85 0.00 0.00
@ -677,54 +651,55 @@ E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
Writing output data file MgB2.save Writing output data file MgB2.save
init_run : 0.48s CPU 0.26s WALL ( 1 calls) init_run : 0.09s CPU 0.09s WALL ( 1 calls)
electrons : 4.43s CPU 2.23s WALL ( 1 calls) electrons : 0.65s CPU 0.66s WALL ( 1 calls)
forces : 0.04s CPU 0.02s WALL ( 1 calls) forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.17s CPU 0.09s WALL ( 1 calls) stress : 0.05s CPU 0.06s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.32s CPU 0.16s WALL ( 1 calls) wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls)
wfcinit:wfcr : 0.04s CPU 0.04s WALL ( 6 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 3.68s CPU 1.85s WALL ( 7 calls) c_bands : 0.53s CPU 0.54s WALL ( 7 calls)
sum_band : 0.66s CPU 0.33s WALL ( 7 calls) sum_band : 0.10s CPU 0.10s WALL ( 7 calls)
v_of_rho : 0.05s CPU 0.03s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls)
v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls)
mix_rho : 0.03s CPU 0.02s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.08s CPU 0.04s WALL ( 102 calls) init_us_2 : 0.02s CPU 0.02s WALL ( 102 calls)
cegterg : 3.62s CPU 1.82s WALL ( 42 calls) cegterg : 0.52s CPU 0.52s WALL ( 42 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 3.60s CPU 1.81s WALL ( 155 calls) h_psi : 0.45s CPU 0.45s WALL ( 155 calls)
g_psi : 0.03s CPU 0.01s WALL ( 107 calls) g_psi : 0.00s CPU 0.00s WALL ( 107 calls)
cdiaghg : 0.04s CPU 0.02s WALL ( 149 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 149 calls)
cegterg:over : 0.09s CPU 0.04s WALL ( 107 calls) cegterg:over : 0.03s CPU 0.03s WALL ( 107 calls)
cegterg:upda : 0.06s CPU 0.03s WALL ( 107 calls) cegterg:upda : 0.02s CPU 0.02s WALL ( 107 calls)
cegterg:last : 0.03s CPU 0.02s WALL ( 42 calls) cegterg:last : 0.01s CPU 0.01s WALL ( 42 calls)
Called by h_psi: Called by h_psi:
h_psi:vloc : 3.54s CPU 1.78s WALL ( 155 calls) h_psi:pot : 0.45s CPU 0.45s WALL ( 155 calls)
h_psi:vnl : 0.06s CPU 0.03s WALL ( 155 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 155 calls)
add_vuspsi : 0.03s CPU 0.01s WALL ( 155 calls) vloc_psi : 0.43s CPU 0.43s WALL ( 155 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 155 calls)
General routines General routines
calbec : 0.03s CPU 0.02s WALL ( 185 calls) calbec : 0.01s CPU 0.01s WALL ( 185 calls)
fft : 0.11s CPU 0.06s WALL ( 39 calls) fft : 0.01s CPU 0.01s WALL ( 39 calls)
fftw : 3.79s CPU 1.90s WALL ( 2240 calls) fftw : 0.46s CPU 0.45s WALL ( 2240 calls)
Parallel routines
fft_scatter : 0.13s CPU 0.07s WALL ( 2279 calls)
PWSCF : 5.24s CPU 2.65s WALL
This run was terminated on: 16:14: 5 21Jun2016 PWSCF : 0.83s CPU 0.96s WALL
This run was terminated on: 21: 3:28 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:12 Program PWSCF v.6.0 starts on 5Feb2017 at 21:14:14
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -34,10 +22,6 @@
file C.UPF: wavefunction(s) 3d renormalized file C.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -134,16 +118,7 @@
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 3.50MB
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
The potential is recalculated from file : The potential is recalculated from file :
./sic.save/charge-density.dat ./sic.save/charge-density.dat
@ -155,7 +130,7 @@
ethr = 1.25E-12, avg # of iterations = 12.6 ethr = 1.25E-12, avg # of iterations = 12.6
total cpu time spent up to now is 3.7 secs total cpu time spent up to now is 2.1 secs
End of band structure calculation End of band structure calculation
@ -271,44 +246,45 @@
Writing output data file sic.save Writing output data file sic.save
init_run : 0.27s CPU 0.14s WALL ( 1 calls) init_run : 0.13s CPU 0.14s WALL ( 1 calls)
electrons : 6.95s CPU 3.49s WALL ( 1 calls) electrons : 1.86s CPU 1.88s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 6.95s CPU 3.49s WALL ( 1 calls) c_bands : 1.86s CPU 1.88s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 27 calls) init_us_2 : 0.01s CPU 0.01s WALL ( 27 calls)
cegterg : 5.45s CPU 2.74s WALL ( 27 calls) cegterg : 1.44s CPU 1.45s WALL ( 27 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 6.46s CPU 3.24s WALL ( 395 calls) h_psi : 1.59s CPU 1.59s WALL ( 395 calls)
g_psi : 0.06s CPU 0.03s WALL ( 341 calls) g_psi : 0.01s CPU 0.01s WALL ( 341 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 368 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 368 calls)
Called by h_psi: Called by h_psi:
add_vuspsi : 0.04s CPU 0.02s WALL ( 395 calls) h_psi:pot : 1.58s CPU 1.59s WALL ( 395 calls)
h_psi:calbec : 0.03s CPU 0.03s WALL ( 395 calls)
vloc_psi : 1.52s CPU 1.52s WALL ( 395 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 395 calls)
General routines General routines
calbec : 0.04s CPU 0.02s WALL ( 395 calls) calbec : 0.03s CPU 0.03s WALL ( 395 calls)
fft : 0.01s CPU 0.00s WALL ( 3 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 5.94s CPU 2.96s WALL ( 3458 calls) fftw : 1.39s CPU 1.39s WALL ( 3458 calls)
davcio : 0.00s CPU 0.00s WALL ( 27 calls) davcio : 0.00s CPU 0.00s WALL ( 27 calls)
Parallel routines
fft_scatter : 0.14s CPU 0.11s WALL ( 3461 calls)
PWSCF : 7.40s CPU 3.71s WALL PWSCF : 2.07s CPU 2.20s WALL
This run was terminated on: 12:43:16 21Jun2016 This run was terminated on: 21:14:16 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

670
test-suite/epw_trev/benchmark.out.SVN.inp=ph.in.args=2
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114
test-suite/epw_trev/benchmark.out.SVN.inp=scf.in.args=1
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:24: 5 Program PWSCF v.6.0 starts on 5Feb2017 at 21: 6:53
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -30,10 +18,6 @@
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
file C.UPF: wavefunction(s) 3d renormalized file C.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -122,26 +106,16 @@
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 7.06MB
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 3.30 Mb ( 27000, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.99947, renormalised to 8.00000 starting charge 7.99947, renormalised to 8.00000
Starting wfc are 13 randomized atomic wfcs Starting wfc are 13 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 9.0 Mb per-process dynamical memory: 6.2 Mb
Self-consistent Calculation Self-consistent Calculation
@ -149,7 +123,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0 ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 0.7 secs
total energy = -19.25222141 Ry total energy = -19.25222141 Ry
Harris-Foulkes estimate = -19.53809509 Ry Harris-Foulkes estimate = -19.53809509 Ry
@ -159,7 +133,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.35E-03, avg # of iterations = 2.0 ethr = 5.35E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 0.9 secs
total energy = -19.36740874 Ry total energy = -19.36740874 Ry
Harris-Foulkes estimate = -19.45280451 Ry Harris-Foulkes estimate = -19.45280451 Ry
@ -169,7 +143,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.02E-03, avg # of iterations = 2.0 ethr = 2.02E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 1.2 secs
total energy = -19.39871428 Ry total energy = -19.39871428 Ry
Harris-Foulkes estimate = -19.39882329 Ry Harris-Foulkes estimate = -19.39882329 Ry
@ -179,7 +153,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.77E-06, avg # of iterations = 2.4 ethr = 9.77E-06, avg # of iterations = 2.4
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 1.4 secs
total energy = -19.39891314 Ry total energy = -19.39891314 Ry
Harris-Foulkes estimate = -19.39893639 Ry Harris-Foulkes estimate = -19.39893639 Ry
@ -189,7 +163,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.98E-07, avg # of iterations = 2.0 ethr = 5.98E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs total cpu time spent up to now is 1.6 secs
total energy = -19.39892200 Ry total energy = -19.39892200 Ry
Harris-Foulkes estimate = -19.39892202 Ry Harris-Foulkes estimate = -19.39892202 Ry
@ -199,7 +173,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 2.2 ethr = 1.91E-09, avg # of iterations = 2.2
total cpu time spent up to now is 3.3 secs total cpu time spent up to now is 1.9 secs
total energy = -19.39892211 Ry total energy = -19.39892211 Ry
Harris-Foulkes estimate = -19.39892211 Ry Harris-Foulkes estimate = -19.39892211 Ry
@ -209,7 +183,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.68E-11, avg # of iterations = 2.2 ethr = 6.68E-11, avg # of iterations = 2.2
total cpu time spent up to now is 3.7 secs total cpu time spent up to now is 2.1 secs
total energy = -19.39892211 Ry total energy = -19.39892211 Ry
Harris-Foulkes estimate = -19.39892211 Ry Harris-Foulkes estimate = -19.39892211 Ry
@ -219,7 +193,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.22E-12, avg # of iterations = 2.1 ethr = 7.22E-12, avg # of iterations = 2.1
total cpu time spent up to now is 4.2 secs total cpu time spent up to now is 2.3 secs
End of self-consistent calculation End of self-consistent calculation
@ -303,7 +277,7 @@
convergence has been achieved in 8 iterations convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
@ -311,58 +285,58 @@
Total force = 0.000000 Total SCF correction = 0.000000 Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -31.23 total stress (Ry/bohr**3) (kbar) P= -31.23
-0.00021230 -0.00000000 -0.00000000 -31.23 -0.00 -0.00 -0.00021230 0.00000000 0.00000000 -31.23 0.00 0.00
-0.00000000 -0.00021230 -0.00000000 -0.00 -31.23 -0.00 0.00000000 -0.00021230 -0.00000000 0.00 -31.23 -0.00
0.00000000 0.00000000 -0.00021230 0.00 0.00 -31.23 0.00000000 -0.00000000 -0.00021230 0.00 -0.00 -31.23
Writing output data file sic.save Writing output data file sic.save
init_run : 1.11s CPU 0.56s WALL ( 1 calls) init_run : 0.37s CPU 0.38s WALL ( 1 calls)
electrons : 7.16s CPU 3.60s WALL ( 1 calls) electrons : 1.90s CPU 1.92s WALL ( 1 calls)
forces : 0.08s CPU 0.04s WALL ( 1 calls) forces : 0.03s CPU 0.03s WALL ( 1 calls)
stress : 0.24s CPU 0.12s WALL ( 1 calls) stress : 0.11s CPU 0.11s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.84s CPU 0.42s WALL ( 1 calls) wfcinit : 0.24s CPU 0.24s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 5.94s CPU 2.98s WALL ( 8 calls) c_bands : 1.57s CPU 1.57s WALL ( 8 calls)
sum_band : 1.11s CPU 0.56s WALL ( 8 calls) sum_band : 0.28s CPU 0.28s WALL ( 8 calls)
v_of_rho : 0.07s CPU 0.04s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.02s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.24s CPU 0.12s WALL ( 304 calls) init_us_2 : 0.09s CPU 0.09s WALL ( 304 calls)
cegterg : 5.74s CPU 2.88s WALL ( 128 calls) cegterg : 1.51s CPU 1.52s WALL ( 128 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 6.26s CPU 3.14s WALL ( 417 calls) h_psi : 1.57s CPU 1.58s WALL ( 417 calls)
g_psi : 0.05s CPU 0.02s WALL ( 273 calls) g_psi : 0.01s CPU 0.01s WALL ( 273 calls)
cdiaghg : 0.02s CPU 0.01s WALL ( 401 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 401 calls)
Called by h_psi: Called by h_psi:
add_vuspsi : 0.04s CPU 0.02s WALL ( 417 calls) h_psi:pot : 1.56s CPU 1.57s WALL ( 417 calls)
h_psi:calbec : 0.03s CPU 0.03s WALL ( 417 calls)
vloc_psi : 1.50s CPU 1.51s WALL ( 417 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 417 calls)
General routines General routines
calbec : 0.05s CPU 0.02s WALL ( 497 calls) calbec : 0.03s CPU 0.03s WALL ( 497 calls)
fft : 0.10s CPU 0.05s WALL ( 40 calls) fft : 0.02s CPU 0.02s WALL ( 40 calls)
fftw : 6.60s CPU 3.29s WALL ( 3980 calls) fftw : 1.55s CPU 1.56s WALL ( 3980 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.17s CPU 0.12s WALL ( 4020 calls)
PWSCF : 8.74s CPU 4.42s WALL
This run was terminated on: 12:24: 9 21Jun2016 PWSCF : 2.46s CPU 2.69s WALL
This run was terminated on: 21: 6:56 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

105
test-suite/epw_trev/benchmark.out.SVN.inp=scf_epw.in.args=1
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@ -1,5 +1,5 @@
Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:11 Program PWSCF v.6.0 starts on 5Feb2017 at 21:14:13
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,19 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
HOST : @host@ Serial multi-threaded version, running on 1 processor cores
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input... Waiting for input...
Reading input from standard input Reading input from standard input
@ -30,10 +18,6 @@
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
file C.UPF: wavefunction(s) 3d renormalized file C.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info G-vector sticks info
-------------------- --------------------
sticks: dense smooth PW G-vecs: dense smooth PW sticks: dense smooth PW G-vecs: dense smooth PW
@ -110,26 +94,16 @@
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions Estimated max dynamical RAM per process > 6.26MB
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 3.30 Mb ( 27000, 8)
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.99947, renormalised to 8.00000 starting charge 7.99947, renormalised to 8.00000
Starting wfc are 13 randomized atomic wfcs Starting wfc are 13 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 8.2 Mb per-process dynamical memory: 5.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -137,7 +111,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0 ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.3 secs
total energy = -19.20611598 Ry total energy = -19.20611598 Ry
Harris-Foulkes estimate = -19.51925456 Ry Harris-Foulkes estimate = -19.51925456 Ry
@ -147,7 +121,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.85E-03, avg # of iterations = 2.0 ethr = 5.85E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.4 secs
total energy = -19.33140500 Ry total energy = -19.33140500 Ry
Harris-Foulkes estimate = -19.41760032 Ry Harris-Foulkes estimate = -19.41760032 Ry
@ -157,7 +131,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.02E-03, avg # of iterations = 2.0 ethr = 2.02E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.4 secs
total energy = -19.36290762 Ry total energy = -19.36290762 Ry
Harris-Foulkes estimate = -19.36304741 Ry Harris-Foulkes estimate = -19.36304741 Ry
@ -167,7 +141,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.19E-05, avg # of iterations = 2.0 ethr = 1.19E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.5 secs
total energy = -19.36305649 Ry total energy = -19.36305649 Ry
Harris-Foulkes estimate = -19.36307220 Ry Harris-Foulkes estimate = -19.36307220 Ry
@ -177,7 +151,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.10E-07, avg # of iterations = 2.0 ethr = 4.10E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.6 secs
total energy = -19.36306433 Ry total energy = -19.36306433 Ry
Harris-Foulkes estimate = -19.36306439 Ry Harris-Foulkes estimate = -19.36306439 Ry
@ -187,7 +161,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.73E-09, avg # of iterations = 2.0 ethr = 4.73E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs total cpu time spent up to now is 0.6 secs
total energy = -19.36306442 Ry total energy = -19.36306442 Ry
Harris-Foulkes estimate = -19.36306442 Ry Harris-Foulkes estimate = -19.36306442 Ry
@ -197,7 +171,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.48E-10, avg # of iterations = 2.0 ethr = 1.48E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 0.7 secs
End of self-consistent calculation End of self-consistent calculation
@ -233,66 +207,67 @@
convergence has been achieved in 7 iterations convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000 Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -17.44 total stress (Ry/bohr**3) (kbar) P= -17.44
-0.00011852 0.00000000 0.00000000 -17.44 0.00 0.00 -0.00011852 -0.00000000 -0.00000000 -17.44 -0.00 -0.00
0.00000000 -0.00011852 -0.00000000 0.00 -17.44 -0.00 -0.00000000 -0.00011852 0.00000000 -0.00 -17.44 0.00
0.00000000 -0.00000000 -0.00011852 0.00 -0.00 -17.44 -0.00000000 -0.00000000 -0.00011852 -0.00 -0.00 -17.44
Writing output data file sic.save Writing output data file sic.save
init_run : 0.47s CPU 0.24s WALL ( 1 calls) init_run : 0.19s CPU 0.19s WALL ( 1 calls)
electrons : 1.60s CPU 0.80s WALL ( 1 calls) electrons : 0.44s CPU 0.44s WALL ( 1 calls)
forces : 0.06s CPU 0.03s WALL ( 1 calls) forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.11s CPU 0.06s WALL ( 1 calls) stress : 0.05s CPU 0.06s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.20s CPU 0.10s WALL ( 1 calls) wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 1.23s CPU 0.61s WALL ( 7 calls) c_bands : 0.32s CPU 0.33s WALL ( 7 calls)
sum_band : 0.28s CPU 0.14s WALL ( 7 calls) sum_band : 0.07s CPU 0.07s WALL ( 7 calls)
v_of_rho : 0.07s CPU 0.03s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls)
mix_rho : 0.03s CPU 0.02s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.05s CPU 0.03s WALL ( 68 calls) init_us_2 : 0.02s CPU 0.02s WALL ( 68 calls)
cegterg : 1.19s CPU 0.59s WALL ( 28 calls) cegterg : 0.31s CPU 0.31s WALL ( 28 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 1.32s CPU 0.66s WALL ( 88 calls) h_psi : 0.33s CPU 0.33s WALL ( 88 calls)
g_psi : 0.01s CPU 0.00s WALL ( 56 calls) g_psi : 0.00s CPU 0.00s WALL ( 56 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 84 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 84 calls)
Called by h_psi: Called by h_psi:
add_vuspsi : 0.01s CPU 0.00s WALL ( 88 calls) h_psi:pot : 0.33s CPU 0.33s WALL ( 88 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 88 calls)
vloc_psi : 0.31s CPU 0.32s WALL ( 88 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 88 calls)
General routines General routines
calbec : 0.01s CPU 0.01s WALL ( 108 calls) calbec : 0.01s CPU 0.01s WALL ( 108 calls)
fft : 0.09s CPU 0.05s WALL ( 36 calls) fft : 0.02s CPU 0.02s WALL ( 36 calls)
fftw : 1.38s CPU 0.69s WALL ( 864 calls) fftw : 0.33s CPU 0.33s WALL ( 864 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 0.06s CPU 0.03s WALL ( 900 calls)
PWSCF : 2.32s CPU 1.16s WALL PWSCF : 0.74s CPU 0.80s WALL
This run was terminated on: 12:43:12 21Jun2016 This run was terminated on: 21:14:13 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

64
test-suite/pw_atom/benchmark.out.SVN.inp=atom-lsda.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:15:55 Program PWSCF v.6.0 starts on 5Feb2017 at 20:16:40
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from atom-lsda.in Reading input from atom-lsda.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -101,7 +101,7 @@
1.0000 0.3333 0.3333 0.3333 0.0000 0.0000 1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 27.69Mb Estimated max dynamical RAM per process > 27.69MB
Generating pointlists ... Generating pointlists ...
new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1 new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1
@ -112,7 +112,7 @@
negative rho (up, down): 5.210E-06 5.210E-06 negative rho (up, down): 5.210E-06 5.210E-06
Starting wfc are 4 randomized atomic wfcs + 2 random wfc Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 18.0 Mb per-process dynamical memory: 18.0 Mb
@ -124,7 +124,7 @@
negative rho (up, down): 5.100E-06 3.581E-06 negative rho (up, down): 5.100E-06 3.581E-06
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.8 secs
total energy = -31.33922025 Ry total energy = -31.33922025 Ry
Harris-Foulkes estimate = -31.29443486 Ry Harris-Foulkes estimate = -31.29443486 Ry
@ -139,7 +139,7 @@
negative rho (up, down): 5.365E-03 8.218E-03 negative rho (up, down): 5.365E-03 8.218E-03
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
total energy = -31.39998947 Ry total energy = -31.39998947 Ry
Harris-Foulkes estimate = -31.33960662 Ry Harris-Foulkes estimate = -31.33960662 Ry
@ -154,7 +154,7 @@
negative rho (up, down): 4.067E-03 5.846E-03 negative rho (up, down): 4.067E-03 5.846E-03
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.2 secs
total energy = -31.40417466 Ry total energy = -31.40417466 Ry
Harris-Foulkes estimate = -31.40393928 Ry Harris-Foulkes estimate = -31.40393928 Ry
@ -169,7 +169,7 @@
negative rho (up, down): 3.134E-03 3.859E-03 negative rho (up, down): 3.134E-03 3.859E-03
total cpu time spent up to now is 1.2 secs total cpu time spent up to now is 1.4 secs
total energy = -31.40453862 Ry total energy = -31.40453862 Ry
Harris-Foulkes estimate = -31.40429094 Ry Harris-Foulkes estimate = -31.40429094 Ry
@ -184,7 +184,7 @@
negative rho (up, down): 2.271E-03 2.501E-03 negative rho (up, down): 2.271E-03 2.501E-03
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.6 secs
total energy = -31.40462010 Ry total energy = -31.40462010 Ry
Harris-Foulkes estimate = -31.40455441 Ry Harris-Foulkes estimate = -31.40455441 Ry
@ -199,7 +199,7 @@
negative rho (up, down): 1.520E-03 1.698E-03 negative rho (up, down): 1.520E-03 1.698E-03
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 1.8 secs
total energy = -31.40464505 Ry total energy = -31.40464505 Ry
Harris-Foulkes estimate = -31.40462256 Ry Harris-Foulkes estimate = -31.40462256 Ry
@ -217,7 +217,7 @@
Magnetic moment per site: Magnetic moment per site:
atom: 1 charge: 5.9925 magn: 1.9992 constr: 0.0000 atom: 1 charge: 5.9925 magn: 1.9992 constr: 0.0000
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 2.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -255,53 +255,53 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.64s CPU 0.49s WALL ( 1 calls) init_run : 0.53s CPU 0.55s WALL ( 1 calls)
electrons : 2.66s CPU 1.04s WALL ( 1 calls) electrons : 1.41s CPU 1.45s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.11s CPU 0.06s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.27s CPU 0.17s WALL ( 7 calls) c_bands : 0.14s CPU 0.14s WALL ( 7 calls)
sum_band : 1.06s CPU 0.38s WALL ( 7 calls) sum_band : 0.54s CPU 0.54s WALL ( 7 calls)
v_of_rho : 0.67s CPU 0.22s WALL ( 8 calls) v_of_rho : 0.39s CPU 0.39s WALL ( 8 calls)
newd : 0.66s CPU 0.17s WALL ( 8 calls) newd : 0.27s CPU 0.28s WALL ( 8 calls)
mix_rho : 0.09s CPU 0.09s WALL ( 7 calls) mix_rho : 0.08s CPU 0.08s WALL ( 7 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.03s CPU 0.01s WALL ( 30 calls) init_us_2 : 0.01s CPU 0.01s WALL ( 30 calls)
regterg : 0.24s CPU 0.16s WALL ( 14 calls) regterg : 0.13s CPU 0.13s WALL ( 14 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls)
addusdens : 0.75s CPU 0.22s WALL ( 7 calls) addusdens : 0.39s CPU 0.40s WALL ( 7 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.23s CPU 0.14s WALL ( 59 calls) h_psi : 0.11s CPU 0.11s WALL ( 59 calls)
s_psi : 0.00s CPU 0.00s WALL ( 59 calls) s_psi : 0.00s CPU 0.00s WALL ( 59 calls)
g_psi : 0.00s CPU 0.00s WALL ( 43 calls) g_psi : 0.00s CPU 0.00s WALL ( 43 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 57 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 57 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.23s CPU 0.14s WALL ( 59 calls) h_psi:pot : 0.11s CPU 0.11s WALL ( 59 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 59 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 59 calls)
vloc_psi : 0.22s CPU 0.13s WALL ( 59 calls) vloc_psi : 0.10s CPU 0.10s WALL ( 59 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 59 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 59 calls)
General routines General routines
calbec : 0.01s CPU 0.01s WALL ( 73 calls) calbec : 0.01s CPU 0.01s WALL ( 73 calls)
fft : 0.46s CPU 0.28s WALL ( 125 calls) fft : 0.30s CPU 0.30s WALL ( 125 calls)
ffts : 0.03s CPU 0.02s WALL ( 30 calls) ffts : 0.02s CPU 0.02s WALL ( 30 calls)
fftw : 0.20s CPU 0.10s WALL ( 300 calls) fftw : 0.09s CPU 0.09s WALL ( 300 calls)
interpolate : 0.14s CPU 0.10s WALL ( 30 calls) interpolate : 0.10s CPU 0.10s WALL ( 30 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 3.37s CPU 1.62s WALL PWSCF : 2.01s CPU 2.16s WALL
This run was terminated on: 19:15:57 2Oct2016 This run was terminated on: 20:16:42 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

90
test-suite/pw_atom/benchmark.out.SVN.inp=atom-occ1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:15:57 Program PWSCF v.6.0 starts on 5Feb2017 at 20:16:42
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from atom-occ1.in Reading input from atom-occ1.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -103,7 +103,7 @@
0.0000 0.8000 0.8000 0.8000 0.8000 0.8000 0.0000 0.8000 0.8000 0.8000 0.8000 0.8000
Estimated max dynamical RAM per process > 92.23Mb Estimated max dynamical RAM per process > 92.23MB
Generating pointlists ... Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
@ -116,7 +116,7 @@
negative rho (up, down): 1.002E-08 3.339E-09 negative rho (up, down): 1.002E-08 3.339E-09
Starting wfc are 6 atomic wfcs Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 90.6 Mb per-process dynamical memory: 90.6 Mb
@ -126,7 +126,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0 ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs total cpu time spent up to now is 5.4 secs
total energy = -85.44514751 Ry total energy = -85.44514751 Ry
Harris-Foulkes estimate = -85.36975490 Ry Harris-Foulkes estimate = -85.36975490 Ry
@ -141,7 +141,7 @@
negative rho (up, down): 6.314E-03 2.690E-02 negative rho (up, down): 6.314E-03 2.690E-02
total cpu time spent up to now is 4.9 secs total cpu time spent up to now is 7.9 secs
total energy = -85.53993243 Ry total energy = -85.53993243 Ry
Harris-Foulkes estimate = -85.44707287 Ry Harris-Foulkes estimate = -85.44707287 Ry
@ -156,7 +156,7 @@
negative rho (up, down): 3.510E-03 2.054E-02 negative rho (up, down): 3.510E-03 2.054E-02
total cpu time spent up to now is 6.3 secs total cpu time spent up to now is 10.3 secs
total energy = -85.54999876 Ry total energy = -85.54999876 Ry
Harris-Foulkes estimate = -85.54707574 Ry Harris-Foulkes estimate = -85.54707574 Ry
@ -171,7 +171,7 @@
negative rho (up, down): 1.462E-03 1.576E-02 negative rho (up, down): 1.462E-03 1.576E-02
total cpu time spent up to now is 7.8 secs total cpu time spent up to now is 12.9 secs
total energy = -85.55288921 Ry total energy = -85.55288921 Ry
Harris-Foulkes estimate = -85.55081710 Ry Harris-Foulkes estimate = -85.55081710 Ry
@ -186,7 +186,7 @@
negative rho (up, down): 5.444E-04 1.108E-02 negative rho (up, down): 5.444E-04 1.108E-02
total cpu time spent up to now is 9.2 secs total cpu time spent up to now is 15.4 secs
total energy = -85.55380239 Ry total energy = -85.55380239 Ry
Harris-Foulkes estimate = -85.55293394 Ry Harris-Foulkes estimate = -85.55293394 Ry
@ -201,7 +201,7 @@
negative rho (up, down): 2.113E-04 7.478E-03 negative rho (up, down): 2.113E-04 7.478E-03
total cpu time spent up to now is 10.7 secs total cpu time spent up to now is 17.9 secs
total energy = -85.55416758 Ry total energy = -85.55416758 Ry
Harris-Foulkes estimate = -85.55382438 Ry Harris-Foulkes estimate = -85.55382438 Ry
@ -216,7 +216,7 @@
negative rho (up, down): 1.083E-04 5.931E-03 negative rho (up, down): 1.083E-04 5.931E-03
total cpu time spent up to now is 12.1 secs total cpu time spent up to now is 20.4 secs
total energy = -85.55514805 Ry total energy = -85.55514805 Ry
Harris-Foulkes estimate = -85.55417346 Ry Harris-Foulkes estimate = -85.55417346 Ry
@ -231,7 +231,7 @@
negative rho (up, down): 1.738E-05 3.885E-03 negative rho (up, down): 1.738E-05 3.885E-03
total cpu time spent up to now is 13.6 secs total cpu time spent up to now is 23.0 secs
total energy = -85.55465918 Ry total energy = -85.55465918 Ry
Harris-Foulkes estimate = -85.55539117 Ry Harris-Foulkes estimate = -85.55539117 Ry
@ -246,7 +246,7 @@
negative rho (up, down): 3.658E-06 2.464E-03 negative rho (up, down): 3.658E-06 2.464E-03
total cpu time spent up to now is 15.1 secs total cpu time spent up to now is 25.6 secs
total energy = -85.55482301 Ry total energy = -85.55482301 Ry
Harris-Foulkes estimate = -85.55481357 Ry Harris-Foulkes estimate = -85.55481357 Ry
@ -261,7 +261,7 @@
negative rho (up, down): 1.027E-06 1.635E-03 negative rho (up, down): 1.027E-06 1.635E-03
total cpu time spent up to now is 16.6 secs total cpu time spent up to now is 28.1 secs
total energy = -85.55492667 Ry total energy = -85.55492667 Ry
Harris-Foulkes estimate = -85.55484707 Ry Harris-Foulkes estimate = -85.55484707 Ry
@ -276,7 +276,7 @@
negative rho (up, down): 2.353E-07 1.076E-03 negative rho (up, down): 2.353E-07 1.076E-03
total cpu time spent up to now is 18.0 secs total cpu time spent up to now is 30.6 secs
total energy = -85.55497947 Ry total energy = -85.55497947 Ry
Harris-Foulkes estimate = -85.55492695 Ry Harris-Foulkes estimate = -85.55492695 Ry
@ -291,7 +291,7 @@
negative rho (up, down): 2.666E-08 6.946E-04 negative rho (up, down): 2.666E-08 6.946E-04
total cpu time spent up to now is 19.5 secs total cpu time spent up to now is 33.2 secs
total energy = -85.55500482 Ry total energy = -85.55500482 Ry
Harris-Foulkes estimate = -85.55498089 Ry Harris-Foulkes estimate = -85.55498089 Ry
@ -306,7 +306,7 @@
negative rho (up, down): 0.000E+00 4.568E-04 negative rho (up, down): 0.000E+00 4.568E-04
total cpu time spent up to now is 21.0 secs total cpu time spent up to now is 35.7 secs
total energy = -85.55501341 Ry total energy = -85.55501341 Ry
Harris-Foulkes estimate = -85.55500491 Ry Harris-Foulkes estimate = -85.55500491 Ry
@ -321,7 +321,7 @@
negative rho (up, down): 0.000E+00 2.910E-04 negative rho (up, down): 0.000E+00 2.910E-04
total cpu time spent up to now is 22.4 secs total cpu time spent up to now is 38.3 secs
total energy = -85.55502736 Ry total energy = -85.55502736 Ry
Harris-Foulkes estimate = -85.55501348 Ry Harris-Foulkes estimate = -85.55501348 Ry
@ -336,7 +336,7 @@
negative rho (up, down): 0.000E+00 1.804E-04 negative rho (up, down): 0.000E+00 1.804E-04
total cpu time spent up to now is 23.9 secs total cpu time spent up to now is 40.8 secs
total energy = -85.55503246 Ry total energy = -85.55503246 Ry
Harris-Foulkes estimate = -85.55502744 Ry Harris-Foulkes estimate = -85.55502744 Ry
@ -354,7 +354,7 @@
Magnetic moment per site: Magnetic moment per site:
atom: 1 charge: 9.8929 magn: 1.9046 constr: 0.0000 atom: 1 charge: 9.8929 magn: 1.9046 constr: 0.0000
total cpu time spent up to now is 25.3 secs total cpu time spent up to now is 43.3 secs
End of self-consistent calculation End of self-consistent calculation
@ -390,53 +390,53 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 3.19s CPU 1.99s WALL ( 1 calls) init_run : 2.69s CPU 2.76s WALL ( 1 calls)
electrons : 58.99s CPU 23.22s WALL ( 1 calls) electrons : 39.08s CPU 40.53s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.06s CPU 0.03s WALL ( 1 calls) wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 1.19s CPU 0.58s WALL ( 1 calls) potinit : 0.95s CPU 0.98s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 1.49s CPU 1.19s WALL ( 16 calls) c_bands : 0.91s CPU 0.91s WALL ( 16 calls)
sum_band : 26.31s CPU 9.22s WALL ( 16 calls) sum_band : 16.16s CPU 16.79s WALL ( 16 calls)
v_of_rho : 17.92s CPU 7.73s WALL ( 17 calls) v_of_rho : 13.73s CPU 13.83s WALL ( 17 calls)
newd : 13.92s CPU 4.54s WALL ( 17 calls) newd : 8.33s CPU 9.04s WALL ( 17 calls)
mix_rho : 0.75s CPU 0.76s WALL ( 16 calls) mix_rho : 0.75s CPU 0.75s WALL ( 16 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.19s CPU 0.05s WALL ( 68 calls) init_us_2 : 0.06s CPU 0.06s WALL ( 68 calls)
regterg : 1.19s CPU 1.10s WALL ( 32 calls) regterg : 0.82s CPU 0.82s WALL ( 32 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 32 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 32 calls)
addusdens : 24.13s CPU 7.88s WALL ( 16 calls) addusdens : 14.89s CPU 15.52s WALL ( 16 calls)
Called by *egterg: Called by *egterg:
h_psi : 1.10s CPU 1.01s WALL ( 111 calls) h_psi : 0.72s CPU 0.72s WALL ( 111 calls)
s_psi : 0.02s CPU 0.02s WALL ( 113 calls) s_psi : 0.02s CPU 0.02s WALL ( 113 calls)
g_psi : 0.00s CPU 0.01s WALL ( 77 calls) g_psi : 0.01s CPU 0.01s WALL ( 77 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 109 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 109 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 1.10s CPU 1.00s WALL ( 111 calls) h_psi:pot : 0.72s CPU 0.72s WALL ( 111 calls)
h_psi:calbec : 0.04s CPU 0.03s WALL ( 111 calls) h_psi:calbec : 0.04s CPU 0.04s WALL ( 111 calls)
vloc_psi : 1.04s CPU 0.95s WALL ( 111 calls) vloc_psi : 0.66s CPU 0.66s WALL ( 111 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 111 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 111 calls)
General routines General routines
calbec : 0.09s CPU 0.05s WALL ( 145 calls) calbec : 0.05s CPU 0.05s WALL ( 145 calls)
fft : 5.37s CPU 5.04s WALL ( 517 calls) fft : 5.02s CPU 5.02s WALL ( 517 calls)
ffts : 0.17s CPU 0.10s WALL ( 66 calls) ffts : 0.10s CPU 0.10s WALL ( 66 calls)
fftw : 0.79s CPU 0.60s WALL ( 692 calls) fftw : 0.60s CPU 0.60s WALL ( 692 calls)
interpolate : 0.91s CPU 0.78s WALL ( 66 calls) interpolate : 0.82s CPU 0.82s WALL ( 66 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 1m 2.29s CPU 0m25.33s WALL PWSCF : 41.88s CPU 43.50s WALL
This run was terminated on: 19:16:22 2Oct2016 This run was terminated on: 20:17:26 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

72
test-suite/pw_atom/benchmark.out.SVN.inp=atom-occ2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:16:22 Program PWSCF v.6.0 starts on 5Feb2017 at 20:17:26
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from atom-occ2.in Reading input from atom-occ2.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -103,7 +103,7 @@
1.0000 0.6000 0.6000 0.6000 0.6000 0.6000 1.0000 0.6000 0.6000 0.6000 0.6000 0.6000
Estimated max dynamical RAM per process > 92.23Mb Estimated max dynamical RAM per process > 92.23MB
Generating pointlists ... Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
@ -116,7 +116,7 @@
negative rho (up, down): 1.002E-08 3.339E-09 negative rho (up, down): 1.002E-08 3.339E-09
Starting wfc are 6 atomic wfcs Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 90.6 Mb per-process dynamical memory: 90.6 Mb
@ -126,7 +126,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0 ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs total cpu time spent up to now is 5.5 secs
total energy = -85.39265606 Ry total energy = -85.39265606 Ry
Harris-Foulkes estimate = -85.49512669 Ry Harris-Foulkes estimate = -85.49512669 Ry
@ -141,7 +141,7 @@
negative rho (up, down): 1.007E-04 1.158E-05 negative rho (up, down): 1.007E-04 1.158E-05
total cpu time spent up to now is 5.1 secs total cpu time spent up to now is 8.1 secs
total energy = -85.43919414 Ry total energy = -85.43919414 Ry
Harris-Foulkes estimate = -85.43008060 Ry Harris-Foulkes estimate = -85.43008060 Ry
@ -156,7 +156,7 @@
negative rho (up, down): 1.353E-03 3.501E-04 negative rho (up, down): 1.353E-03 3.501E-04
total cpu time spent up to now is 6.7 secs total cpu time spent up to now is 10.8 secs
total energy = -85.47137600 Ry total energy = -85.47137600 Ry
Harris-Foulkes estimate = -85.45283367 Ry Harris-Foulkes estimate = -85.45283367 Ry
@ -171,7 +171,7 @@
negative rho (up, down): 1.786E-03 5.670E-04 negative rho (up, down): 1.786E-03 5.670E-04
total cpu time spent up to now is 8.2 secs total cpu time spent up to now is 13.4 secs
total energy = -85.47337116 Ry total energy = -85.47337116 Ry
Harris-Foulkes estimate = -85.47195527 Ry Harris-Foulkes estimate = -85.47195527 Ry
@ -186,7 +186,7 @@
negative rho (up, down): 8.743E-04 2.815E-04 negative rho (up, down): 8.743E-04 2.815E-04
total cpu time spent up to now is 9.7 secs total cpu time spent up to now is 16.0 secs
total energy = -85.47411887 Ry total energy = -85.47411887 Ry
Harris-Foulkes estimate = -85.47352975 Ry Harris-Foulkes estimate = -85.47352975 Ry
@ -201,7 +201,7 @@
negative rho (up, down): 3.849E-04 1.686E-04 negative rho (up, down): 3.849E-04 1.686E-04
total cpu time spent up to now is 11.2 secs total cpu time spent up to now is 18.7 secs
total energy = -85.47442461 Ry total energy = -85.47442461 Ry
Harris-Foulkes estimate = -85.47412705 Ry Harris-Foulkes estimate = -85.47412705 Ry
@ -216,7 +216,7 @@
negative rho (up, down): 1.621E-04 4.680E-05 negative rho (up, down): 1.621E-04 4.680E-05
total cpu time spent up to now is 12.7 secs total cpu time spent up to now is 21.3 secs
total energy = -85.47459650 Ry total energy = -85.47459650 Ry
Harris-Foulkes estimate = -85.47442733 Ry Harris-Foulkes estimate = -85.47442733 Ry
@ -231,7 +231,7 @@
negative rho (up, down): 6.095E-05 1.383E-05 negative rho (up, down): 6.095E-05 1.383E-05
total cpu time spent up to now is 14.3 secs total cpu time spent up to now is 24.0 secs
total energy = -85.47471154 Ry total energy = -85.47471154 Ry
Harris-Foulkes estimate = -85.47459758 Ry Harris-Foulkes estimate = -85.47459758 Ry
@ -246,7 +246,7 @@
negative rho (up, down): 1.916E-05 3.318E-06 negative rho (up, down): 1.916E-05 3.318E-06
total cpu time spent up to now is 15.8 secs total cpu time spent up to now is 26.7 secs
total energy = -85.47477574 Ry total energy = -85.47477574 Ry
Harris-Foulkes estimate = -85.47471170 Ry Harris-Foulkes estimate = -85.47471170 Ry
@ -262,7 +262,7 @@
Magnetic moment per site: Magnetic moment per site:
atom: 1 charge: 9.8800 magn: 2.0136 constr: 0.0000 atom: 1 charge: 9.8800 magn: 2.0136 constr: 0.0000
total cpu time spent up to now is 17.3 secs total cpu time spent up to now is 29.3 secs
End of self-consistent calculation End of self-consistent calculation
@ -298,53 +298,53 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 3.20s CPU 2.00s WALL ( 1 calls) init_run : 2.67s CPU 2.76s WALL ( 1 calls)
electrons : 38.36s CPU 15.24s WALL ( 1 calls) electrons : 25.57s CPU 26.55s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.05s CPU 0.03s WALL ( 1 calls) wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 1.19s CPU 0.59s WALL ( 1 calls) potinit : 0.96s CPU 0.98s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.82s CPU 0.64s WALL ( 10 calls) c_bands : 0.48s CPU 0.48s WALL ( 10 calls)
sum_band : 16.59s CPU 5.84s WALL ( 10 calls) sum_band : 10.13s CPU 10.53s WALL ( 10 calls)
v_of_rho : 13.09s CPU 5.77s WALL ( 11 calls) v_of_rho : 10.13s CPU 10.20s WALL ( 11 calls)
newd : 9.01s CPU 2.95s WALL ( 11 calls) newd : 5.37s CPU 5.85s WALL ( 11 calls)
mix_rho : 0.44s CPU 0.45s WALL ( 10 calls) mix_rho : 0.44s CPU 0.44s WALL ( 10 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.12s CPU 0.03s WALL ( 44 calls) init_us_2 : 0.04s CPU 0.04s WALL ( 44 calls)
regterg : 0.63s CPU 0.58s WALL ( 20 calls) regterg : 0.43s CPU 0.43s WALL ( 20 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
addusdens : 15.23s CPU 4.99s WALL ( 10 calls) addusdens : 9.34s CPU 9.73s WALL ( 10 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.61s CPU 0.55s WALL ( 66 calls) h_psi : 0.39s CPU 0.39s WALL ( 66 calls)
s_psi : 0.01s CPU 0.01s WALL ( 68 calls) s_psi : 0.01s CPU 0.01s WALL ( 68 calls)
g_psi : 0.00s CPU 0.00s WALL ( 44 calls) g_psi : 0.00s CPU 0.00s WALL ( 44 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 64 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 64 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.61s CPU 0.55s WALL ( 66 calls) h_psi:pot : 0.39s CPU 0.39s WALL ( 66 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 66 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 66 calls)
vloc_psi : 0.58s CPU 0.52s WALL ( 66 calls) vloc_psi : 0.36s CPU 0.36s WALL ( 66 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 66 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 66 calls)
General routines General routines
calbec : 0.05s CPU 0.03s WALL ( 88 calls) calbec : 0.03s CPU 0.03s WALL ( 88 calls)
fft : 3.75s CPU 3.54s WALL ( 331 calls) fft : 3.22s CPU 3.22s WALL ( 331 calls)
ffts : 0.11s CPU 0.06s WALL ( 42 calls) ffts : 0.07s CPU 0.07s WALL ( 42 calls)
fftw : 0.45s CPU 0.33s WALL ( 382 calls) fftw : 0.33s CPU 0.33s WALL ( 382 calls)
interpolate : 0.59s CPU 0.51s WALL ( 42 calls) interpolate : 0.52s CPU 0.52s WALL ( 42 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 41.67s CPU 17.36s WALL PWSCF : 28.36s CPU 29.50s WALL
This run was terminated on: 19:16:39 2Oct2016 This run was terminated on: 20:17:55 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

68
test-suite/pw_atom/benchmark.out.SVN.inp=atom-pbe.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:16:40 Program PWSCF v.6.0 starts on 5Feb2017 at 20:17:55
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from atom-pbe.in Reading input from atom-pbe.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -91,7 +91,7 @@
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000 2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 16.73Mb Estimated max dynamical RAM per process > 16.73MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -100,7 +100,7 @@
negative rho (up, down): 7.581E-06 0.000E+00 negative rho (up, down): 7.581E-06 0.000E+00
Starting wfc are 4 randomized atomic wfcs + 2 random wfc Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 15.5 Mb per-process dynamical memory: 15.5 Mb
@ -118,7 +118,7 @@
negative rho (up, down): 6.095E-06 0.000E+00 negative rho (up, down): 6.095E-06 0.000E+00
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.8 secs
total energy = -31.37474557 Ry total energy = -31.37474557 Ry
Harris-Foulkes estimate = -31.37473796 Ry Harris-Foulkes estimate = -31.37473796 Ry
@ -130,7 +130,7 @@
negative rho (up, down): 1.238E-04 0.000E+00 negative rho (up, down): 1.238E-04 0.000E+00
total cpu time spent up to now is 0.9 secs total cpu time spent up to now is 1.0 secs
total energy = -31.37478810 Ry total energy = -31.37478810 Ry
Harris-Foulkes estimate = -31.37475011 Ry Harris-Foulkes estimate = -31.37475011 Ry
@ -142,7 +142,7 @@
negative rho (up, down): 2.081E-04 0.000E+00 negative rho (up, down): 2.081E-04 0.000E+00
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.1 secs
total energy = -31.37480812 Ry total energy = -31.37480812 Ry
Harris-Foulkes estimate = -31.37479818 Ry Harris-Foulkes estimate = -31.37479818 Ry
@ -154,7 +154,7 @@
negative rho (up, down): 1.175E-04 0.000E+00 negative rho (up, down): 1.175E-04 0.000E+00
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.3 secs
total energy = -31.37480596 Ry total energy = -31.37480596 Ry
Harris-Foulkes estimate = -31.37480894 Ry Harris-Foulkes estimate = -31.37480894 Ry
@ -166,7 +166,7 @@
negative rho (up, down): 6.873E-05 0.000E+00 negative rho (up, down): 6.873E-05 0.000E+00
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.5 secs
total energy = -31.37480488 Ry total energy = -31.37480488 Ry
Harris-Foulkes estimate = -31.37480601 Ry Harris-Foulkes estimate = -31.37480601 Ry
@ -178,7 +178,7 @@
negative rho (up, down): 4.481E-05 0.000E+00 negative rho (up, down): 4.481E-05 0.000E+00
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.6 secs
total energy = -31.37480484 Ry total energy = -31.37480484 Ry
Harris-Foulkes estimate = -31.37480488 Ry Harris-Foulkes estimate = -31.37480488 Ry
@ -190,7 +190,7 @@
negative rho (up, down): 4.817E-06 0.000E+00 negative rho (up, down): 4.817E-06 0.000E+00
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 1.8 secs
End of self-consistent calculation End of self-consistent calculation
@ -214,7 +214,7 @@
convergence has been achieved in 7 iterations convergence has been achieved in 7 iterations
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -14.46 total stress (Ry/bohr**3) (kbar) P= -14.46
-0.00009827 0.00000000 0.00000000 -14.46 0.00 0.00 -0.00009827 0.00000000 0.00000000 -14.46 0.00 0.00
@ -224,54 +224,54 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.60s CPU 0.48s WALL ( 1 calls) init_run : 0.51s CPU 0.53s WALL ( 1 calls)
electrons : 2.21s CPU 0.98s WALL ( 1 calls) electrons : 1.19s CPU 1.21s WALL ( 1 calls)
stress : 0.40s CPU 0.15s WALL ( 1 calls) stress : 0.23s CPU 0.23s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.12s CPU 0.09s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.17s CPU 0.10s WALL ( 8 calls) c_bands : 0.08s CPU 0.08s WALL ( 8 calls)
sum_band : 0.79s CPU 0.25s WALL ( 8 calls) sum_band : 0.33s CPU 0.34s WALL ( 8 calls)
v_of_rho : 0.76s CPU 0.50s WALL ( 8 calls) v_of_rho : 0.58s CPU 0.58s WALL ( 8 calls)
newd : 0.61s CPU 0.16s WALL ( 8 calls) newd : 0.23s CPU 0.23s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 17 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls)
regterg : 0.15s CPU 0.09s WALL ( 8 calls) regterg : 0.08s CPU 0.08s WALL ( 8 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
addusdens : 0.57s CPU 0.15s WALL ( 8 calls) addusdens : 0.25s CPU 0.25s WALL ( 8 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.14s CPU 0.08s WALL ( 36 calls) h_psi : 0.06s CPU 0.06s WALL ( 36 calls)
s_psi : 0.00s CPU 0.00s WALL ( 36 calls) s_psi : 0.00s CPU 0.00s WALL ( 36 calls)
g_psi : 0.00s CPU 0.00s WALL ( 27 calls) g_psi : 0.00s CPU 0.00s WALL ( 27 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 34 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 34 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.14s CPU 0.08s WALL ( 36 calls) h_psi:pot : 0.06s CPU 0.06s WALL ( 36 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls)
vloc_psi : 0.14s CPU 0.08s WALL ( 36 calls) vloc_psi : 0.06s CPU 0.06s WALL ( 36 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
General routines General routines
calbec : 0.01s CPU 0.00s WALL ( 45 calls) calbec : 0.00s CPU 0.00s WALL ( 45 calls)
fft : 0.47s CPU 0.30s WALL ( 133 calls) fft : 0.32s CPU 0.32s WALL ( 133 calls)
ffts : 0.02s CPU 0.01s WALL ( 16 calls) ffts : 0.01s CPU 0.01s WALL ( 16 calls)
fftw : 0.12s CPU 0.06s WALL ( 172 calls) fftw : 0.05s CPU 0.05s WALL ( 172 calls)
interpolate : 0.12s CPU 0.05s WALL ( 16 calls) interpolate : 0.05s CPU 0.05s WALL ( 16 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 3.29s CPU 1.69s WALL PWSCF : 2.00s CPU 2.08s WALL
This run was terminated on: 19:16:41 2Oct2016 This run was terminated on: 20:17:57 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

80
test-suite/pw_atom/benchmark.out.SVN.inp=atom-sigmapbe.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:16:41 Program PWSCF v.6.0 starts on 5Feb2017 at 20:17:57
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from atom-sigmapbe.in Reading input from atom-sigmapbe.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -101,7 +101,7 @@
1.0000 0.3333 0.3333 0.3333 0.0000 0.0000 1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 27.69Mb Estimated max dynamical RAM per process > 27.69MB
Generating pointlists ... Generating pointlists ...
new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1 new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1
@ -112,7 +112,7 @@
negative rho (up, down): 3.791E-06 3.791E-06 negative rho (up, down): 3.791E-06 3.791E-06
Starting wfc are 4 randomized atomic wfcs + 2 random wfc Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 21.0 Mb per-process dynamical memory: 21.0 Mb
@ -124,7 +124,7 @@
negative rho (up, down): 3.603E-06 2.558E-06 negative rho (up, down): 3.603E-06 2.558E-06
total cpu time spent up to now is 0.9 secs total cpu time spent up to now is 1.1 secs
total energy = -31.42250911 Ry total energy = -31.42250911 Ry
Harris-Foulkes estimate = -31.37473853 Ry Harris-Foulkes estimate = -31.37473853 Ry
@ -139,7 +139,7 @@
negative rho (up, down): 4.974E-03 7.832E-03 negative rho (up, down): 4.974E-03 7.832E-03
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.4 secs
total energy = -31.48680846 Ry total energy = -31.48680846 Ry
Harris-Foulkes estimate = -31.42284589 Ry Harris-Foulkes estimate = -31.42284589 Ry
@ -154,7 +154,7 @@
negative rho (up, down): 3.739E-03 5.476E-03 negative rho (up, down): 3.739E-03 5.476E-03
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.7 secs
total energy = -31.49065417 Ry total energy = -31.49065417 Ry
Harris-Foulkes estimate = -31.49010164 Ry Harris-Foulkes estimate = -31.49010164 Ry
@ -169,7 +169,7 @@
negative rho (up, down): 2.880E-03 3.630E-03 negative rho (up, down): 2.880E-03 3.630E-03
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 2.1 secs
total energy = -31.49116619 Ry total energy = -31.49116619 Ry
Harris-Foulkes estimate = -31.49076335 Ry Harris-Foulkes estimate = -31.49076335 Ry
@ -184,7 +184,7 @@
negative rho (up, down): 2.078E-03 2.335E-03 negative rho (up, down): 2.078E-03 2.335E-03
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 2.4 secs
total energy = -31.49103354 Ry total energy = -31.49103354 Ry
Harris-Foulkes estimate = -31.49118900 Ry Harris-Foulkes estimate = -31.49118900 Ry
@ -199,7 +199,7 @@
negative rho (up, down): 1.387E-03 1.571E-03 negative rho (up, down): 1.387E-03 1.571E-03
total cpu time spent up to now is 2.0 secs total cpu time spent up to now is 2.7 secs
total energy = -31.49102618 Ry total energy = -31.49102618 Ry
Harris-Foulkes estimate = -31.49103846 Ry Harris-Foulkes estimate = -31.49103846 Ry
@ -214,7 +214,7 @@
negative rho (up, down): 9.256E-04 1.044E-03 negative rho (up, down): 9.256E-04 1.044E-03
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 3.1 secs
total energy = -31.49107335 Ry total energy = -31.49107335 Ry
Harris-Foulkes estimate = -31.49102707 Ry Harris-Foulkes estimate = -31.49102707 Ry
@ -229,7 +229,7 @@
negative rho (up, down): 5.988E-04 6.754E-04 negative rho (up, down): 5.988E-04 6.754E-04
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 3.4 secs
total energy = -31.49103020 Ry total energy = -31.49103020 Ry
Harris-Foulkes estimate = -31.49107377 Ry Harris-Foulkes estimate = -31.49107377 Ry
@ -244,7 +244,7 @@
negative rho (up, down): 3.796E-04 4.306E-04 negative rho (up, down): 3.796E-04 4.306E-04
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.8 secs
total energy = -31.49100971 Ry total energy = -31.49100971 Ry
Harris-Foulkes estimate = -31.49103029 Ry Harris-Foulkes estimate = -31.49103029 Ry
@ -259,7 +259,7 @@
negative rho (up, down): 2.373E-04 2.731E-04 negative rho (up, down): 2.373E-04 2.731E-04
total cpu time spent up to now is 2.9 secs total cpu time spent up to now is 4.1 secs
total energy = -31.49100424 Ry total energy = -31.49100424 Ry
Harris-Foulkes estimate = -31.49100980 Ry Harris-Foulkes estimate = -31.49100980 Ry
@ -277,7 +277,7 @@
Magnetic moment per site: Magnetic moment per site:
atom: 1 charge: 5.9921 magn: 1.9992 constr: 0.0000 atom: 1 charge: 5.9921 magn: 1.9992 constr: 0.0000
total cpu time spent up to now is 3.1 secs total cpu time spent up to now is 4.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -314,7 +314,7 @@
convergence has been achieved in 11 iterations convergence has been achieved in 11 iterations
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -14.98 total stress (Ry/bohr**3) (kbar) P= -14.98
-0.00010182 0.00000000 0.00000000 -14.98 0.00 0.00 -0.00010182 0.00000000 0.00000000 -14.98 0.00 0.00
@ -324,54 +324,54 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.84s CPU 0.57s WALL ( 1 calls) init_run : 0.68s CPU 0.69s WALL ( 1 calls)
electrons : 6.00s CPU 2.49s WALL ( 1 calls) electrons : 3.76s CPU 3.78s WALL ( 1 calls)
stress : 0.48s CPU 0.22s WALL ( 1 calls) stress : 0.30s CPU 0.30s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.03s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.31s CPU 0.15s WALL ( 1 calls) potinit : 0.21s CPU 0.22s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.43s CPU 0.28s WALL ( 11 calls) c_bands : 0.22s CPU 0.22s WALL ( 11 calls)
sum_band : 1.56s CPU 0.58s WALL ( 11 calls) sum_band : 0.85s CPU 0.85s WALL ( 11 calls)
v_of_rho : 3.24s CPU 1.28s WALL ( 12 calls) v_of_rho : 2.26s CPU 2.26s WALL ( 12 calls)
newd : 0.88s CPU 0.23s WALL ( 12 calls) newd : 0.41s CPU 0.41s WALL ( 12 calls)
mix_rho : 0.16s CPU 0.16s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.05s CPU 0.01s WALL ( 48 calls) init_us_2 : 0.01s CPU 0.01s WALL ( 48 calls)
regterg : 0.38s CPU 0.27s WALL ( 22 calls) regterg : 0.21s CPU 0.21s WALL ( 22 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls)
addusdens : 1.07s CPU 0.32s WALL ( 11 calls) addusdens : 0.62s CPU 0.62s WALL ( 11 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.35s CPU 0.24s WALL ( 89 calls) h_psi : 0.17s CPU 0.17s WALL ( 89 calls)
s_psi : 0.00s CPU 0.00s WALL ( 89 calls) s_psi : 0.00s CPU 0.00s WALL ( 89 calls)
g_psi : 0.00s CPU 0.00s WALL ( 65 calls) g_psi : 0.00s CPU 0.00s WALL ( 65 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 87 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 87 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.35s CPU 0.24s WALL ( 89 calls) h_psi:pot : 0.17s CPU 0.17s WALL ( 89 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 89 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 89 calls)
vloc_psi : 0.34s CPU 0.23s WALL ( 89 calls) vloc_psi : 0.16s CPU 0.16s WALL ( 89 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 89 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 89 calls)
General routines General routines
calbec : 0.02s CPU 0.01s WALL ( 113 calls) calbec : 0.01s CPU 0.01s WALL ( 113 calls)
fft : 1.15s CPU 0.83s WALL ( 371 calls) fft : 0.89s CPU 0.89s WALL ( 371 calls)
ffts : 0.05s CPU 0.03s WALL ( 46 calls) ffts : 0.03s CPU 0.03s WALL ( 46 calls)
fftw : 0.29s CPU 0.16s WALL ( 474 calls) fftw : 0.14s CPU 0.14s WALL ( 474 calls)
interpolate : 0.21s CPU 0.15s WALL ( 46 calls) interpolate : 0.15s CPU 0.15s WALL ( 46 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 7.39s CPU 3.36s WALL PWSCF : 4.81s CPU 4.88s WALL
This run was terminated on: 19:16:45 2Oct2016 This run was terminated on: 20:18: 2 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

52
test-suite/pw_atom/benchmark.out.SVN.inp=atom.in
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@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:16:45 Program PWSCF v.6.0 starts on 5Feb2017 at 20:18: 2
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from atom.in Reading input from atom.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -91,7 +91,7 @@
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000 2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 16.73Mb Estimated max dynamical RAM per process > 16.73MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -118,7 +118,7 @@
negative rho (up, down): 8.610E-06 0.000E+00 negative rho (up, down): 8.610E-06 0.000E+00
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.7 secs
total energy = -31.29442832 Ry total energy = -31.29442832 Ry
Harris-Foulkes estimate = -31.29443512 Ry Harris-Foulkes estimate = -31.29443512 Ry
@ -130,7 +130,7 @@
negative rho (up, down): 1.189E-04 0.000E+00 negative rho (up, down): 1.189E-04 0.000E+00
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.8 secs
total energy = -31.29444080 Ry total energy = -31.29444080 Ry
Harris-Foulkes estimate = -31.29443336 Ry Harris-Foulkes estimate = -31.29443336 Ry
@ -142,7 +142,7 @@
negative rho (up, down): 2.078E-04 0.000E+00 negative rho (up, down): 2.078E-04 0.000E+00
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.9 secs
total energy = -31.29445412 Ry total energy = -31.29445412 Ry
Harris-Foulkes estimate = -31.29445131 Ry Harris-Foulkes estimate = -31.29445131 Ry
@ -154,7 +154,7 @@
negative rho (up, down): 7.079E-06 0.000E+00 negative rho (up, down): 7.079E-06 0.000E+00
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -179,53 +179,53 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.53s CPU 0.42s WALL ( 1 calls) init_run : 0.46s CPU 0.47s WALL ( 1 calls)
electrons : 0.83s CPU 0.32s WALL ( 1 calls) electrons : 0.47s CPU 0.48s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.06s CPU 0.03s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.09s CPU 0.06s WALL ( 5 calls) c_bands : 0.05s CPU 0.05s WALL ( 5 calls)
sum_band : 0.41s CPU 0.14s WALL ( 5 calls) sum_band : 0.21s CPU 0.21s WALL ( 5 calls)
v_of_rho : 0.13s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
newd : 0.28s CPU 0.07s WALL ( 5 calls) newd : 0.14s CPU 0.15s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls) mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 11 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
regterg : 0.08s CPU 0.06s WALL ( 5 calls) regterg : 0.05s CPU 0.05s WALL ( 5 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls)
addusdens : 0.29s CPU 0.08s WALL ( 5 calls) addusdens : 0.15s CPU 0.16s WALL ( 5 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.08s CPU 0.05s WALL ( 26 calls) h_psi : 0.04s CPU 0.04s WALL ( 26 calls)
s_psi : 0.00s CPU 0.00s WALL ( 26 calls) s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls) g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.08s CPU 0.05s WALL ( 26 calls) h_psi:pot : 0.04s CPU 0.04s WALL ( 26 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls)
vloc_psi : 0.08s CPU 0.05s WALL ( 26 calls) vloc_psi : 0.04s CPU 0.04s WALL ( 26 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 31 calls) calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.17s CPU 0.10s WALL ( 44 calls) fft : 0.11s CPU 0.11s WALL ( 44 calls)
ffts : 0.01s CPU 0.01s WALL ( 10 calls) ffts : 0.01s CPU 0.01s WALL ( 10 calls)
fftw : 0.07s CPU 0.04s WALL ( 111 calls) fftw : 0.03s CPU 0.03s WALL ( 111 calls)
interpolate : 0.06s CPU 0.03s WALL ( 10 calls) interpolate : 0.03s CPU 0.03s WALL ( 10 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 1.43s CPU 0.82s WALL PWSCF : 1.00s CPU 1.04s WALL
This run was terminated on: 19:16:46 2Oct2016 This run was terminated on: 20:18: 3 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

80
test-suite/pw_b3lyp/benchmark.out.SVN.inp=b3lyp-O.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:16:46 Program PWSCF v.6.0 starts on 5Feb2017 at 20:18: 3
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from b3lyp-O.in Reading input from b3lyp-O.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -93,7 +93,7 @@ EXX: grid of k+q points same as grid of k-points
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72) Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 161.10Mb Estimated max dynamical RAM per process > 161.10MB
Generating pointlists ... Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
@ -106,7 +106,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 5.131E-03 3.420E-03 negative rho (up, down): 5.131E-03 3.420E-03
Starting wfc are 4 randomized atomic wfcs Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 77.3 Mb per-process dynamical memory: 77.3 Mb
@ -118,7 +118,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 9.185E-04 7.308E-04 negative rho (up, down): 9.185E-04 7.308E-04
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 2.3 secs
total energy = -31.68238455 Ry total energy = -31.68238455 Ry
Harris-Foulkes estimate = -31.64479550 Ry Harris-Foulkes estimate = -31.64479550 Ry
@ -133,7 +133,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 4.902E-06 7.198E-06 negative rho (up, down): 4.902E-06 7.198E-06
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 3.4 secs
total energy = -31.69789490 Ry total energy = -31.69789490 Ry
Harris-Foulkes estimate = -31.68756154 Ry Harris-Foulkes estimate = -31.68756154 Ry
@ -149,7 +149,7 @@ EXX: grid of k+q points same as grid of k-points
Magnetic moment per site: Magnetic moment per site:
atom: 1 charge: 5.9980 magn: 1.9998 constr: 0.0000 atom: 1 charge: 5.9980 magn: 1.9998 constr: 0.0000
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 4.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -167,7 +167,7 @@ EXX: grid of k+q points same as grid of k-points
-20.9007 -7.1869 -5.8151 -5.8138 -20.9007 -7.1869 -5.8151 -5.8138
highest occupied level (ev): -7.1869 highest occupied, lowest unoccupied level (ev): -7.1869 -5.8151
! total energy = -31.69939396 Ry ! total energy = -31.69939396 Ry
Harris-Foulkes estimate = -31.69943431 Ry Harris-Foulkes estimate = -31.69943431 Ry
@ -180,7 +180,7 @@ EXX: grid of k+q points same as grid of k-points
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 3.6 secs total cpu time spent up to now is 5.6 secs
per-process dynamical memory: 75.9 Mb per-process dynamical memory: 75.9 Mb
@ -196,10 +196,10 @@ EXX: grid of k+q points same as grid of k-points
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.72E-06, avg # of iterations = 1.0 ethr = 9.72E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.3 secs total cpu time spent up to now is 7.6 secs
total energy = -31.66512733 Ry total energy = -31.66512733 Ry
Harris-Foulkes estimate = -32.93425005 Ry Harris-Foulkes estimate = -31.66555998 Ry
estimated scf accuracy < 0.00059446 Ry estimated scf accuracy < 0.00059446 Ry
total magnetization = 2.00 Bohr mag/cell total magnetization = 2.00 Bohr mag/cell
@ -212,7 +212,7 @@ EXX: grid of k+q points same as grid of k-points
Magnetic moment per site: Magnetic moment per site:
atom: 1 charge: 5.9983 magn: 1.9999 constr: 0.0000 atom: 1 charge: 5.9983 magn: 1.9999 constr: 0.0000
total cpu time spent up to now is 6.5 secs total cpu time spent up to now is 9.1 secs
End of self-consistent calculation End of self-consistent calculation
@ -230,10 +230,10 @@ EXX: grid of k+q points same as grid of k-points
-22.8437 -8.6935 -4.2690 -4.2670 -22.8437 -8.6935 -4.2690 -4.2670
highest occupied level (ev): -8.6935 highest occupied, lowest unoccupied level (ev): -8.6935 -4.2690
! total energy = -31.66527391 Ry ! total energy = -31.66527391 Ry
Harris-Foulkes estimate = -32.93404013 Ry Harris-Foulkes estimate = -31.66535007 Ry
estimated scf accuracy < 0.00009599 Ry estimated scf accuracy < 0.00009599 Ry
total magnetization = 2.00 Bohr mag/cell total magnetization = 2.00 Bohr mag/cell
@ -241,7 +241,7 @@ EXX: grid of k+q points same as grid of k-points
convergence has been achieved in 2 iterations convergence has been achieved in 2 iterations
! total energy = -31.66533004 Ry !! total energy = -31.66533004 Ry
Harris-Foulkes estimate = -31.66540620 Ry Harris-Foulkes estimate = -31.66540620 Ry
est. exchange err (dexx) = 0.00005613 Ry est. exchange err (dexx) = 0.00005613 Ry
- averaged Fock potential = 2.54178093 Ry - averaged Fock potential = 2.54178093 Ry
@ -249,7 +249,7 @@ EXX: grid of k+q points same as grid of k-points
EXX self-consistency reached EXX self-consistency reached
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
@ -257,56 +257,56 @@ EXX: grid of k+q points same as grid of k-points
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 1.22s CPU 0.71s WALL ( 1 calls) init_run : 1.15s CPU 1.18s WALL ( 1 calls)
electrons : 10.89s CPU 5.20s WALL ( 2 calls) electrons : 6.80s CPU 6.99s WALL ( 2 calls)
forces : 0.06s CPU 0.05s WALL ( 1 calls) forces : 0.05s CPU 0.06s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.09s CPU 0.07s WALL ( 1 calls) wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
potinit : 0.94s CPU 0.44s WALL ( 1 calls) potinit : 0.88s CPU 0.90s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 4.45s CPU 1.90s WALL ( 6 calls) c_bands : 1.88s CPU 1.89s WALL ( 6 calls)
sum_band : 0.66s CPU 0.45s WALL ( 6 calls) sum_band : 0.42s CPU 0.42s WALL ( 6 calls)
v_of_rho : 7.46s CPU 3.41s WALL ( 7 calls) v_of_rho : 5.97s CPU 6.01s WALL ( 7 calls)
mix_rho : 0.13s CPU 0.16s WALL ( 6 calls) mix_rho : 0.11s CPU 0.13s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.03s CPU 0.01s WALL ( 34 calls) init_us_2 : 0.01s CPU 0.02s WALL ( 34 calls)
regterg : 4.44s CPU 1.90s WALL ( 12 calls) regterg : 1.87s CPU 1.88s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 4.33s CPU 1.87s WALL ( 32 calls) h_psi : 1.84s CPU 1.85s WALL ( 32 calls)
g_psi : 0.01s CPU 0.01s WALL ( 18 calls) g_psi : 0.01s CPU 0.01s WALL ( 18 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.82s CPU 0.81s WALL ( 32 calls) h_psi:pot : 0.78s CPU 0.78s WALL ( 32 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 32 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 32 calls)
vloc_psi : 0.81s CPU 0.81s WALL ( 32 calls) vloc_psi : 0.77s CPU 0.78s WALL ( 32 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls)
General routines General routines
calbec : 0.01s CPU 0.00s WALL ( 46 calls) calbec : 0.00s CPU 0.00s WALL ( 46 calls)
fft : 1.62s CPU 1.59s WALL ( 142 calls) fft : 1.38s CPU 1.38s WALL ( 142 calls)
fftw : 0.88s CPU 0.83s WALL ( 150 calls) fftw : 0.82s CPU 0.82s WALL ( 150 calls)
fftc : 2.27s CPU 0.70s WALL ( 222 calls) fftc : 0.73s CPU 0.73s WALL ( 222 calls)
fftcw : 0.96s CPU 0.29s WALL ( 113 calls) fftcw : 0.27s CPU 0.28s WALL ( 113 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
EXX routines EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.06s CPU 0.06s WALL ( 2 calls) exxinit : 0.05s CPU 0.05s WALL ( 2 calls)
vexx : 3.50s CPU 1.06s WALL ( 16 calls) vexx : 1.05s CPU 1.06s WALL ( 16 calls)
exxenergy : 0.65s CPU 0.19s WALL ( 3 calls) exxenergy : 0.20s CPU 0.21s WALL ( 3 calls)
PWSCF : 13.96s CPU 6.73s WALL PWSCF : 9.17s CPU 9.49s WALL
This run was terminated on: 19:16:53 2Oct2016 This run was terminated on: 20:18:13 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

208
test-suite/pw_b3lyp/benchmark.out.SVN.inp=b3lyp-h2o.in
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@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:16:53 Program PWSCF v.6.0 starts on 5Feb2017 at 20:18:13
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from b3lyp-h2o.in Reading input from b3lyp-h2o.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -101,7 +101,7 @@ EXX: grid of k+q points same as grid of k-points
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72) Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 92.54Mb Estimated max dynamical RAM per process > 92.54MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.004488 Check: negative starting charge= -0.004488
@ -111,7 +111,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 4.488E-03 0.000E+00 negative rho (up, down): 4.488E-03 0.000E+00
Starting wfc are 6 randomized atomic wfcs Starting wfc are 6 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 45.5 Mb per-process dynamical memory: 45.5 Mb
@ -123,7 +123,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 1.186E-03 0.000E+00 negative rho (up, down): 1.186E-03 0.000E+00
total cpu time spent up to now is 0.9 secs total cpu time spent up to now is 1.0 secs
total energy = -34.19076569 Ry total energy = -34.19076569 Ry
Harris-Foulkes estimate = -34.58277298 Ry Harris-Foulkes estimate = -34.58277298 Ry
@ -135,7 +135,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 5.391E-04 0.000E+00 negative rho (up, down): 5.391E-04 0.000E+00
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.5 secs
total energy = -34.29541003 Ry total energy = -34.29541003 Ry
Harris-Foulkes estimate = -34.57027431 Ry Harris-Foulkes estimate = -34.57027431 Ry
@ -147,7 +147,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 6.818E-05 0.000E+00 negative rho (up, down): 6.818E-05 0.000E+00
total cpu time spent up to now is 1.8 secs total cpu time spent up to now is 1.9 secs
total energy = -34.41794056 Ry total energy = -34.41794056 Ry
Harris-Foulkes estimate = -34.41932455 Ry Harris-Foulkes estimate = -34.41932455 Ry
@ -159,7 +159,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 1.310E-08 0.000E+00 negative rho (up, down): 1.310E-08 0.000E+00
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 2.4 secs
total energy = -34.41932246 Ry total energy = -34.41932246 Ry
Harris-Foulkes estimate = -34.41952092 Ry Harris-Foulkes estimate = -34.41952092 Ry
@ -171,7 +171,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 1.383E-07 0.000E+00 negative rho (up, down): 1.383E-07 0.000E+00
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 2.8 secs
total energy = -34.41936481 Ry total energy = -34.41936481 Ry
Harris-Foulkes estimate = -34.41938943 Ry Harris-Foulkes estimate = -34.41938943 Ry
@ -181,7 +181,7 @@ EXX: grid of k+q points same as grid of k-points
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.39E-07, avg # of iterations = 2.0 ethr = 6.39E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs total cpu time spent up to now is 3.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -199,7 +199,7 @@ EXX: grid of k+q points same as grid of k-points
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 3.2 secs total cpu time spent up to now is 3.6 secs
per-process dynamical memory: 52.1 Mb per-process dynamical memory: 52.1 Mb
@ -209,37 +209,37 @@ EXX: grid of k+q points same as grid of k-points
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.39E-07, avg # of iterations = 4.0 ethr = 6.39E-07, avg # of iterations = 4.0
total cpu time spent up to now is 4.0 secs total cpu time spent up to now is 4.4 secs
total energy = -34.37295307 Ry total energy = -34.37295307 Ry
Harris-Foulkes estimate = -35.93705718 Ry Harris-Foulkes estimate = -34.37307117 Ry
estimated scf accuracy < 0.00020384 Ry estimated scf accuracy < 0.00020384 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70 iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.55E-06, avg # of iterations = 2.0 ethr = 2.55E-06, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs total cpu time spent up to now is 5.1 secs
total energy = -34.37295983 Ry total energy = -34.37295983 Ry
Harris-Foulkes estimate = -35.93697190 Ry Harris-Foulkes estimate = -34.37298589 Ry
estimated scf accuracy < 0.00003797 Ry estimated scf accuracy < 0.00003797 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70 iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.75E-07, avg # of iterations = 2.0 ethr = 4.75E-07, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs total cpu time spent up to now is 5.7 secs
total energy = -34.37296795 Ry total energy = -34.37296795 Ry
Harris-Foulkes estimate = -35.93696210 Ry Harris-Foulkes estimate = -34.37297609 Ry
estimated scf accuracy < 0.00001320 Ry estimated scf accuracy < 0.00001320 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70 iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.65E-07, avg # of iterations = 2.0 ethr = 1.65E-07, avg # of iterations = 2.0
total cpu time spent up to now is 5.9 secs total cpu time spent up to now is 6.4 secs
End of self-consistent calculation End of self-consistent calculation
@ -250,7 +250,7 @@ EXX: grid of k+q points same as grid of k-points
highest occupied level (ev): -8.1789 highest occupied level (ev): -8.1789
! total energy = -34.37297030 Ry ! total energy = -34.37297030 Ry
Harris-Foulkes estimate = -35.93695658 Ry Harris-Foulkes estimate = -34.37297057 Ry
estimated scf accuracy < 0.00000001 Ry estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
@ -263,7 +263,7 @@ EXX: grid of k+q points same as grid of k-points
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.1 secs total cpu time spent up to now is 6.6 secs
per-process dynamical memory: 50.8 Mb per-process dynamical memory: 50.8 Mb
@ -273,17 +273,17 @@ EXX: grid of k+q points same as grid of k-points
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.65E-07, avg # of iterations = 2.0 ethr = 1.65E-07, avg # of iterations = 2.0
total cpu time spent up to now is 6.7 secs total cpu time spent up to now is 7.2 secs
total energy = -34.37303110 Ry total energy = -34.37303110 Ry
Harris-Foulkes estimate = -35.93977358 Ry Harris-Foulkes estimate = -34.37303303 Ry
estimated scf accuracy < 0.00000160 Ry estimated scf accuracy < 0.00000160 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70 iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.99E-08, avg # of iterations = 2.0 ethr = 1.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.3 secs total cpu time spent up to now is 7.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -294,12 +294,12 @@ EXX: grid of k+q points same as grid of k-points
highest occupied level (ev): -8.1722 highest occupied level (ev): -8.1722
! total energy = -34.37303096 Ry ! total energy = -34.37303096 Ry
Harris-Foulkes estimate = -35.93977231 Ry Harris-Foulkes estimate = -34.37303176 Ry
estimated scf accuracy < 0.00000074 Ry estimated scf accuracy < 0.00000074 Ry
convergence has been achieved in 2 iterations convergence has been achieved in 2 iterations
! total energy = -34.37303125 Ry !! total energy = -34.37303125 Ry
Harris-Foulkes estimate = -34.37303205 Ry Harris-Foulkes estimate = -34.37303205 Ry
est. exchange err (dexx) = 0.00000029 Ry est. exchange err (dexx) = 0.00000029 Ry
- averaged Fock potential = 3.13359001 Ry - averaged Fock potential = 3.13359001 Ry
@ -307,7 +307,7 @@ EXX: grid of k+q points same as grid of k-points
EXX self-consistency reached EXX self-consistency reached
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01829204 0.01829204 0.00000000 atom 1 type 1 force = 0.01829204 0.01829204 0.00000000
atom 2 type 2 force = -0.02126965 0.00297761 0.00000176 atom 2 type 2 force = -0.02126965 0.00297761 0.00000176
@ -340,7 +340,7 @@ H -0.221322385 1.811230348 0.000198242
negative rho (up, down): 1.876E-03 0.000E+00 negative rho (up, down): 1.876E-03 0.000E+00
total cpu time spent up to now is 7.9 secs total cpu time spent up to now is 8.7 secs
per-process dynamical memory: 52.1 Mb per-process dynamical memory: 52.1 Mb
@ -352,7 +352,7 @@ H -0.221322385 1.811230348 0.000198242
negative rho (up, down): 2.780E-04 0.000E+00 negative rho (up, down): 2.780E-04 0.000E+00
total cpu time spent up to now is 8.8 secs total cpu time spent up to now is 9.6 secs
total energy = -35.93788193 Ry total energy = -35.93788193 Ry
Harris-Foulkes estimate = -35.93673468 Ry Harris-Foulkes estimate = -35.93673468 Ry
@ -364,7 +364,7 @@ H -0.221322385 1.811230348 0.000198242
negative rho (up, down): 1.277E-04 0.000E+00 negative rho (up, down): 1.277E-04 0.000E+00
total cpu time spent up to now is 9.4 secs total cpu time spent up to now is 10.3 secs
total energy = -35.93833759 Ry total energy = -35.93833759 Ry
Harris-Foulkes estimate = -35.93845560 Ry Harris-Foulkes estimate = -35.93845560 Ry
@ -376,7 +376,7 @@ H -0.221322385 1.811230348 0.000198242
negative rho (up, down): 3.561E-06 0.000E+00 negative rho (up, down): 3.561E-06 0.000E+00
total cpu time spent up to now is 10.1 secs total cpu time spent up to now is 10.9 secs
total energy = -35.93856592 Ry total energy = -35.93856592 Ry
Harris-Foulkes estimate = -35.93846744 Ry Harris-Foulkes estimate = -35.93846744 Ry
@ -386,7 +386,7 @@ H -0.221322385 1.811230348 0.000198242
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.01E-08, avg # of iterations = 2.0 ethr = 2.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.7 secs total cpu time spent up to now is 11.6 secs
End of self-consistent calculation End of self-consistent calculation
@ -410,7 +410,7 @@ H -0.221322385 1.811230348 0.000198242
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 10.8 secs total cpu time spent up to now is 11.8 secs
per-process dynamical memory: 50.8 Mb per-process dynamical memory: 50.8 Mb
@ -420,37 +420,37 @@ H -0.221322385 1.811230348 0.000198242
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.01E-08, avg # of iterations = 4.0 ethr = 2.01E-08, avg # of iterations = 4.0
total cpu time spent up to now is 11.6 secs total cpu time spent up to now is 12.6 secs
total energy = -34.37324162 Ry total energy = -34.37324162 Ry
Harris-Foulkes estimate = -35.94802148 Ry Harris-Foulkes estimate = -34.37328429 Ry
estimated scf accuracy < 0.00005664 Ry estimated scf accuracy < 0.00005664 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70 iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.08E-07, avg # of iterations = 2.0 ethr = 7.08E-07, avg # of iterations = 2.0
total cpu time spent up to now is 12.2 secs total cpu time spent up to now is 13.3 secs
total energy = -34.37325356 Ry total energy = -34.37325356 Ry
Harris-Foulkes estimate = -35.94799377 Ry Harris-Foulkes estimate = -34.37325658 Ry
estimated scf accuracy < 0.00000465 Ry estimated scf accuracy < 0.00000465 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70 iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.81E-08, avg # of iterations = 2.0 ethr = 5.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.8 secs total cpu time spent up to now is 13.9 secs
total energy = -34.37325490 Ry total energy = -34.37325490 Ry
Harris-Foulkes estimate = -35.94799284 Ry Harris-Foulkes estimate = -34.37325566 Ry
estimated scf accuracy < 0.00000136 Ry estimated scf accuracy < 0.00000136 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70 iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.0 ethr = 1.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.4 secs total cpu time spent up to now is 14.6 secs
End of self-consistent calculation End of self-consistent calculation
@ -461,7 +461,7 @@ H -0.221322385 1.811230348 0.000198242
highest occupied level (ev): -8.2143 highest occupied level (ev): -8.2143
! total energy = -34.37325521 Ry ! total energy = -34.37325521 Ry
Harris-Foulkes estimate = -35.94799237 Ry Harris-Foulkes estimate = -34.37325519 Ry
estimated scf accuracy < 7.2E-09 Ry estimated scf accuracy < 7.2E-09 Ry
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
@ -474,7 +474,7 @@ H -0.221322385 1.811230348 0.000198242
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 13.5 secs total cpu time spent up to now is 14.7 secs
per-process dynamical memory: 50.8 Mb per-process dynamical memory: 50.8 Mb
@ -484,7 +484,7 @@ H -0.221322385 1.811230348 0.000198242
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.0 ethr = 1.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.1 secs total cpu time spent up to now is 15.4 secs
End of self-consistent calculation End of self-consistent calculation
@ -495,12 +495,12 @@ H -0.221322385 1.811230348 0.000198242
highest occupied level (ev): -8.2146 highest occupied level (ev): -8.2146
! total energy = -34.37325984 Ry ! total energy = -34.37325984 Ry
Harris-Foulkes estimate = -35.94858530 Ry Harris-Foulkes estimate = -34.37326009 Ry
estimated scf accuracy < 0.00000026 Ry estimated scf accuracy < 0.00000026 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
! total energy = -34.37325989 Ry !! total energy = -34.37325989 Ry
Harris-Foulkes estimate = -34.37326013 Ry Harris-Foulkes estimate = -34.37326013 Ry
est. exchange err (dexx) = 0.00000005 Ry est. exchange err (dexx) = 0.00000005 Ry
- averaged Fock potential = 3.15075158 Ry - averaged Fock potential = 3.15075158 Ry
@ -508,7 +508,7 @@ H -0.221322385 1.811230348 0.000198242
EXX self-consistency reached EXX self-consistency reached
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01506619 -0.01506619 0.00000000 atom 1 type 1 force = -0.01506619 -0.01506619 0.00000000
atom 2 type 2 force = 0.01535665 -0.00029046 -0.00000066 atom 2 type 2 force = 0.01535665 -0.00029046 -0.00000066
@ -542,7 +542,7 @@ H -0.221480490 1.819915756 0.000198613
negative rho (up, down): 4.995E-04 0.000E+00 negative rho (up, down): 4.995E-04 0.000E+00
total cpu time spent up to now is 14.7 secs total cpu time spent up to now is 16.1 secs
per-process dynamical memory: 52.1 Mb per-process dynamical memory: 52.1 Mb
@ -554,7 +554,7 @@ H -0.221480490 1.819915756 0.000198613
negative rho (up, down): 6.902E-05 0.000E+00 negative rho (up, down): 6.902E-05 0.000E+00
total cpu time spent up to now is 15.5 secs total cpu time spent up to now is 17.0 secs
total energy = -35.94851345 Ry total energy = -35.94851345 Ry
Harris-Foulkes estimate = -35.94805675 Ry Harris-Foulkes estimate = -35.94805675 Ry
@ -566,7 +566,7 @@ H -0.221480490 1.819915756 0.000198613
negative rho (up, down): 3.101E-05 0.000E+00 negative rho (up, down): 3.101E-05 0.000E+00
total cpu time spent up to now is 16.2 secs total cpu time spent up to now is 17.7 secs
total energy = -35.94857767 Ry total energy = -35.94857767 Ry
Harris-Foulkes estimate = -35.94860303 Ry Harris-Foulkes estimate = -35.94860303 Ry
@ -578,7 +578,7 @@ H -0.221480490 1.819915756 0.000198613
negative rho (up, down): 1.027E-06 0.000E+00 negative rho (up, down): 1.027E-06 0.000E+00
total cpu time spent up to now is 16.8 secs total cpu time spent up to now is 18.4 secs
total energy = -35.94860868 Ry total energy = -35.94860868 Ry
Harris-Foulkes estimate = -35.94859876 Ry Harris-Foulkes estimate = -35.94859876 Ry
@ -588,7 +588,7 @@ H -0.221480490 1.819915756 0.000198613
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.56E-09, avg # of iterations = 2.0 ethr = 7.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.4 secs total cpu time spent up to now is 19.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -612,7 +612,7 @@ H -0.221480490 1.819915756 0.000198613
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 17.5 secs total cpu time spent up to now is 19.2 secs
per-process dynamical memory: 50.8 Mb per-process dynamical memory: 50.8 Mb
@ -622,37 +622,37 @@ H -0.221480490 1.819915756 0.000198613
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.56E-09, avg # of iterations = 4.0 ethr = 7.56E-09, avg # of iterations = 4.0
total cpu time spent up to now is 18.3 secs total cpu time spent up to now is 20.0 secs
total energy = -34.37350771 Ry total energy = -34.37350771 Ry
Harris-Foulkes estimate = -35.94552996 Ry Harris-Foulkes estimate = -34.37351595 Ry
estimated scf accuracy < 0.00001127 Ry estimated scf accuracy < 0.00001127 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70 iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 2.0 ethr = 1.41E-07, avg # of iterations = 2.0
total cpu time spent up to now is 18.9 secs total cpu time spent up to now is 20.7 secs
total energy = -34.37351000 Ry total energy = -34.37351000 Ry
Harris-Foulkes estimate = -35.94552435 Ry Harris-Foulkes estimate = -34.37351034 Ry
estimated scf accuracy < 0.00000040 Ry estimated scf accuracy < 0.00000040 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70 iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.96E-09, avg # of iterations = 2.0 ethr = 4.96E-09, avg # of iterations = 2.0
total cpu time spent up to now is 19.5 secs total cpu time spent up to now is 21.3 secs
total energy = -34.37351012 Ry total energy = -34.37351012 Ry
Harris-Foulkes estimate = -35.94552421 Ry Harris-Foulkes estimate = -34.37351020 Ry
estimated scf accuracy < 0.00000017 Ry estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70 iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 2.0 ethr = 2.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.2 secs total cpu time spent up to now is 22.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -663,7 +663,7 @@ H -0.221480490 1.819915756 0.000198613
highest occupied level (ev): -8.1960 highest occupied level (ev): -8.1960
! total energy = -34.37351013 Ry ! total energy = -34.37351013 Ry
Harris-Foulkes estimate = -35.94552417 Ry Harris-Foulkes estimate = -34.37351015 Ry
estimated scf accuracy < 1.4E-09 Ry estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
@ -676,7 +676,7 @@ H -0.221480490 1.819915756 0.000198613
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 20.3 secs total cpu time spent up to now is 22.1 secs
per-process dynamical memory: 50.8 Mb per-process dynamical memory: 50.8 Mb
@ -686,17 +686,17 @@ H -0.221480490 1.819915756 0.000198613
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 2.0 ethr = 2.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.9 secs total cpu time spent up to now is 22.8 secs
total energy = -34.37351111 Ry total energy = -34.37351111 Ry
Harris-Foulkes estimate = -35.94530098 Ry Harris-Foulkes estimate = -34.37351113 Ry
estimated scf accuracy < 0.00000005 Ry estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70 iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.76E-10, avg # of iterations = 2.0 ethr = 5.76E-10, avg # of iterations = 2.0
total cpu time spent up to now is 21.5 secs total cpu time spent up to now is 23.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -707,20 +707,20 @@ H -0.221480490 1.819915756 0.000198613
highest occupied level (ev): -8.1969 highest occupied level (ev): -8.1969
! total energy = -34.37351111 Ry ! total energy = -34.37351111 Ry
Harris-Foulkes estimate = -35.94530097 Ry Harris-Foulkes estimate = -34.37351112 Ry
estimated scf accuracy < 2.7E-09 Ry estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 2 iterations convergence has been achieved in 2 iterations
! total energy = -34.37351112 Ry !! total energy = -34.37351112 Ry
Harris-Foulkes estimate = -34.37351113 Ry Harris-Foulkes estimate = -34.37351113 Ry
est. exchange err (dexx) = 0.00000001 Ry est. exchange err (dexx) = 5.1E-09 Ry
- averaged Fock potential = 3.14357306 Ry - averaged Fock potential = 3.14357306 Ry
+ Fock energy = -1.57178322 Ry + Fock energy = -1.57178322 Ry
EXX self-consistency reached EXX self-consistency reached
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00018308 0.00018308 0.00000000 atom 1 type 1 force = 0.00018308 0.00018308 0.00000000
atom 2 type 2 force = -0.00103386 0.00085078 0.00000028 atom 2 type 2 force = -0.00103386 0.00085078 0.00000028
@ -754,7 +754,7 @@ H -0.220664363 1.819214452 0.000198359
negative rho (up, down): 3.286E-06 0.000E+00 negative rho (up, down): 3.286E-06 0.000E+00
total cpu time spent up to now is 22.1 secs total cpu time spent up to now is 24.3 secs
per-process dynamical memory: 52.1 Mb per-process dynamical memory: 52.1 Mb
@ -772,7 +772,7 @@ H -0.220664363 1.819214452 0.000198359
negative rho (up, down): 2.777E-07 0.000E+00 negative rho (up, down): 2.777E-07 0.000E+00
total cpu time spent up to now is 23.1 secs total cpu time spent up to now is 25.2 secs
total energy = -35.94529481 Ry total energy = -35.94529481 Ry
Harris-Foulkes estimate = -35.94529047 Ry Harris-Foulkes estimate = -35.94529047 Ry
@ -784,7 +784,7 @@ H -0.220664363 1.819214452 0.000198359
negative rho (up, down): 8.069E-08 0.000E+00 negative rho (up, down): 8.069E-08 0.000E+00
total cpu time spent up to now is 23.7 secs total cpu time spent up to now is 25.9 secs
total energy = -35.94529561 Ry total energy = -35.94529561 Ry
Harris-Foulkes estimate = -35.94529491 Ry Harris-Foulkes estimate = -35.94529491 Ry
@ -794,7 +794,7 @@ H -0.220664363 1.819214452 0.000198359
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.24E-10, avg # of iterations = 2.0 ethr = 8.24E-10, avg # of iterations = 2.0
total cpu time spent up to now is 24.3 secs total cpu time spent up to now is 26.6 secs
End of self-consistent calculation End of self-consistent calculation
@ -818,7 +818,7 @@ H -0.220664363 1.819214452 0.000198359
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 24.4 secs total cpu time spent up to now is 26.8 secs
per-process dynamical memory: 50.8 Mb per-process dynamical memory: 50.8 Mb
@ -834,7 +834,7 @@ H -0.220664363 1.819214452 0.000198359
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.49E-11, avg # of iterations = 2.0 ethr = 2.49E-11, avg # of iterations = 2.0
total cpu time spent up to now is 25.4 secs total cpu time spent up to now is 27.7 secs
End of self-consistent calculation End of self-consistent calculation
@ -845,20 +845,20 @@ H -0.220664363 1.819214452 0.000198359
highest occupied level (ev): -8.1979 highest occupied level (ev): -8.1979
! total energy = -34.37351309 Ry ! total energy = -34.37351309 Ry
Harris-Foulkes estimate = -35.94544685 Ry Harris-Foulkes estimate = -34.37351308 Ry
estimated scf accuracy < 2.1E-09 Ry estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
! total energy = -34.37351309 Ry !! total energy = -34.37351309 Ry
Harris-Foulkes estimate = -34.37351308 Ry Harris-Foulkes estimate = -34.37351308 Ry
est. exchange err (dexx) = 0.00000000 Ry est. exchange err (dexx) = 1.2E-09 Ry
- averaged Fock potential = 3.14386843 Ry - averaged Fock potential = 3.14386843 Ry
+ Fock energy = -1.57193467 Ry + Fock energy = -1.57193467 Ry
EXX self-consistency reached EXX self-consistency reached
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00033152 -0.00033152 0.00000000 atom 1 type 1 force = -0.00033152 -0.00033152 0.00000000
atom 2 type 2 force = -0.00020304 0.00053455 0.00000007 atom 2 type 2 force = -0.00020304 0.00053455 0.00000007
@ -884,57 +884,57 @@ End final coordinates
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.59s CPU 0.48s WALL ( 1 calls) init_run : 0.51s CPU 0.53s WALL ( 1 calls)
electrons : 45.92s CPU 22.22s WALL ( 11 calls) electrons : 23.42s CPU 24.15s WALL ( 11 calls)
update_pot : 1.42s CPU 1.08s WALL ( 3 calls) update_pot : 1.18s CPU 1.33s WALL ( 3 calls)
forces : 0.38s CPU 0.35s WALL ( 4 calls) forces : 0.38s CPU 0.38s WALL ( 4 calls)
Called by init_run: Called by init_run:
wfcinit : 0.06s CPU 0.05s WALL ( 1 calls) wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.44s CPU 0.33s WALL ( 1 calls) potinit : 0.36s CPU 0.38s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 30.57s CPU 11.61s WALL ( 37 calls) c_bands : 11.58s CPU 11.64s WALL ( 37 calls)
sum_band : 1.95s CPU 1.38s WALL ( 37 calls) sum_band : 1.31s CPU 1.31s WALL ( 37 calls)
v_of_rho : 14.41s CPU 9.58s WALL ( 40 calls) v_of_rho : 11.24s CPU 11.35s WALL ( 40 calls)
mix_rho : 0.55s CPU 0.61s WALL ( 37 calls) mix_rho : 0.48s CPU 0.53s WALL ( 37 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.05s CPU 0.05s WALL ( 96 calls) init_us_2 : 0.05s CPU 0.06s WALL ( 96 calls)
regterg : 30.53s CPU 11.56s WALL ( 37 calls) regterg : 11.55s CPU 11.60s WALL ( 37 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 29.63s CPU 11.24s WALL ( 127 calls) h_psi : 11.22s CPU 11.25s WALL ( 127 calls)
g_psi : 0.06s CPU 0.03s WALL ( 89 calls) g_psi : 0.03s CPU 0.03s WALL ( 89 calls)
rdiaghg : 0.02s CPU 0.01s WALL ( 114 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 114 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 3.20s CPU 3.18s WALL ( 127 calls) h_psi:pot : 3.03s CPU 3.03s WALL ( 127 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 127 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 127 calls)
vloc_psi : 3.18s CPU 3.16s WALL ( 127 calls) vloc_psi : 3.01s CPU 3.01s WALL ( 127 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 127 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 127 calls)
General routines General routines
calbec : 0.02s CPU 0.01s WALL ( 164 calls) calbec : 0.02s CPU 0.02s WALL ( 164 calls)
fft : 4.66s CPU 4.38s WALL ( 441 calls) fft : 4.30s CPU 4.30s WALL ( 441 calls)
fftw : 3.21s CPU 3.12s WALL ( 560 calls) fftw : 3.07s CPU 3.07s WALL ( 560 calls)
fftc : 17.69s CPU 5.53s WALL ( 1760 calls) fftc : 5.78s CPU 5.78s WALL ( 1760 calls)
fftcw : 5.72s CPU 1.66s WALL ( 665 calls) fftcw : 1.62s CPU 1.62s WALL ( 665 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls)
EXX routines EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.20s CPU 0.12s WALL ( 11 calls) exxinit : 0.09s CPU 0.09s WALL ( 11 calls)
vexx : 26.41s CPU 8.05s WALL ( 107 calls) vexx : 8.18s CPU 8.21s WALL ( 107 calls)
exxenergy : 3.37s CPU 0.98s WALL ( 21 calls) exxenergy : 1.07s CPU 1.08s WALL ( 21 calls)
PWSCF : 52.35s CPU 25.58s WALL PWSCF : 27.03s CPU 28.07s WALL
This run was terminated on: 19:17:18 2Oct2016 This run was terminated on: 20:18:41 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

52
test-suite/pw_berry/benchmark.out.SVN.inp=berry-1.in
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@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:17:22 Program PWSCF v.6.0 starts on 5Feb2017 at 20:18:45
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from berry-1.in Reading input from berry-1.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -17,7 +17,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory: Atomic positions and unit cell read from directory:
/tmp/save/pwscf.save/ /scratch/fs395/QE/espresso/test-suite/..//tempdir/pwscf.save/
G-vector sticks info G-vector sticks info
@ -141,10 +141,10 @@
Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 9.63Mb Estimated max dynamical RAM per process > 9.63MB
The potential is recalculated from file : The potential is recalculated from file :
/tmp/save/pwscf.save/charge-density.dat /scratch/fs395/QE/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
Starting wfc are 31 randomized atomic wfcs Starting wfc are 31 randomized atomic wfcs
@ -153,7 +153,7 @@
ethr = 2.27E-09, avg # of iterations = 11.3 ethr = 2.27E-09, avg # of iterations = 11.3
total cpu time spent up to now is 7.3 secs total cpu time spent up to now is 7.6 secs
End of band structure calculation End of band structure calculation
@ -377,49 +377,49 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 1.52s CPU 1.13s WALL ( 1 calls) init_run : 1.31s CPU 1.35s WALL ( 1 calls)
electrons : 14.64s CPU 6.51s WALL ( 1 calls) electrons : 6.67s CPU 6.69s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.03s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 13.81s CPU 5.96s WALL ( 1 calls) c_bands : 6.10s CPU 6.12s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.50s CPU 0.14s WALL ( 1 calls) newd : 0.25s CPU 0.27s WALL ( 1 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.14s CPU 0.04s WALL ( 57 calls) init_us_2 : 0.04s CPU 0.04s WALL ( 57 calls)
cegterg : 11.97s CPU 5.25s WALL ( 21 calls) cegterg : 5.39s CPU 5.39s WALL ( 21 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 10.47s CPU 3.03s WALL ( 279 calls) h_psi : 3.02s CPU 3.03s WALL ( 279 calls)
s_psi : 0.58s CPU 0.49s WALL ( 279 calls) s_psi : 0.52s CPU 0.52s WALL ( 279 calls)
g_psi : 0.03s CPU 0.03s WALL ( 237 calls) g_psi : 0.03s CPU 0.03s WALL ( 237 calls)
cdiaghg : 0.60s CPU 0.50s WALL ( 258 calls) cdiaghg : 0.53s CPU 0.53s WALL ( 258 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 10.46s CPU 3.02s WALL ( 279 calls) h_psi:pot : 3.01s CPU 3.02s WALL ( 279 calls)
h_psi:calbec : 1.54s CPU 0.42s WALL ( 279 calls) h_psi:calbec : 0.42s CPU 0.42s WALL ( 279 calls)
vloc_psi : 8.21s CPU 2.11s WALL ( 279 calls) vloc_psi : 2.07s CPU 2.08s WALL ( 279 calls)
add_vuspsi : 0.72s CPU 0.50s WALL ( 279 calls) add_vuspsi : 0.52s CPU 0.52s WALL ( 279 calls)
General routines General routines
calbec : 1.77s CPU 0.48s WALL ( 315 calls) calbec : 0.49s CPU 0.49s WALL ( 315 calls)
fft : 0.01s CPU 0.01s WALL ( 5 calls) fft : 0.01s CPU 0.01s WALL ( 5 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 6.87s CPU 1.75s WALL ( 9538 calls) fftw : 1.74s CPU 1.75s WALL ( 9538 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls) interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.00s CPU 0.00s WALL ( 57 calls) davcio : 0.00s CPU 0.01s WALL ( 57 calls)
PWSCF : 16.35s CPU 7.83s WALL PWSCF : 8.17s CPU 8.62s WALL
This run was terminated on: 19:17:29 2Oct2016 This run was terminated on: 20:18:53 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

56
test-suite/pw_berry/benchmark.out.SVN.inp=berry-2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:17:29 Program PWSCF v.6.0 starts on 5Feb2017 at 20:18:53
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from berry-2.in Reading input from berry-2.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -17,7 +17,7 @@
Max angular momentum in pseudopotentials (lmaxx) = 3 Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory: Atomic positions and unit cell read from directory:
/tmp/save/pwscf.save/ /scratch/fs395/QE/espresso/test-suite/..//tempdir/pwscf.save/
G-vector sticks info G-vector sticks info
@ -141,10 +141,10 @@
Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 9.91Mb Estimated max dynamical RAM per process > 9.91MB
The potential is recalculated from file : The potential is recalculated from file :
/tmp/save/pwscf.save/charge-density.dat /scratch/fs395/QE/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
Starting wfc are 31 randomized atomic wfcs Starting wfc are 31 randomized atomic wfcs
@ -154,7 +154,7 @@
ethr = 2.27E-09, avg # of iterations = 29.3 ethr = 2.27E-09, avg # of iterations = 29.3
total cpu time spent up to now is 9.8 secs total cpu time spent up to now is 10.4 secs
End of band structure calculation End of band structure calculation
@ -378,49 +378,49 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 1.54s CPU 1.13s WALL ( 1 calls) init_run : 1.31s CPU 1.35s WALL ( 1 calls)
electrons : 21.74s CPU 9.03s WALL ( 1 calls) electrons : 9.47s CPU 9.51s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.03s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 20.87s CPU 8.46s WALL ( 1 calls) c_bands : 8.88s CPU 8.93s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.51s CPU 0.14s WALL ( 1 calls) newd : 0.24s CPU 0.27s WALL ( 1 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.15s CPU 0.04s WALL ( 57 calls) init_us_2 : 0.04s CPU 0.04s WALL ( 57 calls)
cegterg : 19.05s CPU 7.77s WALL ( 42 calls) cegterg : 8.17s CPU 8.20s WALL ( 42 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 13.84s CPU 4.00s WALL ( 679 calls) h_psi : 4.04s CPU 4.07s WALL ( 679 calls)
s_psi : 0.88s CPU 0.63s WALL ( 679 calls) s_psi : 0.69s CPU 0.69s WALL ( 679 calls)
g_psi : 0.03s CPU 0.03s WALL ( 616 calls) g_psi : 0.04s CPU 0.04s WALL ( 616 calls)
cdiaghg : 3.08s CPU 1.34s WALL ( 637 calls) cdiaghg : 1.45s CPU 1.45s WALL ( 637 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 13.81s CPU 3.98s WALL ( 679 calls) h_psi:pot : 4.02s CPU 4.05s WALL ( 679 calls)
h_psi:calbec : 2.01s CPU 0.54s WALL ( 679 calls) h_psi:calbec : 0.57s CPU 0.57s WALL ( 679 calls)
vloc_psi : 10.68s CPU 2.79s WALL ( 679 calls) vloc_psi : 2.76s CPU 2.78s WALL ( 679 calls)
add_vuspsi : 1.12s CPU 0.64s WALL ( 679 calls) add_vuspsi : 0.70s CPU 0.70s WALL ( 679 calls)
General routines General routines
calbec : 2.27s CPU 0.61s WALL ( 715 calls) calbec : 0.65s CPU 0.65s WALL ( 715 calls)
fft : 0.01s CPU 0.00s WALL ( 5 calls) fft : 0.01s CPU 0.01s WALL ( 5 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 8.76s CPU 2.28s WALL ( 12824 calls) fftw : 2.32s CPU 2.33s WALL ( 12824 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls) interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.01s CPU 0.00s WALL ( 57 calls) davcio : 0.01s CPU 0.01s WALL ( 57 calls)
PWSCF : 23.46s CPU 10.34s WALL PWSCF : 10.96s CPU 11.11s WALL
This run was terminated on: 19:17:40 2Oct2016 This run was terminated on: 20:19: 4 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

98
test-suite/pw_berry/benchmark.out.SVN.inp=berry.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:17:18 Program PWSCF v.6.0 starts on 5Feb2017 at 20:18:41
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from berry.in Reading input from berry.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -121,7 +121,7 @@
Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
Real space treatment of Q(r) Real space treatment of Q(r)
Estimated max dynamical RAM per process > 15.39Mb Estimated max dynamical RAM per process > 15.39MB
Initializing real-space augmentation for DENSE grid Initializing real-space augmentation for DENSE grid
@ -130,7 +130,7 @@
starting charge 42.99817, renormalised to 44.00000 starting charge 42.99817, renormalised to 44.00000
Starting wfc are 31 randomized atomic wfcs Starting wfc are 31 randomized atomic wfcs
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 31.1 Mb per-process dynamical memory: 31.1 Mb
@ -140,7 +140,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0 ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 1.6 secs
total energy = -333.60167267 Ry total energy = -333.60167267 Ry
Harris-Foulkes estimate = -334.03101592 Ry Harris-Foulkes estimate = -334.03101592 Ry
@ -150,7 +150,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.16E-03, avg # of iterations = 2.0 ethr = 2.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 1.7 secs
total energy = -333.69031868 Ry total energy = -333.69031868 Ry
Harris-Foulkes estimate = -333.76297122 Ry Harris-Foulkes estimate = -333.76297122 Ry
@ -160,7 +160,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.05E-04, avg # of iterations = 4.0 ethr = 4.05E-04, avg # of iterations = 4.0
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 1.8 secs
total energy = -333.70249145 Ry total energy = -333.70249145 Ry
Harris-Foulkes estimate = -333.71882272 Ry Harris-Foulkes estimate = -333.71882272 Ry
@ -170,7 +170,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.31E-05, avg # of iterations = 3.0 ethr = 8.31E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs total cpu time spent up to now is 1.9 secs
total energy = -333.70373397 Ry total energy = -333.70373397 Ry
Harris-Foulkes estimate = -333.70696877 Ry Harris-Foulkes estimate = -333.70696877 Ry
@ -180,7 +180,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 4.0 ethr = 1.54E-05, avg # of iterations = 4.0
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.0 secs
total energy = -333.70457129 Ry total energy = -333.70457129 Ry
Harris-Foulkes estimate = -333.70513376 Ry Harris-Foulkes estimate = -333.70513376 Ry
@ -190,7 +190,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.23E-06, avg # of iterations = 4.0 ethr = 4.23E-06, avg # of iterations = 4.0
total cpu time spent up to now is 2.0 secs total cpu time spent up to now is 2.1 secs
total energy = -333.70469915 Ry total energy = -333.70469915 Ry
Harris-Foulkes estimate = -333.70475138 Ry Harris-Foulkes estimate = -333.70475138 Ry
@ -200,7 +200,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.95E-07, avg # of iterations = 3.0 ethr = 3.95E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.2 secs
total energy = -333.70473819 Ry total energy = -333.70473819 Ry
Harris-Foulkes estimate = -333.70474029 Ry Harris-Foulkes estimate = -333.70474029 Ry
@ -210,7 +210,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 2.0 ethr = 4.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.3 secs
total energy = -333.70473568 Ry total energy = -333.70473568 Ry
Harris-Foulkes estimate = -333.70473827 Ry Harris-Foulkes estimate = -333.70473827 Ry
@ -220,7 +220,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.72E-08, avg # of iterations = 2.0 ethr = 2.72E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 2.4 secs
total energy = -333.70473409 Ry total energy = -333.70473409 Ry
Harris-Foulkes estimate = -333.70473565 Ry Harris-Foulkes estimate = -333.70473565 Ry
@ -230,7 +230,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.82E-09, avg # of iterations = 3.0 ethr = 9.82E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs total cpu time spent up to now is 2.5 secs
total energy = -333.70473455 Ry total energy = -333.70473455 Ry
Harris-Foulkes estimate = -333.70473448 Ry Harris-Foulkes estimate = -333.70473448 Ry
@ -240,7 +240,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.66E-10, avg # of iterations = 3.0 ethr = 1.66E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 2.6 secs
total energy = -333.70473434 Ry total energy = -333.70473434 Ry
Harris-Foulkes estimate = -333.70473429 Ry Harris-Foulkes estimate = -333.70473429 Ry
@ -250,7 +250,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.43E-11, avg # of iterations = 3.0 ethr = 1.43E-11, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs total cpu time spent up to now is 2.7 secs
total energy = -333.70473416 Ry total energy = -333.70473416 Ry
Harris-Foulkes estimate = -333.70473414 Ry Harris-Foulkes estimate = -333.70473414 Ry
@ -260,7 +260,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.61E-12, avg # of iterations = 3.0 ethr = 7.61E-12, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 2.8 secs
total energy = -333.70473403 Ry total energy = -333.70473403 Ry
Harris-Foulkes estimate = -333.70473402 Ry Harris-Foulkes estimate = -333.70473402 Ry
@ -270,7 +270,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.68E-13, avg # of iterations = 3.0 ethr = 1.68E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.0 secs
total energy = -333.70473394 Ry total energy = -333.70473394 Ry
Harris-Foulkes estimate = -333.70473393 Ry Harris-Foulkes estimate = -333.70473393 Ry
@ -280,7 +280,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0 ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs total cpu time spent up to now is 3.1 secs
total energy = -333.70473387 Ry total energy = -333.70473387 Ry
Harris-Foulkes estimate = -333.70473387 Ry Harris-Foulkes estimate = -333.70473387 Ry
@ -290,7 +290,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs total cpu time spent up to now is 3.1 secs
total energy = -333.70473383 Ry total energy = -333.70473383 Ry
Harris-Foulkes estimate = -333.70473382 Ry Harris-Foulkes estimate = -333.70473382 Ry
@ -300,7 +300,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 3.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -328,54 +328,54 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 1.40s CPU 1.23s WALL ( 1 calls) init_run : 1.33s CPU 1.34s WALL ( 1 calls)
electrons : 3.90s CPU 1.60s WALL ( 1 calls) electrons : 1.71s CPU 1.74s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.09s CPU 0.03s WALL ( 1 calls) wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.04s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls)
realus : 0.27s CPU 0.20s WALL ( 1 calls) realus : 0.21s CPU 0.22s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 2.71s CPU 1.09s WALL ( 17 calls) c_bands : 1.12s CPU 1.14s WALL ( 17 calls)
sum_band : 0.77s CPU 0.27s WALL ( 17 calls) sum_band : 0.27s CPU 0.28s WALL ( 17 calls)
v_of_rho : 0.22s CPU 0.06s WALL ( 18 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 18 calls)
newd : 0.09s CPU 0.09s WALL ( 18 calls) newd : 0.10s CPU 0.10s WALL ( 18 calls)
mix_rho : 0.06s CPU 0.06s WALL ( 17 calls) mix_rho : 0.06s CPU 0.07s WALL ( 17 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.09s CPU 0.02s WALL ( 35 calls) init_us_2 : 0.02s CPU 0.03s WALL ( 35 calls)
cegterg : 2.57s CPU 1.03s WALL ( 17 calls) cegterg : 1.07s CPU 1.09s WALL ( 17 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.01s CPU 0.00s WALL ( 17 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls)
addusdens : 0.06s CPU 0.04s WALL ( 17 calls) addusdens : 0.04s CPU 0.04s WALL ( 17 calls)
Called by *egterg: Called by *egterg:
h_psi : 2.14s CPU 0.63s WALL ( 64 calls) h_psi : 0.64s CPU 0.64s WALL ( 64 calls)
s_psi : 0.12s CPU 0.10s WALL ( 64 calls) s_psi : 0.11s CPU 0.11s WALL ( 64 calls)
g_psi : 0.00s CPU 0.00s WALL ( 46 calls) g_psi : 0.00s CPU 0.00s WALL ( 46 calls)
cdiaghg : 0.13s CPU 0.08s WALL ( 63 calls) cdiaghg : 0.09s CPU 0.09s WALL ( 63 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 2.14s CPU 0.63s WALL ( 64 calls) h_psi:pot : 0.63s CPU 0.64s WALL ( 64 calls)
h_psi:calbec : 0.31s CPU 0.09s WALL ( 64 calls) h_psi:calbec : 0.09s CPU 0.09s WALL ( 64 calls)
vloc_psi : 1.69s CPU 0.43s WALL ( 64 calls) vloc_psi : 0.43s CPU 0.43s WALL ( 64 calls)
add_vuspsi : 0.14s CPU 0.10s WALL ( 64 calls) add_vuspsi : 0.11s CPU 0.11s WALL ( 64 calls)
General routines General routines
calbec : 0.43s CPU 0.12s WALL ( 81 calls) calbec : 0.13s CPU 0.13s WALL ( 81 calls)
fft : 0.23s CPU 0.12s WALL ( 122 calls) fft : 0.12s CPU 0.13s WALL ( 122 calls)
ffts : 0.02s CPU 0.01s WALL ( 35 calls) ffts : 0.01s CPU 0.01s WALL ( 35 calls)
fftw : 1.67s CPU 0.43s WALL ( 2487 calls) fftw : 0.43s CPU 0.43s WALL ( 2487 calls)
interpolate : 0.14s CPU 0.05s WALL ( 35 calls) interpolate : 0.05s CPU 0.05s WALL ( 35 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 5.46s CPU 3.00s WALL PWSCF : 3.20s CPU 3.27s WALL
This run was terminated on: 19:17:21 2Oct2016 This run was terminated on: 20:18:45 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

64
test-suite/pw_cluster/benchmark.out.SVN.inp=cluster1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:17:40 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19: 5
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from cluster1.in Reading input from cluster1.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -94,7 +94,7 @@
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45) Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 25.19Mb Estimated max dynamical RAM per process > 25.19MB
Generating pointlists ... Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
@ -107,9 +107,9 @@
negative rho (up, down): 1.257E-06 1.257E-06 negative rho (up, down): 1.257E-06 1.257E-06
Starting wfc are 4 randomized atomic wfcs Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 23.6 Mb per-process dynamical memory: 23.1 Mb
Self-consistent Calculation Self-consistent Calculation
@ -119,7 +119,7 @@
negative rho (up, down): 8.628E-05 1.570E-04 negative rho (up, down): 8.628E-05 1.570E-04
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.6 secs
total energy = -27.79823834 Ry total energy = -27.79823834 Ry
Harris-Foulkes estimate = -27.59607647 Ry Harris-Foulkes estimate = -27.59607647 Ry
@ -134,7 +134,7 @@
negative rho (up, down): 1.908E-04 6.539E-04 negative rho (up, down): 1.908E-04 6.539E-04
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 2.0 secs
total energy = -27.82538075 Ry total energy = -27.82538075 Ry
Harris-Foulkes estimate = -27.80248651 Ry Harris-Foulkes estimate = -27.80248651 Ry
@ -149,7 +149,7 @@
negative rho (up, down): 1.950E-04 5.786E-04 negative rho (up, down): 1.950E-04 5.786E-04
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 2.6 secs
total energy = -27.82650429 Ry total energy = -27.82650429 Ry
Harris-Foulkes estimate = -27.82661761 Ry Harris-Foulkes estimate = -27.82661761 Ry
@ -164,7 +164,7 @@
negative rho (up, down): 2.460E-04 5.191E-04 negative rho (up, down): 2.460E-04 5.191E-04
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 3.1 secs
total energy = -27.82661726 Ry total energy = -27.82661726 Ry
Harris-Foulkes estimate = -27.82661774 Ry Harris-Foulkes estimate = -27.82661774 Ry
@ -179,7 +179,7 @@
negative rho (up, down): 2.432E-04 5.201E-04 negative rho (up, down): 2.432E-04 5.201E-04
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 3.6 secs
total energy = -27.82662267 Ry total energy = -27.82662267 Ry
Harris-Foulkes estimate = -27.82662435 Ry Harris-Foulkes estimate = -27.82662435 Ry
@ -197,7 +197,7 @@
Magnetic moment per site: Magnetic moment per site:
atom: 1 charge: 4.9969 magn: 2.9973 constr: 0.0000 atom: 1 charge: 4.9969 magn: 2.9973 constr: 0.0000
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 4.1 secs
End of self-consistent calculation End of self-consistent calculation
@ -215,7 +215,7 @@
-15.2898 -4.0719 -4.0719 -4.0719 -15.2898 -4.0719 -4.0719 -4.0719
highest occupied level (ev): -8.2465 highest occupied, lowest unoccupied level (ev): -8.2465 -4.0719
! total energy = -27.82662328 Ry ! total energy = -27.82662328 Ry
Harris-Foulkes estimate = -27.82662328 Ry Harris-Foulkes estimate = -27.82662328 Ry
@ -238,52 +238,52 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 1.05s CPU 0.63s WALL ( 1 calls) init_run : 0.85s CPU 0.86s WALL ( 1 calls)
electrons : 4.27s CPU 1.65s WALL ( 1 calls) electrons : 3.05s CPU 3.08s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.03s CPU 0.02s WALL ( 1 calls) wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.52s CPU 0.20s WALL ( 1 calls) potinit : 0.37s CPU 0.38s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.32s CPU 0.25s WALL ( 6 calls) c_bands : 0.23s CPU 0.23s WALL ( 6 calls)
sum_band : 0.75s CPU 0.27s WALL ( 6 calls) sum_band : 0.39s CPU 0.39s WALL ( 6 calls)
v_of_rho : 1.67s CPU 0.67s WALL ( 7 calls) v_of_rho : 1.27s CPU 1.27s WALL ( 7 calls)
newd : 0.40s CPU 0.11s WALL ( 7 calls) newd : 0.19s CPU 0.20s WALL ( 7 calls)
PAW_pot : 1.62s CPU 0.47s WALL ( 7 calls) PAW_pot : 1.27s CPU 1.27s WALL ( 7 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 6 calls) mix_rho : 0.05s CPU 0.05s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.05s CPU 0.01s WALL ( 26 calls) init_us_2 : 0.01s CPU 0.02s WALL ( 26 calls)
regterg : 0.28s CPU 0.24s WALL ( 12 calls) regterg : 0.22s CPU 0.22s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls)
addusdens : 0.48s CPU 0.14s WALL ( 6 calls) addusdens : 0.28s CPU 0.28s WALL ( 6 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.27s CPU 0.23s WALL ( 33 calls) h_psi : 0.21s CPU 0.21s WALL ( 33 calls)
s_psi : 0.00s CPU 0.00s WALL ( 33 calls) s_psi : 0.00s CPU 0.00s WALL ( 33 calls)
g_psi : 0.00s CPU 0.00s WALL ( 19 calls) g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 31 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.27s CPU 0.23s WALL ( 33 calls) h_psi:pot : 0.21s CPU 0.21s WALL ( 33 calls)
h_psi:calbec : 0.01s CPU 0.00s WALL ( 33 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 33 calls)
vloc_psi : 0.26s CPU 0.22s WALL ( 33 calls) vloc_psi : 0.20s CPU 0.20s WALL ( 33 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 33 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 33 calls)
General routines General routines
calbec : 0.01s CPU 0.01s WALL ( 45 calls) calbec : 0.01s CPU 0.01s WALL ( 45 calls)
fft : 0.52s CPU 0.39s WALL ( 172 calls) fft : 0.42s CPU 0.42s WALL ( 172 calls)
fftw : 0.34s CPU 0.23s WALL ( 154 calls) fftw : 0.21s CPU 0.21s WALL ( 154 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 5.52s CPU 2.48s WALL PWSCF : 4.09s CPU 4.17s WALL
This run was terminated on: 19:17:42 2Oct2016 This run was terminated on: 20:19: 9 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

152
test-suite/pw_cluster/benchmark.out.SVN.inp=cluster2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:17:42 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19: 9
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from cluster2.in Reading input from cluster2.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -107,7 +107,7 @@
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45) Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 17.48Mb Estimated max dynamical RAM per process > 17.48MB
Check: negative/imaginary core charge= -0.000005 0.000000 Check: negative/imaginary core charge= -0.000005 0.000000
@ -119,9 +119,9 @@
negative rho (up, down): 4.822E-04 0.000E+00 negative rho (up, down): 4.822E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 16.8 Mb per-process dynamical memory: 16.4 Mb
Self-consistent Calculation Self-consistent Calculation
@ -131,7 +131,7 @@
negative rho (up, down): 3.111E-03 0.000E+00 negative rho (up, down): 3.111E-03 0.000E+00
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.2 secs
total energy = -31.57693410 Ry total energy = -31.57693410 Ry
Harris-Foulkes estimate = -33.30281331 Ry Harris-Foulkes estimate = -33.30281331 Ry
@ -143,7 +143,7 @@
negative rho (up, down): 5.779E-03 0.000E+00 negative rho (up, down): 5.779E-03 0.000E+00
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.5 secs
total energy = -32.20706949 Ry total energy = -32.20706949 Ry
Harris-Foulkes estimate = -32.59487617 Ry Harris-Foulkes estimate = -32.59487617 Ry
@ -155,7 +155,7 @@
negative rho (up, down): 1.266E-02 0.000E+00 negative rho (up, down): 1.266E-02 0.000E+00
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 1.7 secs
total energy = -32.33999145 Ry total energy = -32.33999145 Ry
Harris-Foulkes estimate = -32.34670226 Ry Harris-Foulkes estimate = -32.34670226 Ry
@ -167,7 +167,7 @@
negative rho (up, down): 1.044E-02 0.000E+00 negative rho (up, down): 1.044E-02 0.000E+00
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 2.0 secs
total energy = -32.34425458 Ry total energy = -32.34425458 Ry
Harris-Foulkes estimate = -32.34501523 Ry Harris-Foulkes estimate = -32.34501523 Ry
@ -179,7 +179,7 @@
negative rho (up, down): 1.081E-02 0.000E+00 negative rho (up, down): 1.081E-02 0.000E+00
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.3 secs
total energy = -32.34433092 Ry total energy = -32.34433092 Ry
Harris-Foulkes estimate = -32.34434314 Ry Harris-Foulkes estimate = -32.34434314 Ry
@ -191,7 +191,7 @@
negative rho (up, down): 1.091E-02 0.000E+00 negative rho (up, down): 1.091E-02 0.000E+00
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 2.6 secs
total energy = -32.34434206 Ry total energy = -32.34434206 Ry
Harris-Foulkes estimate = -32.34435797 Ry Harris-Foulkes estimate = -32.34435797 Ry
@ -203,7 +203,7 @@
negative rho (up, down): 1.091E-02 0.000E+00 negative rho (up, down): 1.091E-02 0.000E+00
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 2.8 secs
total energy = -32.34434542 Ry total energy = -32.34434542 Ry
Harris-Foulkes estimate = -32.34434552 Ry Harris-Foulkes estimate = -32.34434552 Ry
@ -215,7 +215,7 @@
negative rho (up, down): 1.091E-02 0.000E+00 negative rho (up, down): 1.091E-02 0.000E+00
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 3.1 secs
End of self-consistent calculation End of self-consistent calculation
@ -243,7 +243,7 @@
negative rho (up, down): 1.091E-02 0.000E+00 negative rho (up, down): 1.091E-02 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.15457381 0.15457381 0.15457381 atom 2 type 2 force = 0.15457381 0.15457381 0.15457381
@ -282,9 +282,9 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 4.465E-03 0.000E+00 negative rho (up, down): 4.465E-03 0.000E+00
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 3.7 secs
per-process dynamical memory: 30.9 Mb per-process dynamical memory: 30.5 Mb
Self-consistent Calculation Self-consistent Calculation
@ -294,7 +294,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 5.604E-03 0.000E+00 negative rho (up, down): 5.604E-03 0.000E+00
total cpu time spent up to now is 3.4 secs total cpu time spent up to now is 4.1 secs
total energy = -32.40855725 Ry total energy = -32.40855725 Ry
Harris-Foulkes estimate = -32.47319158 Ry Harris-Foulkes estimate = -32.47319158 Ry
@ -306,7 +306,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 6.004E-03 0.000E+00 negative rho (up, down): 6.004E-03 0.000E+00
total cpu time spent up to now is 3.6 secs total cpu time spent up to now is 4.4 secs
total energy = -32.43447306 Ry total energy = -32.43447306 Ry
Harris-Foulkes estimate = -32.46767287 Ry Harris-Foulkes estimate = -32.46767287 Ry
@ -318,7 +318,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.206E-03 0.000E+00 negative rho (up, down): 7.206E-03 0.000E+00
total cpu time spent up to now is 3.8 secs total cpu time spent up to now is 4.6 secs
total energy = -32.44747210 Ry total energy = -32.44747210 Ry
Harris-Foulkes estimate = -32.44738790 Ry Harris-Foulkes estimate = -32.44738790 Ry
@ -330,7 +330,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.205E-03 0.000E+00 negative rho (up, down): 7.205E-03 0.000E+00
total cpu time spent up to now is 4.0 secs total cpu time spent up to now is 4.9 secs
total energy = -32.44775318 Ry total energy = -32.44775318 Ry
Harris-Foulkes estimate = -32.44776351 Ry Harris-Foulkes estimate = -32.44776351 Ry
@ -342,7 +342,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.224E-03 0.000E+00 negative rho (up, down): 7.224E-03 0.000E+00
total cpu time spent up to now is 4.2 secs total cpu time spent up to now is 5.1 secs
total energy = -32.44774632 Ry total energy = -32.44774632 Ry
Harris-Foulkes estimate = -32.44775588 Ry Harris-Foulkes estimate = -32.44775588 Ry
@ -354,7 +354,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.209E-03 0.000E+00 negative rho (up, down): 7.209E-03 0.000E+00
total cpu time spent up to now is 4.5 secs total cpu time spent up to now is 5.4 secs
total energy = -32.44775151 Ry total energy = -32.44775151 Ry
Harris-Foulkes estimate = -32.44775349 Ry Harris-Foulkes estimate = -32.44775349 Ry
@ -366,7 +366,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.202E-03 0.000E+00 negative rho (up, down): 7.202E-03 0.000E+00
total cpu time spent up to now is 4.7 secs total cpu time spent up to now is 5.6 secs
total energy = -32.44775210 Ry total energy = -32.44775210 Ry
Harris-Foulkes estimate = -32.44775215 Ry Harris-Foulkes estimate = -32.44775215 Ry
@ -378,7 +378,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.201E-03 0.000E+00 negative rho (up, down): 7.201E-03 0.000E+00
total cpu time spent up to now is 4.9 secs total cpu time spent up to now is 5.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -406,7 +406,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.201E-03 0.000E+00 negative rho (up, down): 7.201E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.01937947 -0.01937947 -0.01937947 atom 2 type 2 force = -0.01937947 -0.01937947 -0.01937947
@ -446,9 +446,9 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 8.122E-03 0.000E+00 negative rho (up, down): 8.122E-03 0.000E+00
total cpu time spent up to now is 5.2 secs total cpu time spent up to now is 6.4 secs
per-process dynamical memory: 30.9 Mb per-process dynamical memory: 30.5 Mb
Self-consistent Calculation Self-consistent Calculation
@ -458,7 +458,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.763E-03 0.000E+00 negative rho (up, down): 7.763E-03 0.000E+00
total cpu time spent up to now is 5.5 secs total cpu time spent up to now is 6.7 secs
total energy = -32.45014204 Ry total energy = -32.45014204 Ry
Harris-Foulkes estimate = -32.45060278 Ry Harris-Foulkes estimate = -32.45060278 Ry
@ -470,7 +470,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.711E-03 0.000E+00 negative rho (up, down): 7.711E-03 0.000E+00
total cpu time spent up to now is 5.7 secs total cpu time spent up to now is 7.0 secs
total energy = -32.45033406 Ry total energy = -32.45033406 Ry
Harris-Foulkes estimate = -32.45056279 Ry Harris-Foulkes estimate = -32.45056279 Ry
@ -482,7 +482,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.637E-03 0.000E+00 negative rho (up, down): 7.637E-03 0.000E+00
total cpu time spent up to now is 5.9 secs total cpu time spent up to now is 7.2 secs
total energy = -32.45042738 Ry total energy = -32.45042738 Ry
Harris-Foulkes estimate = -32.45042634 Ry Harris-Foulkes estimate = -32.45042634 Ry
@ -494,7 +494,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.637E-03 0.000E+00 negative rho (up, down): 7.637E-03 0.000E+00
total cpu time spent up to now is 6.1 secs total cpu time spent up to now is 7.5 secs
total energy = -32.45042822 Ry total energy = -32.45042822 Ry
Harris-Foulkes estimate = -32.45042823 Ry Harris-Foulkes estimate = -32.45042823 Ry
@ -506,7 +506,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.635E-03 0.000E+00 negative rho (up, down): 7.635E-03 0.000E+00
total cpu time spent up to now is 6.3 secs total cpu time spent up to now is 7.7 secs
total energy = -32.45042825 Ry total energy = -32.45042825 Ry
Harris-Foulkes estimate = -32.45042826 Ry Harris-Foulkes estimate = -32.45042826 Ry
@ -518,7 +518,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.634E-03 0.000E+00 negative rho (up, down): 7.634E-03 0.000E+00
total cpu time spent up to now is 6.5 secs total cpu time spent up to now is 8.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -546,7 +546,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.634E-03 0.000E+00 negative rho (up, down): 7.634E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.00631809 -0.00631809 -0.00631809 atom 2 type 2 force = -0.00631809 -0.00631809 -0.00631809
@ -564,7 +564,7 @@ H 1.137353334 -1.137353334 -1.137353334
CASE: energy _new < energy _old CASE: energy _new < energy _old
new trust radius = 0.0144278664 bohr new trust radius = 0.0144278665 bohr
new conv_thr = 0.0000000063 Ry new conv_thr = 0.0000000063 Ry
@ -586,9 +586,9 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 8.089E-03 0.000E+00 negative rho (up, down): 8.089E-03 0.000E+00
total cpu time spent up to now is 6.9 secs total cpu time spent up to now is 8.5 secs
per-process dynamical memory: 33.6 Mb per-process dynamical memory: 33.1 Mb
Self-consistent Calculation Self-consistent Calculation
@ -598,7 +598,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.942E-03 0.000E+00 negative rho (up, down): 7.942E-03 0.000E+00
total cpu time spent up to now is 7.2 secs total cpu time spent up to now is 8.8 secs
total energy = -32.45065593 Ry total energy = -32.45065593 Ry
Harris-Foulkes estimate = -32.45076557 Ry Harris-Foulkes estimate = -32.45076557 Ry
@ -610,7 +610,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.918E-03 0.000E+00 negative rho (up, down): 7.918E-03 0.000E+00
total cpu time spent up to now is 7.4 secs total cpu time spent up to now is 9.1 secs
total energy = -32.45070228 Ry total energy = -32.45070228 Ry
Harris-Foulkes estimate = -32.45075422 Ry Harris-Foulkes estimate = -32.45075422 Ry
@ -622,7 +622,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.884E-03 0.000E+00 negative rho (up, down): 7.884E-03 0.000E+00
total cpu time spent up to now is 7.6 secs total cpu time spent up to now is 9.3 secs
total energy = -32.45072356 Ry total energy = -32.45072356 Ry
Harris-Foulkes estimate = -32.45072332 Ry Harris-Foulkes estimate = -32.45072332 Ry
@ -634,7 +634,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.884E-03 0.000E+00 negative rho (up, down): 7.884E-03 0.000E+00
total cpu time spent up to now is 7.8 secs total cpu time spent up to now is 9.6 secs
total energy = -32.45072378 Ry total energy = -32.45072378 Ry
Harris-Foulkes estimate = -32.45072378 Ry Harris-Foulkes estimate = -32.45072378 Ry
@ -646,7 +646,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.882E-03 0.000E+00 negative rho (up, down): 7.882E-03 0.000E+00
total cpu time spent up to now is 8.0 secs total cpu time spent up to now is 9.8 secs
End of self-consistent calculation End of self-consistent calculation
@ -674,7 +674,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.882E-03 0.000E+00 negative rho (up, down): 7.882E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00045037 0.00045037 0.00045037 atom 2 type 2 force = 0.00045037 0.00045037 0.00045037
@ -714,9 +714,9 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.853E-03 0.000E+00 negative rho (up, down): 7.853E-03 0.000E+00
total cpu time spent up to now is 8.4 secs total cpu time spent up to now is 10.3 secs
per-process dynamical memory: 33.6 Mb per-process dynamical memory: 33.1 Mb
Self-consistent Calculation Self-consistent Calculation
@ -732,7 +732,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.862E-03 0.000E+00 negative rho (up, down): 7.862E-03 0.000E+00
total cpu time spent up to now is 8.7 secs total cpu time spent up to now is 10.7 secs
total energy = -32.45072492 Ry total energy = -32.45072492 Ry
Harris-Foulkes estimate = -32.45072568 Ry Harris-Foulkes estimate = -32.45072568 Ry
@ -744,7 +744,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.863E-03 0.000E+00 negative rho (up, down): 7.863E-03 0.000E+00
total cpu time spent up to now is 8.9 secs total cpu time spent up to now is 11.0 secs
total energy = -32.45072515 Ry total energy = -32.45072515 Ry
Harris-Foulkes estimate = -32.45072540 Ry Harris-Foulkes estimate = -32.45072540 Ry
@ -756,7 +756,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.865E-03 0.000E+00 negative rho (up, down): 7.865E-03 0.000E+00
total cpu time spent up to now is 9.1 secs total cpu time spent up to now is 11.2 secs
total energy = -32.45072526 Ry total energy = -32.45072526 Ry
Harris-Foulkes estimate = -32.45072525 Ry Harris-Foulkes estimate = -32.45072525 Ry
@ -768,7 +768,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.865E-03 0.000E+00 negative rho (up, down): 7.865E-03 0.000E+00
total cpu time spent up to now is 9.3 secs total cpu time spent up to now is 11.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -787,7 +787,7 @@ H 1.129577672 -1.129577672 -1.129577672
The total energy is the sum of the following terms: The total energy is the sum of the following terms:
one-electron contribution = -77.29055136 Ry one-electron contribution = -77.29055136 Ry
hartree contribution = 36.75857299 Ry hartree contribution = 36.75857298 Ry
xc contribution = -7.81537799 Ry xc contribution = -7.81537799 Ry
ewald contribution = 24.20077179 Ry ewald contribution = 24.20077179 Ry
one-center paw contrib. = -8.30414068 Ry one-center paw contrib. = -8.30414068 Ry
@ -796,7 +796,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.865E-03 0.000E+00 negative rho (up, down): 7.865E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.00000621 -0.00000621 -0.00000621 atom 2 type 2 force = -0.00000621 -0.00000621 -0.00000621
@ -826,54 +826,54 @@ End final coordinates
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.83s CPU 0.62s WALL ( 1 calls) init_run : 0.69s CPU 0.70s WALL ( 1 calls)
electrons : 15.40s CPU 6.95s WALL ( 5 calls) electrons : 8.33s CPU 8.41s WALL ( 5 calls)
update_pot : 1.19s CPU 0.66s WALL ( 4 calls) update_pot : 0.80s CPU 0.82s WALL ( 4 calls)
forces : 1.13s CPU 0.74s WALL ( 5 calls) forces : 0.89s CPU 0.90s WALL ( 5 calls)
Called by init_run: Called by init_run:
wfcinit : 0.03s CPU 0.02s WALL ( 1 calls) wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.27s CPU 0.13s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 1.94s CPU 1.70s WALL ( 32 calls) c_bands : 1.60s CPU 1.62s WALL ( 32 calls)
sum_band : 3.80s CPU 1.12s WALL ( 32 calls) sum_band : 1.30s CPU 1.31s WALL ( 32 calls)
v_of_rho : 3.73s CPU 2.43s WALL ( 36 calls) v_of_rho : 2.74s CPU 2.74s WALL ( 36 calls)
newd : 2.07s CPU 0.53s WALL ( 36 calls) newd : 0.92s CPU 0.94s WALL ( 36 calls)
PAW_pot : 5.26s CPU 1.50s WALL ( 40 calls) PAW_pot : 2.41s CPU 2.41s WALL ( 40 calls)
mix_rho : 0.14s CPU 0.14s WALL ( 32 calls) mix_rho : 0.13s CPU 0.13s WALL ( 32 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.19s CPU 0.05s WALL ( 69 calls) init_us_2 : 0.05s CPU 0.06s WALL ( 69 calls)
regterg : 1.78s CPU 1.65s WALL ( 32 calls) regterg : 1.56s CPU 1.56s WALL ( 32 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls)
addusdens : 2.42s CPU 0.63s WALL ( 32 calls) addusdens : 0.89s CPU 0.89s WALL ( 32 calls)
Called by *egterg: Called by *egterg:
h_psi : 1.52s CPU 1.42s WALL ( 116 calls) h_psi : 1.31s CPU 1.31s WALL ( 116 calls)
s_psi : 0.03s CPU 0.03s WALL ( 116 calls) s_psi : 0.04s CPU 0.04s WALL ( 116 calls)
g_psi : 0.01s CPU 0.01s WALL ( 83 calls) g_psi : 0.01s CPU 0.01s WALL ( 83 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 110 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 110 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 1.51s CPU 1.41s WALL ( 116 calls) h_psi:pot : 1.30s CPU 1.30s WALL ( 116 calls)
h_psi:calbec : 0.06s CPU 0.06s WALL ( 116 calls) h_psi:calbec : 0.06s CPU 0.06s WALL ( 116 calls)
vloc_psi : 1.42s CPU 1.32s WALL ( 116 calls) vloc_psi : 1.20s CPU 1.21s WALL ( 116 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 116 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 116 calls)
General routines General routines
calbec : 0.19s CPU 0.09s WALL ( 172 calls) calbec : 0.09s CPU 0.10s WALL ( 172 calls)
fft : 1.96s CPU 1.20s WALL ( 530 calls) fft : 1.27s CPU 1.28s WALL ( 530 calls)
fftw : 1.96s CPU 1.34s WALL ( 916 calls) fftw : 1.26s CPU 1.26s WALL ( 916 calls)
davcio : 0.00s CPU 0.00s WALL ( 5 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls)
PWSCF : 19.61s CPU 9.48s WALL PWSCF : 11.38s CPU 11.68s WALL
This run was terminated on: 19:17:52 2Oct2016 This run was terminated on: 20:19:20 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

170
test-suite/pw_cluster/benchmark.out.SVN.inp=cluster3.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:17:52 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:21
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from cluster3.in Reading input from cluster3.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -104,7 +104,7 @@
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45) Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 17.33Mb Estimated max dynamical RAM per process > 17.33MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.000894 Check: negative starting charge= -0.000894
@ -114,9 +114,9 @@
negative rho (up, down): 8.935E-04 0.000E+00 negative rho (up, down): 8.935E-04 0.000E+00
Starting wfc are 6 randomized atomic wfcs + 2 random wfc Starting wfc are 6 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 16.5 Mb per-process dynamical memory: 16.1 Mb
Self-consistent Calculation Self-consistent Calculation
@ -126,7 +126,7 @@
negative rho (up, down): 3.331E-03 0.000E+00 negative rho (up, down): 3.331E-03 0.000E+00
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.2 secs
total energy = -43.77713393 Ry total energy = -43.77713393 Ry
Harris-Foulkes estimate = -44.16053204 Ry Harris-Foulkes estimate = -44.16053204 Ry
@ -138,7 +138,7 @@
negative rho (up, down): 4.076E-03 0.000E+00 negative rho (up, down): 4.076E-03 0.000E+00
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.5 secs
total energy = -43.88833879 Ry total energy = -43.88833879 Ry
Harris-Foulkes estimate = -44.11204889 Ry Harris-Foulkes estimate = -44.11204889 Ry
@ -150,7 +150,7 @@
negative rho (up, down): 5.860E-03 0.000E+00 negative rho (up, down): 5.860E-03 0.000E+00
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 1.7 secs
total energy = -43.98510399 Ry total energy = -43.98510399 Ry
Harris-Foulkes estimate = -43.98699980 Ry Harris-Foulkes estimate = -43.98699980 Ry
@ -162,7 +162,7 @@
negative rho (up, down): 5.669E-03 0.000E+00 negative rho (up, down): 5.669E-03 0.000E+00
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 2.0 secs
total energy = -43.98709781 Ry total energy = -43.98709781 Ry
Harris-Foulkes estimate = -43.98719732 Ry Harris-Foulkes estimate = -43.98719732 Ry
@ -174,7 +174,7 @@
negative rho (up, down): 5.740E-03 0.000E+00 negative rho (up, down): 5.740E-03 0.000E+00
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.3 secs
total energy = -43.98710344 Ry total energy = -43.98710344 Ry
Harris-Foulkes estimate = -43.98711869 Ry Harris-Foulkes estimate = -43.98711869 Ry
@ -186,7 +186,7 @@
negative rho (up, down): 5.760E-03 0.000E+00 negative rho (up, down): 5.760E-03 0.000E+00
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.5 secs
total energy = -43.98710722 Ry total energy = -43.98710722 Ry
Harris-Foulkes estimate = -43.98710778 Ry Harris-Foulkes estimate = -43.98710778 Ry
@ -198,7 +198,7 @@
negative rho (up, down): 5.769E-03 0.000E+00 negative rho (up, down): 5.769E-03 0.000E+00
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 2.8 secs
End of self-consistent calculation End of self-consistent calculation
@ -226,7 +226,7 @@
negative rho (up, down): 5.769E-03 0.000E+00 negative rho (up, down): 5.769E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.15869126 atom 1 type 1 force = 0.00000000 0.00000000 -0.15869126
atom 2 type 2 force = 0.07176222 0.07176222 0.07934563 atom 2 type 2 force = 0.07176222 0.07176222 0.07934563
@ -259,9 +259,9 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.620E-03 0.000E+00 negative rho (up, down): 4.620E-03 0.000E+00
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.3 secs
per-process dynamical memory: 34.0 Mb per-process dynamical memory: 33.6 Mb
Self-consistent Calculation Self-consistent Calculation
@ -271,7 +271,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.536E-03 0.000E+00 negative rho (up, down): 4.536E-03 0.000E+00
total cpu time spent up to now is 3.1 secs total cpu time spent up to now is 3.7 secs
total energy = -43.99389410 Ry total energy = -43.99389410 Ry
Harris-Foulkes estimate = -44.00232073 Ry Harris-Foulkes estimate = -44.00232073 Ry
@ -283,7 +283,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.620E-03 0.000E+00 negative rho (up, down): 4.620E-03 0.000E+00
total cpu time spent up to now is 3.3 secs total cpu time spent up to now is 4.0 secs
total energy = -43.99644034 Ry total energy = -43.99644034 Ry
Harris-Foulkes estimate = -44.00283905 Ry Harris-Foulkes estimate = -44.00283905 Ry
@ -295,7 +295,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.825E-03 0.000E+00 negative rho (up, down): 4.825E-03 0.000E+00
total cpu time spent up to now is 3.5 secs total cpu time spent up to now is 4.2 secs
total energy = -43.99909264 Ry total energy = -43.99909264 Ry
Harris-Foulkes estimate = -43.99909367 Ry Harris-Foulkes estimate = -43.99909367 Ry
@ -307,7 +307,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.817E-03 0.000E+00 negative rho (up, down): 4.817E-03 0.000E+00
total cpu time spent up to now is 3.8 secs total cpu time spent up to now is 4.5 secs
total energy = -43.99912712 Ry total energy = -43.99912712 Ry
Harris-Foulkes estimate = -43.99912779 Ry Harris-Foulkes estimate = -43.99912779 Ry
@ -319,7 +319,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.819E-03 0.000E+00 negative rho (up, down): 4.819E-03 0.000E+00
total cpu time spent up to now is 4.0 secs total cpu time spent up to now is 4.7 secs
total energy = -43.99912744 Ry total energy = -43.99912744 Ry
Harris-Foulkes estimate = -43.99912746 Ry Harris-Foulkes estimate = -43.99912746 Ry
@ -331,7 +331,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.819E-03 0.000E+00 negative rho (up, down): 4.819E-03 0.000E+00
total cpu time spent up to now is 4.2 secs total cpu time spent up to now is 5.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -359,7 +359,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.819E-03 0.000E+00 negative rho (up, down): 4.819E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00526856 atom 1 type 1 force = 0.00000000 0.00000000 0.00526856
atom 2 type 2 force = -0.01923100 -0.01923100 -0.00263428 atom 2 type 2 force = -0.01923100 -0.01923100 -0.00263428
@ -393,9 +393,9 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.971E-03 0.000E+00 negative rho (up, down): 4.971E-03 0.000E+00
total cpu time spent up to now is 4.6 secs total cpu time spent up to now is 5.5 secs
per-process dynamical memory: 34.0 Mb per-process dynamical memory: 33.6 Mb
Self-consistent Calculation Self-consistent Calculation
@ -405,7 +405,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.981E-03 0.000E+00 negative rho (up, down): 4.981E-03 0.000E+00
total cpu time spent up to now is 4.8 secs total cpu time spent up to now is 5.8 secs
total energy = -43.99988461 Ry total energy = -43.99988461 Ry
Harris-Foulkes estimate = -43.99999514 Ry Harris-Foulkes estimate = -43.99999514 Ry
@ -417,7 +417,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.977E-03 0.000E+00 negative rho (up, down): 4.977E-03 0.000E+00
total cpu time spent up to now is 5.1 secs total cpu time spent up to now is 6.0 secs
total energy = -43.99991740 Ry total energy = -43.99991740 Ry
Harris-Foulkes estimate = -43.99999911 Ry Harris-Foulkes estimate = -43.99999911 Ry
@ -429,7 +429,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.969E-03 0.000E+00 negative rho (up, down): 4.969E-03 0.000E+00
total cpu time spent up to now is 5.3 secs total cpu time spent up to now is 6.3 secs
total energy = -43.99995326 Ry total energy = -43.99995326 Ry
Harris-Foulkes estimate = -43.99995343 Ry Harris-Foulkes estimate = -43.99995343 Ry
@ -441,7 +441,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.971E-03 0.000E+00 negative rho (up, down): 4.971E-03 0.000E+00
total cpu time spent up to now is 5.5 secs total cpu time spent up to now is 6.5 secs
total energy = -43.99995390 Ry total energy = -43.99995390 Ry
Harris-Foulkes estimate = -43.99995390 Ry Harris-Foulkes estimate = -43.99995390 Ry
@ -453,7 +453,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.972E-03 0.000E+00 negative rho (up, down): 4.972E-03 0.000E+00
total cpu time spent up to now is 5.7 secs total cpu time spent up to now is 6.8 secs
End of self-consistent calculation End of self-consistent calculation
@ -481,7 +481,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.972E-03 0.000E+00 negative rho (up, down): 4.972E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.01141129 atom 1 type 1 force = 0.00000000 0.00000000 -0.01141129
atom 2 type 2 force = -0.00724613 -0.00724613 0.00570565 atom 2 type 2 force = -0.00724613 -0.00724613 0.00570565
@ -515,9 +515,9 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.045E-03 0.000E+00 negative rho (up, down): 5.045E-03 0.000E+00
total cpu time spent up to now is 6.1 secs total cpu time spent up to now is 7.3 secs
per-process dynamical memory: 34.0 Mb per-process dynamical memory: 33.6 Mb
Self-consistent Calculation Self-consistent Calculation
@ -527,7 +527,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.032E-03 0.000E+00 negative rho (up, down): 5.032E-03 0.000E+00
total cpu time spent up to now is 6.4 secs total cpu time spent up to now is 7.6 secs
total energy = -44.00026817 Ry total energy = -44.00026817 Ry
Harris-Foulkes estimate = -44.00027972 Ry Harris-Foulkes estimate = -44.00027972 Ry
@ -539,7 +539,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.027E-03 0.000E+00 negative rho (up, down): 5.027E-03 0.000E+00
total cpu time spent up to now is 6.6 secs total cpu time spent up to now is 7.8 secs
total energy = -44.00027304 Ry total energy = -44.00027304 Ry
Harris-Foulkes estimate = -44.00028315 Ry Harris-Foulkes estimate = -44.00028315 Ry
@ -551,7 +551,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.023E-03 0.000E+00 negative rho (up, down): 5.023E-03 0.000E+00
total cpu time spent up to now is 6.8 secs total cpu time spent up to now is 8.1 secs
total energy = -44.00027833 Ry total energy = -44.00027833 Ry
Harris-Foulkes estimate = -44.00027879 Ry Harris-Foulkes estimate = -44.00027879 Ry
@ -563,7 +563,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.024E-03 0.000E+00 negative rho (up, down): 5.024E-03 0.000E+00
total cpu time spent up to now is 7.0 secs total cpu time spent up to now is 8.3 secs
total energy = -44.00027869 Ry total energy = -44.00027869 Ry
Harris-Foulkes estimate = -44.00027868 Ry Harris-Foulkes estimate = -44.00027868 Ry
@ -575,7 +575,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.024E-03 0.000E+00 negative rho (up, down): 5.024E-03 0.000E+00
total cpu time spent up to now is 7.2 secs total cpu time spent up to now is 8.6 secs
End of self-consistent calculation End of self-consistent calculation
@ -603,7 +603,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.024E-03 0.000E+00 negative rho (up, down): 5.024E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.01699167 atom 1 type 1 force = 0.00000000 0.00000000 -0.01699167
atom 2 type 2 force = -0.00019893 -0.00019893 0.00849583 atom 2 type 2 force = -0.00019893 -0.00019893 0.00849583
@ -637,9 +637,9 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.036E-03 0.000E+00 negative rho (up, down): 5.036E-03 0.000E+00
total cpu time spent up to now is 7.5 secs total cpu time spent up to now is 9.1 secs
per-process dynamical memory: 34.0 Mb per-process dynamical memory: 33.6 Mb
Self-consistent Calculation Self-consistent Calculation
@ -649,7 +649,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.009E-03 0.000E+00 negative rho (up, down): 5.009E-03 0.000E+00
total cpu time spent up to now is 7.8 secs total cpu time spent up to now is 9.4 secs
total energy = -44.00050023 Ry total energy = -44.00050023 Ry
Harris-Foulkes estimate = -44.00049421 Ry Harris-Foulkes estimate = -44.00049421 Ry
@ -661,7 +661,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.004E-03 0.000E+00 negative rho (up, down): 5.004E-03 0.000E+00
total cpu time spent up to now is 8.0 secs total cpu time spent up to now is 9.6 secs
total energy = -44.00050198 Ry total energy = -44.00050198 Ry
Harris-Foulkes estimate = -44.00050229 Ry Harris-Foulkes estimate = -44.00050229 Ry
@ -673,7 +673,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.002E-03 0.000E+00 negative rho (up, down): 5.002E-03 0.000E+00
total cpu time spent up to now is 8.2 secs total cpu time spent up to now is 9.9 secs
total energy = -44.00050253 Ry total energy = -44.00050253 Ry
Harris-Foulkes estimate = -44.00050310 Ry Harris-Foulkes estimate = -44.00050310 Ry
@ -685,7 +685,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.002E-03 0.000E+00 negative rho (up, down): 5.002E-03 0.000E+00
total cpu time spent up to now is 8.4 secs total cpu time spent up to now is 10.1 secs
total energy = -44.00050283 Ry total energy = -44.00050283 Ry
Harris-Foulkes estimate = -44.00050283 Ry Harris-Foulkes estimate = -44.00050283 Ry
@ -697,7 +697,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.002E-03 0.000E+00 negative rho (up, down): 5.002E-03 0.000E+00
total cpu time spent up to now is 8.6 secs total cpu time spent up to now is 10.4 secs
End of self-consistent calculation End of self-consistent calculation
@ -725,7 +725,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.002E-03 0.000E+00 negative rho (up, down): 5.002E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.01305894 atom 1 type 1 force = 0.00000000 0.00000000 -0.01305894
atom 2 type 2 force = 0.00250104 0.00250104 0.00652947 atom 2 type 2 force = 0.00250104 0.00250104 0.00652947
@ -759,9 +759,9 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.975E-03 0.000E+00 negative rho (up, down): 4.975E-03 0.000E+00
total cpu time spent up to now is 9.0 secs total cpu time spent up to now is 10.9 secs
per-process dynamical memory: 34.0 Mb per-process dynamical memory: 33.6 Mb
Self-consistent Calculation Self-consistent Calculation
@ -771,7 +771,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.948E-03 0.000E+00 negative rho (up, down): 4.948E-03 0.000E+00
total cpu time spent up to now is 9.3 secs total cpu time spent up to now is 11.2 secs
total energy = -44.00060028 Ry total energy = -44.00060028 Ry
Harris-Foulkes estimate = -44.00061431 Ry Harris-Foulkes estimate = -44.00061431 Ry
@ -783,7 +783,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.948E-03 0.000E+00 negative rho (up, down): 4.948E-03 0.000E+00
total cpu time spent up to now is 9.5 secs total cpu time spent up to now is 11.4 secs
total energy = -44.00060614 Ry total energy = -44.00060614 Ry
Harris-Foulkes estimate = -44.00062013 Ry Harris-Foulkes estimate = -44.00062013 Ry
@ -795,7 +795,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.947E-03 0.000E+00 negative rho (up, down): 4.947E-03 0.000E+00
total cpu time spent up to now is 9.7 secs total cpu time spent up to now is 11.7 secs
total energy = -44.00061296 Ry total energy = -44.00061296 Ry
Harris-Foulkes estimate = -44.00061282 Ry Harris-Foulkes estimate = -44.00061282 Ry
@ -807,7 +807,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.947E-03 0.000E+00 negative rho (up, down): 4.947E-03 0.000E+00
total cpu time spent up to now is 9.9 secs total cpu time spent up to now is 11.9 secs
total energy = -44.00061313 Ry total energy = -44.00061313 Ry
Harris-Foulkes estimate = -44.00061313 Ry Harris-Foulkes estimate = -44.00061313 Ry
@ -819,7 +819,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.946E-03 0.000E+00 negative rho (up, down): 4.946E-03 0.000E+00
total cpu time spent up to now is 10.1 secs total cpu time spent up to now is 12.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -847,7 +847,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.946E-03 0.000E+00 negative rho (up, down): 4.946E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.00335274 atom 1 type 1 force = 0.00000000 0.00000000 -0.00335274
atom 2 type 2 force = 0.00166614 0.00166614 0.00167637 atom 2 type 2 force = 0.00166614 0.00166614 0.00167637
@ -859,7 +859,7 @@ H -1.028292886 -1.028292886 1.124227428
number of bfgs steps = 5 number of bfgs steps = 5
energy old = -44.0005028356 Ry energy old = -44.0005028356 Ry
energy new = -44.0006131289 Ry energy new = -44.0006131288 Ry
CASE: energy _new < energy _old CASE: energy _new < energy _old
@ -881,9 +881,9 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.932E-03 0.000E+00 negative rho (up, down): 4.932E-03 0.000E+00
total cpu time spent up to now is 10.4 secs total cpu time spent up to now is 12.6 secs
per-process dynamical memory: 34.0 Mb per-process dynamical memory: 33.6 Mb
Self-consistent Calculation Self-consistent Calculation
@ -899,7 +899,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.928E-03 0.000E+00 negative rho (up, down): 4.928E-03 0.000E+00
total cpu time spent up to now is 10.7 secs total cpu time spent up to now is 13.0 secs
total energy = -44.00061989 Ry total energy = -44.00061989 Ry
Harris-Foulkes estimate = -44.00062235 Ry Harris-Foulkes estimate = -44.00062235 Ry
@ -911,7 +911,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.929E-03 0.000E+00 negative rho (up, down): 4.929E-03 0.000E+00
total cpu time spent up to now is 10.9 secs total cpu time spent up to now is 13.3 secs
total energy = -44.00062055 Ry total energy = -44.00062055 Ry
Harris-Foulkes estimate = -44.00062210 Ry Harris-Foulkes estimate = -44.00062210 Ry
@ -923,7 +923,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.930E-03 0.000E+00 negative rho (up, down): 4.930E-03 0.000E+00
total cpu time spent up to now is 11.2 secs total cpu time spent up to now is 13.5 secs
total energy = -44.00062122 Ry total energy = -44.00062122 Ry
Harris-Foulkes estimate = -44.00062122 Ry Harris-Foulkes estimate = -44.00062122 Ry
@ -935,7 +935,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.929E-03 0.000E+00 negative rho (up, down): 4.929E-03 0.000E+00
total cpu time spent up to now is 11.4 secs total cpu time spent up to now is 13.7 secs
End of self-consistent calculation End of self-consistent calculation
@ -963,7 +963,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.929E-03 0.000E+00 negative rho (up, down): 4.929E-03 0.000E+00
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.00046536 atom 1 type 1 force = 0.00000000 0.00000000 -0.00046536
atom 2 type 2 force = 0.00039591 0.00039591 0.00023268 atom 2 type 2 force = 0.00039591 0.00039591 0.00023268
@ -989,54 +989,54 @@ End final coordinates
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.83s CPU 0.61s WALL ( 1 calls) init_run : 0.67s CPU 0.69s WALL ( 1 calls)
electrons : 17.52s CPU 8.33s WALL ( 7 calls) electrons : 9.82s CPU 9.91s WALL ( 7 calls)
update_pot : 1.68s CPU 1.00s WALL ( 6 calls) update_pot : 1.18s CPU 1.23s WALL ( 6 calls)
forces : 1.44s CPU 0.94s WALL ( 7 calls) forces : 1.12s CPU 1.12s WALL ( 7 calls)
Called by init_run: Called by init_run:
wfcinit : 0.03s CPU 0.02s WALL ( 1 calls) wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.26s CPU 0.13s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 2.30s CPU 2.05s WALL ( 38 calls) c_bands : 1.83s CPU 1.84s WALL ( 38 calls)
sum_band : 4.33s CPU 1.35s WALL ( 38 calls) sum_band : 1.52s CPU 1.53s WALL ( 38 calls)
v_of_rho : 4.35s CPU 2.97s WALL ( 44 calls) v_of_rho : 3.33s CPU 3.34s WALL ( 44 calls)
newd : 2.43s CPU 0.63s WALL ( 44 calls) newd : 1.10s CPU 1.12s WALL ( 44 calls)
PAW_pot : 6.00s CPU 1.83s WALL ( 50 calls) PAW_pot : 2.99s CPU 2.99s WALL ( 50 calls)
mix_rho : 0.16s CPU 0.16s WALL ( 38 calls) mix_rho : 0.14s CPU 0.14s WALL ( 38 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.22s CPU 0.06s WALL ( 83 calls) init_us_2 : 0.06s CPU 0.06s WALL ( 83 calls)
regterg : 2.12s CPU 1.99s WALL ( 38 calls) regterg : 1.78s CPU 1.78s WALL ( 38 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 44 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 44 calls)
addusdens : 2.72s CPU 0.73s WALL ( 38 calls) addusdens : 1.03s CPU 1.04s WALL ( 38 calls)
Called by *egterg: Called by *egterg:
h_psi : 1.82s CPU 1.73s WALL ( 155 calls) h_psi : 1.50s CPU 1.50s WALL ( 155 calls)
s_psi : 0.03s CPU 0.03s WALL ( 155 calls) s_psi : 0.03s CPU 0.03s WALL ( 155 calls)
g_psi : 0.01s CPU 0.01s WALL ( 116 calls) g_psi : 0.01s CPU 0.01s WALL ( 116 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 147 calls) rdiaghg : 0.02s CPU 0.02s WALL ( 147 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 1.81s CPU 1.72s WALL ( 155 calls) h_psi:pot : 1.49s CPU 1.50s WALL ( 155 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 155 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 155 calls)
vloc_psi : 1.73s CPU 1.64s WALL ( 155 calls) vloc_psi : 1.41s CPU 1.41s WALL ( 155 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 155 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 155 calls)
General routines General routines
calbec : 0.18s CPU 0.08s WALL ( 227 calls) calbec : 0.09s CPU 0.09s WALL ( 227 calls)
fft : 2.18s CPU 1.50s WALL ( 658 calls) fft : 1.58s CPU 1.58s WALL ( 658 calls)
fftw : 2.26s CPU 1.62s WALL ( 1072 calls) fftw : 1.48s CPU 1.48s WALL ( 1072 calls)
davcio : 0.00s CPU 0.00s WALL ( 7 calls) davcio : 0.00s CPU 0.00s WALL ( 7 calls)
PWSCF : 22.85s CPU 11.51s WALL PWSCF : 13.65s CPU 13.96s WALL
This run was terminated on: 19:18: 4 2Oct2016 This run was terminated on: 20:19:34 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

64
test-suite/pw_cluster/benchmark.out.SVN.inp=cluster4.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 4 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:35
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from cluster4.in Reading input from cluster4.in
Warning: card &IONS ignored Warning: card &IONS ignored
Warning: card / ignored Warning: card / ignored
@ -105,7 +105,7 @@ Warning: card / ignored
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45) Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 17.48Mb Estimated max dynamical RAM per process > 17.48MB
Check: negative/imaginary core charge= -0.000005 0.000000 Check: negative/imaginary core charge= -0.000005 0.000000
@ -117,9 +117,9 @@ Warning: card / ignored
negative rho (up, down): 4.822E-04 0.000E+00 negative rho (up, down): 4.822E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 17.6 Mb per-process dynamical memory: 16.4 Mb
Self-consistent Calculation Self-consistent Calculation
@ -129,7 +129,7 @@ Warning: card / ignored
negative rho (up, down): 3.120E-03 0.000E+00 negative rho (up, down): 3.120E-03 0.000E+00
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.2 secs
total energy = -31.86813420 Ry total energy = -31.86813420 Ry
Harris-Foulkes estimate = -33.54242447 Ry Harris-Foulkes estimate = -33.54242447 Ry
@ -141,7 +141,7 @@ Warning: card / ignored
negative rho (up, down): 5.692E-03 0.000E+00 negative rho (up, down): 5.692E-03 0.000E+00
total cpu time spent up to now is 1.2 secs total cpu time spent up to now is 1.4 secs
total energy = -32.47175832 Ry total energy = -32.47175832 Ry
Harris-Foulkes estimate = -32.84533000 Ry Harris-Foulkes estimate = -32.84533000 Ry
@ -153,7 +153,7 @@ Warning: card / ignored
negative rho (up, down): 1.206E-02 0.000E+00 negative rho (up, down): 1.206E-02 0.000E+00
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.7 secs
total energy = -32.60338806 Ry total energy = -32.60338806 Ry
Harris-Foulkes estimate = -32.60993386 Ry Harris-Foulkes estimate = -32.60993386 Ry
@ -165,7 +165,7 @@ Warning: card / ignored
negative rho (up, down): 1.018E-02 0.000E+00 negative rho (up, down): 1.018E-02 0.000E+00
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 1.9 secs
total energy = -32.60522575 Ry total energy = -32.60522575 Ry
Harris-Foulkes estimate = -32.60594073 Ry Harris-Foulkes estimate = -32.60594073 Ry
@ -177,7 +177,7 @@ Warning: card / ignored
negative rho (up, down): 1.072E-02 0.000E+00 negative rho (up, down): 1.072E-02 0.000E+00
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.2 secs
total energy = -32.60537749 Ry total energy = -32.60537749 Ry
Harris-Foulkes estimate = -32.60539844 Ry Harris-Foulkes estimate = -32.60539844 Ry
@ -189,7 +189,7 @@ Warning: card / ignored
negative rho (up, down): 1.074E-02 0.000E+00 negative rho (up, down): 1.074E-02 0.000E+00
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.5 secs
total energy = -32.60538246 Ry total energy = -32.60538246 Ry
Harris-Foulkes estimate = -32.60538349 Ry Harris-Foulkes estimate = -32.60538349 Ry
@ -201,7 +201,7 @@ Warning: card / ignored
negative rho (up, down): 1.074E-02 0.000E+00 negative rho (up, down): 1.074E-02 0.000E+00
total cpu time spent up to now is 2.3 secs total cpu time spent up to now is 2.7 secs
End of self-consistent calculation End of self-consistent calculation
@ -253,52 +253,52 @@ Warning: card / ignored
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.80s CPU 0.57s WALL ( 1 calls) init_run : 0.64s CPU 0.65s WALL ( 1 calls)
electrons : 3.34s CPU 1.47s WALL ( 1 calls) electrons : 1.81s CPU 1.82s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.03s CPU 0.02s WALL ( 1 calls) wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.26s CPU 0.13s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.40s CPU 0.35s WALL ( 7 calls) c_bands : 0.33s CPU 0.34s WALL ( 7 calls)
sum_band : 0.83s CPU 0.24s WALL ( 7 calls) sum_band : 0.28s CPU 0.29s WALL ( 7 calls)
v_of_rho : 0.81s CPU 0.53s WALL ( 8 calls) v_of_rho : 0.62s CPU 0.62s WALL ( 8 calls)
newd : 0.47s CPU 0.12s WALL ( 8 calls) newd : 0.21s CPU 0.21s WALL ( 8 calls)
PAW_pot : 1.06s CPU 0.30s WALL ( 8 calls) PAW_pot : 0.48s CPU 0.48s WALL ( 8 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 7 calls) mix_rho : 0.03s CPU 0.03s WALL ( 7 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.04s CPU 0.01s WALL ( 15 calls) init_us_2 : 0.01s CPU 0.01s WALL ( 15 calls)
regterg : 0.36s CPU 0.34s WALL ( 7 calls) regterg : 0.32s CPU 0.32s WALL ( 7 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls)
addusdens : 0.53s CPU 0.14s WALL ( 7 calls) addusdens : 0.19s CPU 0.20s WALL ( 7 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.32s CPU 0.30s WALL ( 25 calls) h_psi : 0.28s CPU 0.29s WALL ( 25 calls)
s_psi : 0.01s CPU 0.01s WALL ( 25 calls) s_psi : 0.01s CPU 0.01s WALL ( 25 calls)
g_psi : 0.00s CPU 0.00s WALL ( 17 calls) g_psi : 0.00s CPU 0.00s WALL ( 17 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.32s CPU 0.30s WALL ( 25 calls) h_psi:pot : 0.28s CPU 0.28s WALL ( 25 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 25 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 25 calls)
vloc_psi : 0.30s CPU 0.28s WALL ( 25 calls) vloc_psi : 0.26s CPU 0.26s WALL ( 25 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 25 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 25 calls)
General routines General routines
calbec : 0.03s CPU 0.02s WALL ( 32 calls) calbec : 0.02s CPU 0.02s WALL ( 32 calls)
fft : 0.39s CPU 0.23s WALL ( 103 calls) fft : 0.25s CPU 0.25s WALL ( 103 calls)
fftw : 0.42s CPU 0.29s WALL ( 200 calls) fftw : 0.28s CPU 0.28s WALL ( 200 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 4.39s CPU 2.30s WALL PWSCF : 2.70s CPU 2.75s WALL
This run was terminated on: 19:18: 6 2Oct2016 This run was terminated on: 20:19:37 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_dft/benchmark.out.SVN.inp=dft1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 6 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:37
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft1.in Reading input from dft1.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -110,7 +110,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.69E-04, avg # of iterations = 1.0 ethr = 8.69E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.83023308 Ry total energy = -15.83023308 Ry
Harris-Foulkes estimate = -15.84661698 Ry Harris-Foulkes estimate = -15.84661698 Ry
@ -179,47 +179,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.05s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.13s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.06s CPU 0.02s WALL ( 6 calls) c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.02s CPU 0.00s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.05s CPU 0.01s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 26 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
cegterg : 0.06s CPU 0.01s WALL ( 12 calls) cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.05s CPU 0.01s WALL ( 36 calls) h_psi : 0.01s CPU 0.01s WALL ( 36 calls)
g_psi : 0.00s CPU 0.00s WALL ( 22 calls) g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.05s CPU 0.01s WALL ( 36 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 36 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls)
vloc_psi : 0.05s CPU 0.01s WALL ( 36 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 36 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 36 calls) calbec : 0.00s CPU 0.00s WALL ( 36 calls)
fft : 0.01s CPU 0.00s WALL ( 67 calls) fft : 0.00s CPU 0.00s WALL ( 67 calls)
fftw : 0.04s CPU 0.01s WALL ( 328 calls) fftw : 0.01s CPU 0.01s WALL ( 328 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.20s CPU 0.09s WALL PWSCF : 0.09s CPU 0.11s WALL
This run was terminated on: 19:18: 6 2Oct2016 This run was terminated on: 20:19:38 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

40
test-suite/pw_dft/benchmark.out.SVN.inp=dft10.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 6 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:38
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft10.in Reading input from dft10.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -114,7 +114,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.15E-03, avg # of iterations = 1.0 ethr = 1.15E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.98975286 Ry total energy = -15.98975286 Ry
Harris-Foulkes estimate = -15.98645692 Ry Harris-Foulkes estimate = -15.98645692 Ry
@ -163,47 +163,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.08s CPU 0.02s WALL ( 1 calls) electrons : 0.02s CPU 0.02s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.04s CPU 0.01s WALL ( 4 calls) c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
sum_band : 0.01s CPU 0.00s WALL ( 4 calls) sum_band : 0.00s CPU 0.00s WALL ( 4 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls) mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 18 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 18 calls)
cegterg : 0.04s CPU 0.01s WALL ( 8 calls) cegterg : 0.01s CPU 0.01s WALL ( 8 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.04s CPU 0.01s WALL ( 26 calls) h_psi : 0.01s CPU 0.01s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 16 calls) g_psi : 0.00s CPU 0.00s WALL ( 16 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 24 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.04s CPU 0.01s WALL ( 26 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 26 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls)
vloc_psi : 0.03s CPU 0.01s WALL ( 26 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 26 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 26 calls) calbec : 0.00s CPU 0.00s WALL ( 26 calls)
fft : 0.01s CPU 0.00s WALL ( 54 calls) fft : 0.00s CPU 0.00s WALL ( 54 calls)
fftw : 0.03s CPU 0.01s WALL ( 234 calls) fftw : 0.01s CPU 0.01s WALL ( 234 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.15s CPU 0.07s WALL PWSCF : 0.08s CPU 0.11s WALL
This run was terminated on: 19:18: 6 2Oct2016 This run was terminated on: 20:19:38 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

44
test-suite/pw_dft/benchmark.out.SVN.inp=dft11.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 6 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:38
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft11.in Reading input from dft11.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -110,7 +110,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.53E-04, avg # of iterations = 1.0 ethr = 8.53E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.81829598 Ry total energy = -15.81829598 Ry
Harris-Foulkes estimate = -15.83700893 Ry Harris-Foulkes estimate = -15.83700893 Ry
@ -171,7 +171,7 @@
The total energy is the sum of the following terms: The total energy is the sum of the following terms:
one-electron contribution = 4.81837856 Ry one-electron contribution = 4.81837856 Ry
hartree contribution = 1.11205090 Ry hartree contribution = 1.11205091 Ry
xc contribution = -4.85232712 Ry xc contribution = -4.85232712 Ry
ewald contribution = -16.89975858 Ry ewald contribution = -16.89975858 Ry
@ -179,47 +179,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.12s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.06s CPU 0.02s WALL ( 6 calls) c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.02s CPU 0.00s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.05s CPU 0.01s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
cegterg : 0.06s CPU 0.01s WALL ( 12 calls) cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.05s CPU 0.01s WALL ( 36 calls) h_psi : 0.01s CPU 0.01s WALL ( 36 calls)
g_psi : 0.00s CPU 0.00s WALL ( 22 calls) g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 32 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.05s CPU 0.01s WALL ( 36 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 36 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls)
vloc_psi : 0.05s CPU 0.01s WALL ( 36 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 36 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 36 calls) calbec : 0.00s CPU 0.00s WALL ( 36 calls)
fft : 0.01s CPU 0.00s WALL ( 67 calls) fft : 0.00s CPU 0.00s WALL ( 67 calls)
fftw : 0.05s CPU 0.01s WALL ( 328 calls) fftw : 0.01s CPU 0.01s WALL ( 328 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.20s CPU 0.09s WALL PWSCF : 0.09s CPU 0.11s WALL
This run was terminated on: 19:18: 7 2Oct2016 This run was terminated on: 20:19:38 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_dft/benchmark.out.SVN.inp=dft2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 7 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:38
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft2.in Reading input from dft2.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -110,7 +110,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.59E-04, avg # of iterations = 1.0 ethr = 8.59E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.81842630 Ry total energy = -15.81842630 Ry
Harris-Foulkes estimate = -15.83426752 Ry Harris-Foulkes estimate = -15.83426752 Ry
@ -169,47 +169,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.10s CPU 0.03s WALL ( 1 calls) electrons : 0.02s CPU 0.03s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.05s CPU 0.01s WALL ( 5 calls) c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
sum_band : 0.01s CPU 0.00s WALL ( 5 calls) sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
v_of_rho : 0.04s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls)
cegterg : 0.05s CPU 0.01s WALL ( 10 calls) cegterg : 0.01s CPU 0.01s WALL ( 10 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.04s CPU 0.01s WALL ( 31 calls) h_psi : 0.01s CPU 0.01s WALL ( 31 calls)
g_psi : 0.00s CPU 0.00s WALL ( 19 calls) g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 27 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 27 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.04s CPU 0.01s WALL ( 31 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 31 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 31 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 31 calls)
vloc_psi : 0.04s CPU 0.01s WALL ( 31 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 31 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 31 calls) calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.01s CPU 0.00s WALL ( 56 calls) fft : 0.00s CPU 0.00s WALL ( 56 calls)
fftw : 0.03s CPU 0.01s WALL ( 278 calls) fftw : 0.01s CPU 0.01s WALL ( 278 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.17s CPU 0.08s WALL PWSCF : 0.08s CPU 0.12s WALL
This run was terminated on: 19:18: 7 2Oct2016 This run was terminated on: 20:19:38 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_dft/benchmark.out.SVN.inp=dft3.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 7 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:38
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft3.in Reading input from dft3.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -110,7 +110,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.29E-04, avg # of iterations = 1.0 ethr = 9.29E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.82240640 Ry total energy = -15.82240640 Ry
Harris-Foulkes estimate = -15.84167543 Ry Harris-Foulkes estimate = -15.84167543 Ry
@ -179,47 +179,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.13s CPU 0.04s WALL ( 1 calls) electrons : 0.04s CPU 0.04s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.06s CPU 0.02s WALL ( 6 calls) c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.02s CPU 0.00s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.05s CPU 0.02s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
cegterg : 0.06s CPU 0.01s WALL ( 12 calls) cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.05s CPU 0.01s WALL ( 36 calls) h_psi : 0.01s CPU 0.01s WALL ( 36 calls)
g_psi : 0.00s CPU 0.00s WALL ( 22 calls) g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 32 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.05s CPU 0.01s WALL ( 36 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 36 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls)
vloc_psi : 0.04s CPU 0.01s WALL ( 36 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 36 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 36 calls) calbec : 0.00s CPU 0.00s WALL ( 36 calls)
fft : 0.01s CPU 0.00s WALL ( 67 calls) fft : 0.00s CPU 0.00s WALL ( 67 calls)
fftw : 0.05s CPU 0.01s WALL ( 330 calls) fftw : 0.01s CPU 0.01s WALL ( 330 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.20s CPU 0.09s WALL PWSCF : 0.09s CPU 0.13s WALL
This run was terminated on: 19:18: 7 2Oct2016 This run was terminated on: 20:19:38 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

44
test-suite/pw_dft/benchmark.out.SVN.inp=dft4.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 7 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:38
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft4.in Reading input from dft4.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -110,7 +110,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.90E-04, avg # of iterations = 1.0 ethr = 7.90E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.77958408 Ry total energy = -15.77958408 Ry
Harris-Foulkes estimate = -15.79995925 Ry Harris-Foulkes estimate = -15.79995925 Ry
@ -179,47 +179,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.12s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.06s CPU 0.01s WALL ( 6 calls) c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.02s CPU 0.00s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.05s CPU 0.01s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 26 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
cegterg : 0.06s CPU 0.01s WALL ( 12 calls) cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.05s CPU 0.01s WALL ( 35 calls) h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls) g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.05s CPU 0.01s WALL ( 35 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 35 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls)
vloc_psi : 0.05s CPU 0.01s WALL ( 35 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 35 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 35 calls) calbec : 0.00s CPU 0.00s WALL ( 35 calls)
fft : 0.01s CPU 0.00s WALL ( 67 calls) fft : 0.00s CPU 0.00s WALL ( 67 calls)
fftw : 0.05s CPU 0.01s WALL ( 330 calls) fftw : 0.01s CPU 0.01s WALL ( 330 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.19s CPU 0.08s WALL PWSCF : 0.08s CPU 0.11s WALL
This run was terminated on: 19:18: 7 2Oct2016 This run was terminated on: 20:19:38 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_dft/benchmark.out.SVN.inp=dft5.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 7 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:39
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft5.in Reading input from dft5.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -110,7 +110,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.71E-04, avg # of iterations = 1.0 ethr = 8.71E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.82683067 Ry total energy = -15.82683067 Ry
Harris-Foulkes estimate = -15.84342801 Ry Harris-Foulkes estimate = -15.84342801 Ry
@ -169,47 +169,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.10s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.03s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.05s CPU 0.01s WALL ( 5 calls) c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
sum_band : 0.01s CPU 0.00s WALL ( 5 calls) sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
v_of_rho : 0.04s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls)
cegterg : 0.04s CPU 0.01s WALL ( 10 calls) cegterg : 0.01s CPU 0.01s WALL ( 10 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.04s CPU 0.01s WALL ( 31 calls) h_psi : 0.01s CPU 0.01s WALL ( 31 calls)
g_psi : 0.00s CPU 0.00s WALL ( 19 calls) g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 27 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 27 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.04s CPU 0.01s WALL ( 31 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 31 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 31 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 31 calls)
vloc_psi : 0.04s CPU 0.01s WALL ( 31 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 31 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 31 calls) calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.01s CPU 0.00s WALL ( 56 calls) fft : 0.00s CPU 0.00s WALL ( 56 calls)
fftw : 0.04s CPU 0.01s WALL ( 274 calls) fftw : 0.01s CPU 0.01s WALL ( 274 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.17s CPU 0.08s WALL PWSCF : 0.08s CPU 0.10s WALL
This run was terminated on: 19:18: 7 2Oct2016 This run was terminated on: 20:19:39 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_dft/benchmark.out.SVN.inp=dft6.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 7 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:39
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft6.in Reading input from dft6.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -114,7 +114,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.03E-03, avg # of iterations = 1.0 ethr = 1.03E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.84760269 Ry total energy = -15.84760269 Ry
Harris-Foulkes estimate = -15.84777538 Ry Harris-Foulkes estimate = -15.84777538 Ry
@ -173,47 +173,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.11s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.03s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.05s CPU 0.01s WALL ( 5 calls) c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
sum_band : 0.01s CPU 0.00s WALL ( 5 calls) sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
v_of_rho : 0.04s CPU 0.01s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls)
cegterg : 0.05s CPU 0.01s WALL ( 10 calls) cegterg : 0.01s CPU 0.01s WALL ( 10 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.04s CPU 0.01s WALL ( 32 calls) h_psi : 0.01s CPU 0.01s WALL ( 32 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls) g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 30 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 30 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.04s CPU 0.01s WALL ( 32 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 32 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 32 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 32 calls)
vloc_psi : 0.04s CPU 0.01s WALL ( 32 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 32 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 32 calls) calbec : 0.00s CPU 0.00s WALL ( 32 calls)
fft : 0.01s CPU 0.00s WALL ( 65 calls) fft : 0.00s CPU 0.00s WALL ( 65 calls)
fftw : 0.04s CPU 0.01s WALL ( 284 calls) fftw : 0.01s CPU 0.01s WALL ( 284 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.18s CPU 0.08s WALL PWSCF : 0.07s CPU 0.10s WALL
This run was terminated on: 19:18: 7 2Oct2016 This run was terminated on: 20:19:39 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

40
test-suite/pw_dft/benchmark.out.SVN.inp=dft7.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 8 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:39
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft7.in Reading input from dft7.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -89,7 +89,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -98,7 +98,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -191,47 +191,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.13s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.06s CPU 0.02s WALL ( 7 calls) c_bands : 0.02s CPU 0.02s WALL ( 7 calls)
sum_band : 0.02s CPU 0.00s WALL ( 7 calls) sum_band : 0.00s CPU 0.00s WALL ( 7 calls)
v_of_rho : 0.04s CPU 0.01s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 30 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 30 calls)
cegterg : 0.06s CPU 0.02s WALL ( 14 calls) cegterg : 0.02s CPU 0.02s WALL ( 14 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.05s CPU 0.01s WALL ( 39 calls) h_psi : 0.01s CPU 0.01s WALL ( 39 calls)
g_psi : 0.00s CPU 0.00s WALL ( 23 calls) g_psi : 0.00s CPU 0.00s WALL ( 23 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 35 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 35 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.05s CPU 0.01s WALL ( 39 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 39 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 39 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 39 calls)
vloc_psi : 0.05s CPU 0.01s WALL ( 39 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 39 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 39 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 39 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 39 calls) calbec : 0.00s CPU 0.00s WALL ( 39 calls)
fft : 0.01s CPU 0.00s WALL ( 78 calls) fft : 0.00s CPU 0.00s WALL ( 78 calls)
fftw : 0.05s CPU 0.01s WALL ( 372 calls) fftw : 0.01s CPU 0.01s WALL ( 372 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.20s CPU 0.09s WALL PWSCF : 0.09s CPU 0.11s WALL
This run was terminated on: 19:18: 8 2Oct2016 This run was terminated on: 20:19:39 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_dft/benchmark.out.SVN.inp=dft8.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 8 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:39
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft8.in Reading input from dft8.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -110,7 +110,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.18E-04, avg # of iterations = 1.0 ethr = 7.18E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.65354218 Ry total energy = -15.65354218 Ry
Harris-Foulkes estimate = -15.68728331 Ry Harris-Foulkes estimate = -15.68728331 Ry
@ -179,47 +179,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.12s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.06s CPU 0.01s WALL ( 6 calls) c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.01s CPU 0.00s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.05s CPU 0.02s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
cegterg : 0.05s CPU 0.01s WALL ( 12 calls) cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.05s CPU 0.01s WALL ( 35 calls) h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls) g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.05s CPU 0.01s WALL ( 35 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 35 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls)
vloc_psi : 0.04s CPU 0.01s WALL ( 35 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 35 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 35 calls) calbec : 0.00s CPU 0.00s WALL ( 35 calls)
fft : 0.01s CPU 0.00s WALL ( 67 calls) fft : 0.00s CPU 0.00s WALL ( 67 calls)
fftw : 0.04s CPU 0.01s WALL ( 330 calls) fftw : 0.01s CPU 0.01s WALL ( 330 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.20s CPU 0.09s WALL PWSCF : 0.08s CPU 0.11s WALL
This run was terminated on: 19:18: 8 2Oct2016 This run was terminated on: 20:19:39 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_dft/benchmark.out.SVN.inp=dft9.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 8 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:39
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dft9.in Reading input from dft9.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -87,7 +87,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -96,7 +96,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -110,7 +110,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.08E-04, avg # of iterations = 1.0 ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.79290409 Ry total energy = -15.79290409 Ry
Harris-Foulkes estimate = -15.81295067 Ry Harris-Foulkes estimate = -15.81295067 Ry
@ -179,47 +179,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.13s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.06s CPU 0.02s WALL ( 6 calls) c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.02s CPU 0.00s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.05s CPU 0.01s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
cegterg : 0.06s CPU 0.01s WALL ( 12 calls) cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.05s CPU 0.01s WALL ( 35 calls) h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls) g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.05s CPU 0.01s WALL ( 35 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 35 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls)
vloc_psi : 0.04s CPU 0.01s WALL ( 35 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 35 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 35 calls) calbec : 0.00s CPU 0.00s WALL ( 35 calls)
fft : 0.01s CPU 0.00s WALL ( 67 calls) fft : 0.00s CPU 0.00s WALL ( 67 calls)
fftw : 0.04s CPU 0.01s WALL ( 332 calls) fftw : 0.01s CPU 0.01s WALL ( 332 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.20s CPU 0.09s WALL PWSCF : 0.09s CPU 0.11s WALL
This run was terminated on: 19:18: 8 2Oct2016 This run was terminated on: 20:19:39 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

94
test-suite/pw_dipole/benchmark.out.SVN.inp=dipole.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18: 8 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:40
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from dipole.in Reading input from dipole.in
Message from routine read_cards : Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card DEPRECATED: no units specified in CELL_PARAMETERS card
@ -125,7 +125,7 @@
Dense grid: 14878 G-vectors FFT dimensions: ( 18, 24, 150) Dense grid: 14878 G-vectors FFT dimensions: ( 18, 24, 150)
Estimated max dynamical RAM per process > 19.12Mb Estimated max dynamical RAM per process > 19.12MB
Check: negative/imaginary core charge= -0.000145 0.000000 Check: negative/imaginary core charge= -0.000145 0.000000
@ -147,9 +147,9 @@
Starting wfc are 26 randomized atomic wfcs Starting wfc are 26 randomized atomic wfcs
total cpu time spent up to now is 2.0 secs total cpu time spent up to now is 2.2 secs
per-process dynamical memory: 23.9 Mb per-process dynamical memory: 24.4 Mb
Self-consistent Calculation Self-consistent Calculation
@ -169,7 +169,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 2.7 secs
total energy = -299.25862285 Ry total energy = -299.25862285 Ry
Harris-Foulkes estimate = -300.99008409 Ry Harris-Foulkes estimate = -300.99008409 Ry
@ -191,7 +191,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.2 secs
total energy = -295.45492746 Ry total energy = -295.45492746 Ry
Harris-Foulkes estimate = -305.85915719 Ry Harris-Foulkes estimate = -305.85915719 Ry
@ -213,7 +213,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 3.2 secs total cpu time spent up to now is 3.8 secs
total energy = -300.45852393 Ry total energy = -300.45852393 Ry
Harris-Foulkes estimate = -300.89952101 Ry Harris-Foulkes estimate = -300.89952101 Ry
@ -235,7 +235,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 3.5 secs total cpu time spent up to now is 4.3 secs
total energy = -300.51620027 Ry total energy = -300.51620027 Ry
Harris-Foulkes estimate = -300.81079446 Ry Harris-Foulkes estimate = -300.81079446 Ry
@ -257,7 +257,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 3.8 secs total cpu time spent up to now is 4.7 secs
total energy = -300.62307026 Ry total energy = -300.62307026 Ry
Harris-Foulkes estimate = -300.76129296 Ry Harris-Foulkes estimate = -300.76129296 Ry
@ -279,7 +279,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 4.1 secs total cpu time spent up to now is 5.2 secs
total energy = -300.63775468 Ry total energy = -300.63775468 Ry
Harris-Foulkes estimate = -300.68855273 Ry Harris-Foulkes estimate = -300.68855273 Ry
@ -301,7 +301,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 4.4 secs total cpu time spent up to now is 5.6 secs
total energy = -300.64363737 Ry total energy = -300.64363737 Ry
Harris-Foulkes estimate = -300.65986194 Ry Harris-Foulkes estimate = -300.65986194 Ry
@ -323,7 +323,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 4.7 secs total cpu time spent up to now is 6.1 secs
total energy = -300.64465410 Ry total energy = -300.64465410 Ry
Harris-Foulkes estimate = -300.65366739 Ry Harris-Foulkes estimate = -300.65366739 Ry
@ -345,7 +345,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 5.0 secs total cpu time spent up to now is 6.5 secs
total energy = -300.64329559 Ry total energy = -300.64329559 Ry
Harris-Foulkes estimate = -300.64795254 Ry Harris-Foulkes estimate = -300.64795254 Ry
@ -367,7 +367,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 5.3 secs total cpu time spent up to now is 7.0 secs
total energy = -300.64320185 Ry total energy = -300.64320185 Ry
Harris-Foulkes estimate = -300.64486837 Ry Harris-Foulkes estimate = -300.64486837 Ry
@ -389,7 +389,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 5.6 secs total cpu time spent up to now is 7.4 secs
total energy = -300.64135734 Ry total energy = -300.64135734 Ry
Harris-Foulkes estimate = -300.64426724 Ry Harris-Foulkes estimate = -300.64426724 Ry
@ -411,7 +411,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 5.9 secs total cpu time spent up to now is 7.9 secs
total energy = -300.64229057 Ry total energy = -300.64229057 Ry
Harris-Foulkes estimate = -300.64243049 Ry Harris-Foulkes estimate = -300.64243049 Ry
@ -433,7 +433,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 6.2 secs total cpu time spent up to now is 8.4 secs
total energy = -300.64212292 Ry total energy = -300.64212292 Ry
Harris-Foulkes estimate = -300.64234800 Ry Harris-Foulkes estimate = -300.64234800 Ry
@ -455,7 +455,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 6.5 secs total cpu time spent up to now is 8.8 secs
total energy = -300.64220198 Ry total energy = -300.64220198 Ry
Harris-Foulkes estimate = -300.64221325 Ry Harris-Foulkes estimate = -300.64221325 Ry
@ -477,7 +477,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 6.9 secs total cpu time spent up to now is 9.3 secs
total energy = -300.64220766 Ry total energy = -300.64220766 Ry
Harris-Foulkes estimate = -300.64221222 Ry Harris-Foulkes estimate = -300.64221222 Ry
@ -499,7 +499,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 7.2 secs total cpu time spent up to now is 9.7 secs
total energy = -300.64220886 Ry total energy = -300.64220886 Ry
Harris-Foulkes estimate = -300.64220858 Ry Harris-Foulkes estimate = -300.64220858 Ry
@ -521,7 +521,7 @@
Total length 40.2352 bohr Total length 40.2352 bohr
total cpu time spent up to now is 7.5 secs total cpu time spent up to now is 10.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -550,51 +550,51 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 2.09s CPU 1.83s WALL ( 1 calls) init_run : 2.02s CPU 2.05s WALL ( 1 calls)
electrons : 12.45s CPU 5.46s WALL ( 1 calls) electrons : 7.64s CPU 7.94s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.07s CPU 0.05s WALL ( 1 calls) wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.38s CPU 0.35s WALL ( 1 calls) potinit : 0.39s CPU 0.39s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 2.17s CPU 2.07s WALL ( 17 calls) c_bands : 2.20s CPU 2.21s WALL ( 17 calls)
sum_band : 6.01s CPU 1.89s WALL ( 17 calls) sum_band : 2.77s CPU 2.91s WALL ( 17 calls)
v_of_rho : 0.44s CPU 0.16s WALL ( 18 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 18 calls)
newd : 3.98s CPU 1.25s WALL ( 18 calls) newd : 2.37s CPU 2.53s WALL ( 18 calls)
mix_rho : 0.16s CPU 0.16s WALL ( 17 calls) mix_rho : 0.17s CPU 0.17s WALL ( 17 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.19s CPU 0.05s WALL ( 35 calls) init_us_2 : 0.06s CPU 0.06s WALL ( 35 calls)
regterg : 1.94s CPU 1.94s WALL ( 17 calls) regterg : 2.07s CPU 2.07s WALL ( 17 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.01s CPU 0.00s WALL ( 17 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls)
addusdens : 4.73s CPU 1.48s WALL ( 17 calls) addusdens : 2.35s CPU 2.49s WALL ( 17 calls)
Called by *egterg: Called by *egterg:
h_psi : 1.35s CPU 1.35s WALL ( 71 calls) h_psi : 1.44s CPU 1.44s WALL ( 71 calls)
s_psi : 0.14s CPU 0.14s WALL ( 71 calls) s_psi : 0.15s CPU 0.15s WALL ( 71 calls)
g_psi : 0.01s CPU 0.01s WALL ( 53 calls) g_psi : 0.01s CPU 0.01s WALL ( 53 calls)
rdiaghg : 0.06s CPU 0.06s WALL ( 70 calls) rdiaghg : 0.07s CPU 0.07s WALL ( 70 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 1.35s CPU 1.35s WALL ( 71 calls) h_psi:pot : 1.43s CPU 1.43s WALL ( 71 calls)
h_psi:calbec : 0.24s CPU 0.24s WALL ( 71 calls) h_psi:calbec : 0.26s CPU 0.26s WALL ( 71 calls)
vloc_psi : 0.97s CPU 0.97s WALL ( 71 calls) vloc_psi : 1.02s CPU 1.02s WALL ( 71 calls)
add_vuspsi : 0.14s CPU 0.14s WALL ( 71 calls) add_vuspsi : 0.15s CPU 0.15s WALL ( 71 calls)
General routines General routines
calbec : 0.49s CPU 0.34s WALL ( 88 calls) calbec : 0.37s CPU 0.37s WALL ( 88 calls)
fft : 0.41s CPU 0.17s WALL ( 107 calls) fft : 0.18s CPU 0.18s WALL ( 107 calls)
fftw : 1.57s CPU 1.05s WALL ( 1210 calls) fftw : 1.10s CPU 1.10s WALL ( 1210 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 14.71s CPU 7.48s WALL PWSCF : 9.84s CPU 10.22s WALL
This run was terminated on: 19:18:16 2Oct2016 This run was terminated on: 20:19:50 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

68
test-suite/pw_electric/benchmark.out.SVN.inp=electric0.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:18:16 Program PWSCF v.6.0 starts on 5Feb2017 at 20:19:50
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from electric0.in Reading input from electric0.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -150,14 +150,14 @@
Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30) Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30)
Estimated max dynamical RAM per process > 34.57Mb Estimated max dynamical RAM per process > 34.57MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 31.99557, renormalised to 32.00000 starting charge 31.99557, renormalised to 32.00000
Starting wfc are random Starting wfc are random
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 31.8 Mb per-process dynamical memory: 31.8 Mb
@ -173,7 +173,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.64E-04, avg # of iterations = 1.6 ethr = 7.64E-04, avg # of iterations = 1.6
total cpu time spent up to now is 17.0 secs total cpu time spent up to now is 17.9 secs
total energy = -62.94681397 Ry total energy = -62.94681397 Ry
Harris-Foulkes estimate = -62.99688781 Ry Harris-Foulkes estimate = -62.99688781 Ry
@ -183,7 +183,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.69E-04, avg # of iterations = 1.0 ethr = 7.69E-04, avg # of iterations = 1.0
total cpu time spent up to now is 20.4 secs total cpu time spent up to now is 21.5 secs
total energy = -62.94551395 Ry total energy = -62.94551395 Ry
Harris-Foulkes estimate = -62.95297288 Ry Harris-Foulkes estimate = -62.95297288 Ry
@ -193,7 +193,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.43E-04, avg # of iterations = 2.0 ethr = 1.43E-04, avg # of iterations = 2.0
total cpu time spent up to now is 24.2 secs total cpu time spent up to now is 25.4 secs
total energy = -62.94963409 Ry total energy = -62.94963409 Ry
Harris-Foulkes estimate = -62.94982715 Ry Harris-Foulkes estimate = -62.94982715 Ry
@ -203,7 +203,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.66E-06, avg # of iterations = 4.0 ethr = 2.66E-06, avg # of iterations = 4.0
total cpu time spent up to now is 31.0 secs total cpu time spent up to now is 32.5 secs
total energy = -62.95043192 Ry total energy = -62.95043192 Ry
Harris-Foulkes estimate = -62.95047428 Ry Harris-Foulkes estimate = -62.95047428 Ry
@ -213,7 +213,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.33E-07, avg # of iterations = 2.1 ethr = 3.33E-07, avg # of iterations = 2.1
total cpu time spent up to now is 35.5 secs total cpu time spent up to now is 37.1 secs
total energy = -62.95044691 Ry total energy = -62.95044691 Ry
Harris-Foulkes estimate = -62.95044676 Ry Harris-Foulkes estimate = -62.95044676 Ry
@ -223,7 +223,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.94E-09, avg # of iterations = 3.6 ethr = 4.94E-09, avg # of iterations = 3.6
total cpu time spent up to now is 41.9 secs total cpu time spent up to now is 43.7 secs
total energy = -62.95044806 Ry total energy = -62.95044806 Ry
Harris-Foulkes estimate = -62.95044799 Ry Harris-Foulkes estimate = -62.95044799 Ry
@ -233,7 +233,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.82E-10, avg # of iterations = 2.2 ethr = 3.82E-10, avg # of iterations = 2.2
total cpu time spent up to now is 46.1 secs total cpu time spent up to now is 48.0 secs
total energy = -62.95044808 Ry total energy = -62.95044808 Ry
Harris-Foulkes estimate = -62.95044808 Ry Harris-Foulkes estimate = -62.95044808 Ry
@ -243,7 +243,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.48E-11, avg # of iterations = 1.8 ethr = 8.48E-11, avg # of iterations = 1.8
total cpu time spent up to now is 49.8 secs total cpu time spent up to now is 51.7 secs
End of self-consistent calculation End of self-consistent calculation
@ -579,47 +579,47 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 4.80s CPU 1.59s WALL ( 1 calls) init_run : 1.65s CPU 1.66s WALL ( 1 calls)
electrons : 144.91s CPU 48.21s WALL ( 1 calls) electrons : 49.80s CPU 50.08s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 4.68s CPU 1.49s WALL ( 1 calls) wfcinit : 1.54s CPU 1.54s WALL ( 1 calls)
potinit : 0.03s CPU 0.02s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 127.07s CPU 43.63s WALL ( 9 calls) c_bands : 45.05s CPU 45.29s WALL ( 9 calls)
sum_band : 17.56s CPU 4.40s WALL ( 9 calls) sum_band : 4.56s CPU 4.57s WALL ( 9 calls)
v_of_rho : 0.26s CPU 0.16s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 2.19s CPU 0.59s WALL ( 1197 calls) init_us_2 : 0.68s CPU 0.70s WALL ( 1197 calls)
cegterg : 123.66s CPU 42.51s WALL ( 567 calls) cegterg : 44.12s CPU 44.34s WALL ( 567 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 114.83s CPU 32.24s WALL ( 2267 calls) h_psi : 33.06s CPU 33.21s WALL ( 2267 calls)
g_psi : 0.24s CPU 0.24s WALL ( 1637 calls) g_psi : 0.26s CPU 0.26s WALL ( 1637 calls)
cdiaghg : 1.99s CPU 1.46s WALL ( 2141 calls) cdiaghg : 1.57s CPU 1.57s WALL ( 2141 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 114.66s CPU 32.09s WALL ( 2267 calls) h_psi:pot : 32.91s CPU 33.05s WALL ( 2267 calls)
h_psi:calbec : 11.55s CPU 3.05s WALL ( 2267 calls) h_psi:calbec : 3.19s CPU 3.20s WALL ( 2267 calls)
vloc_psi : 98.49s CPU 25.40s WALL ( 2267 calls) vloc_psi : 25.88s CPU 26.00s WALL ( 2267 calls)
add_vuspsi : 4.61s CPU 3.63s WALL ( 2267 calls) add_vuspsi : 3.84s CPU 3.85s WALL ( 2267 calls)
General routines General routines
calbec : 11.55s CPU 3.05s WALL ( 2267 calls) calbec : 3.19s CPU 3.19s WALL ( 2267 calls)
fft : 0.14s CPU 0.06s WALL ( 100 calls) fft : 0.06s CPU 0.06s WALL ( 100 calls)
fftw : 104.20s CPU 26.75s WALL ( 66038 calls) fftw : 27.10s CPU 27.21s WALL ( 66038 calls)
davcio : 0.00s CPU 0.01s WALL ( 63 calls) davcio : 0.00s CPU 0.02s WALL ( 63 calls)
PWSCF : 2m29.78s CPU 0m49.88s WALL PWSCF : 51.54s CPU 52.62s WALL
This run was terminated on: 19:19: 6 2Oct2016 This run was terminated on: 20:20:42 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

52
test-suite/pw_electric/benchmark.out.SVN.inp=electric1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:19: 6 Program PWSCF v.6.0 starts on 5Feb2017 at 20:20:43
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from electric1.in Reading input from electric1.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -157,10 +157,10 @@
Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30) Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30)
Estimated max dynamical RAM per process > 34.57Mb Estimated max dynamical RAM per process > 34.57MB
The initial density is read from file : The initial density is read from file :
/tmp/save/pwscf.save/charge-density.dat /scratch/fs395/QE/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
Starting wfc from file Starting wfc from file
@ -184,7 +184,7 @@
Electronic Dipole per cell (Ry a.u.) -3.5976848947238649E-007 Electronic Dipole per cell (Ry a.u.) -3.5976848947238649E-007
Ionic Dipole per cell (Ry a.u.) 115.17355251966487 Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 10.4 secs total cpu time spent up to now is 11.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -520,50 +520,50 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.14s CPU 0.11s WALL ( 1 calls) init_run : 0.11s CPU 0.11s WALL ( 1 calls)
electrons : 30.17s CPU 10.26s WALL ( 1 calls) electrons : 10.62s CPU 10.83s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 25.84s CPU 8.87s WALL ( 2 calls) c_bands : 9.17s CPU 9.36s WALL ( 2 calls)
sum_band : 3.91s CPU 0.98s WALL ( 2 calls) sum_band : 1.02s CPU 1.03s WALL ( 2 calls)
v_of_rho : 0.07s CPU 0.04s WALL ( 2 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 2 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 2 calls) mix_rho : 0.00s CPU 0.00s WALL ( 2 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.45s CPU 0.12s WALL ( 252 calls) init_us_2 : 0.12s CPU 0.15s WALL ( 252 calls)
cegterg : 25.06s CPU 8.65s WALL ( 126 calls) cegterg : 8.98s CPU 9.09s WALL ( 126 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 22.66s CPU 6.37s WALL ( 416 calls) h_psi : 6.56s CPU 6.59s WALL ( 416 calls)
g_psi : 0.05s CPU 0.05s WALL ( 290 calls) g_psi : 0.05s CPU 0.05s WALL ( 290 calls)
cdiaghg : 0.34s CPU 0.26s WALL ( 290 calls) cdiaghg : 0.28s CPU 0.28s WALL ( 290 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 22.64s CPU 6.34s WALL ( 416 calls) h_psi:pot : 6.53s CPU 6.56s WALL ( 416 calls)
h_psi:calbec : 2.30s CPU 0.60s WALL ( 416 calls) h_psi:calbec : 0.64s CPU 0.63s WALL ( 416 calls)
vloc_psi : 19.49s CPU 5.02s WALL ( 416 calls) vloc_psi : 5.13s CPU 5.16s WALL ( 416 calls)
add_vuspsi : 0.85s CPU 0.72s WALL ( 416 calls) add_vuspsi : 0.76s CPU 0.76s WALL ( 416 calls)
General routines General routines
calbec : 2.30s CPU 0.60s WALL ( 416 calls) calbec : 0.64s CPU 0.63s WALL ( 416 calls)
fft : 0.03s CPU 0.01s WALL ( 22 calls) fft : 0.01s CPU 0.01s WALL ( 22 calls)
fftw : 20.91s CPU 5.36s WALL ( 13344 calls) fftw : 5.47s CPU 5.49s WALL ( 13344 calls)
davcio : 0.02s CPU 0.01s WALL ( 126 calls) davcio : 0.01s CPU 0.71s WALL ( 126 calls)
Electric-field routines Electric-field routines
c_phase_fiel : 0.38s CPU 0.38s WALL ( 1 calls) c_phase_fiel : 0.40s CPU 0.40s WALL ( 1 calls)
PWSCF : 30.38s CPU 10.45s WALL PWSCF : 10.81s CPU 11.94s WALL
This run was terminated on: 19:19:16 2Oct2016 This run was terminated on: 20:20:55 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

70
test-suite/pw_electric/benchmark.out.SVN.inp=electric2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:19:16 Program PWSCF v.6.0 starts on 5Feb2017 at 20:20:55
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from electric2.in Reading input from electric2.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -157,10 +157,10 @@
Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30) Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30)
Estimated max dynamical RAM per process > 34.57Mb Estimated max dynamical RAM per process > 34.57MB
The initial density is read from file : The initial density is read from file :
/tmp/save/pwscf.save/charge-density.dat /scratch/fs395/QE/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
Starting wfc from file Starting wfc from file
@ -192,7 +192,7 @@
Electronic Dipole per cell (Ry a.u.) 0.96334290662011779 Electronic Dipole per cell (Ry a.u.) 0.96334290662011779
Ionic Dipole per cell (Ry a.u.) 115.17355251966487 Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 27.8 secs total cpu time spent up to now is 29.1 secs
total energy = -63.06608492 Ry total energy = -63.06608492 Ry
Harris-Foulkes estimate = -62.94997673 Ry Harris-Foulkes estimate = -62.94997673 Ry
@ -210,7 +210,7 @@
Electronic Dipole per cell (Ry a.u.) 0.94363170713711053 Electronic Dipole per cell (Ry a.u.) 0.94363170713711053
Ionic Dipole per cell (Ry a.u.) 115.17355251966487 Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 41.7 secs total cpu time spent up to now is 43.4 secs
total energy = -63.06608310 Ry total energy = -63.06608310 Ry
Harris-Foulkes estimate = -62.94996751 Ry Harris-Foulkes estimate = -62.94996751 Ry
@ -228,7 +228,7 @@
Electronic Dipole per cell (Ry a.u.) 0.93225831337551635 Electronic Dipole per cell (Ry a.u.) 0.93225831337551635
Ionic Dipole per cell (Ry a.u.) 115.17355251966487 Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 55.6 secs total cpu time spent up to now is 57.7 secs
total energy = -63.06608446 Ry total energy = -63.06608446 Ry
Harris-Foulkes estimate = -62.94997871 Ry Harris-Foulkes estimate = -62.94997871 Ry
@ -246,7 +246,7 @@
Electronic Dipole per cell (Ry a.u.) 0.93126247760353309 Electronic Dipole per cell (Ry a.u.) 0.93126247760353309
Ionic Dipole per cell (Ry a.u.) 115.17355251966487 Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 69.4 secs total cpu time spent up to now is 71.8 secs
End of self-consistent calculation End of self-consistent calculation
@ -580,7 +580,7 @@
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01260735 -0.01260561 -0.01251805 atom 1 type 1 force = -0.01260735 -0.01260561 -0.01251805
atom 2 type 1 force = -0.01260580 -0.01260761 -0.01251813 atom 2 type 1 force = -0.01260580 -0.01260761 -0.01251813
@ -594,7 +594,7 @@
Total force = 0.061615 Total SCF correction = 0.000038 Total force = 0.061615 Total SCF correction = 0.000038
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 46.70 total stress (Ry/bohr**3) (kbar) P= 46.70
0.00032299 0.00006771 0.00006799 47.51 9.96 10.00 0.00032299 0.00006771 0.00006799 47.51 9.96 10.00
@ -604,54 +604,54 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.13s CPU 0.10s WALL ( 1 calls) init_run : 0.11s CPU 0.11s WALL ( 1 calls)
electrons : 172.50s CPU 69.29s WALL ( 1 calls) electrons : 70.04s CPU 71.70s WALL ( 1 calls)
forces : 1.93s CPU 0.56s WALL ( 1 calls) forces : 0.56s CPU 0.56s WALL ( 1 calls)
stress : 3.19s CPU 1.09s WALL ( 1 calls) stress : 1.28s CPU 1.28s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 152.15s CPU 55.60s WALL ( 15 calls) c_bands : 56.26s CPU 56.77s WALL ( 15 calls)
sum_band : 9.88s CPU 2.47s WALL ( 5 calls) sum_band : 2.54s CPU 2.55s WALL ( 5 calls)
v_of_rho : 0.15s CPU 0.09s WALL ( 5 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls) mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 2.67s CPU 0.72s WALL ( 1386 calls) init_us_2 : 0.74s CPU 0.81s WALL ( 1386 calls)
cegterg : 145.78s CPU 53.60s WALL ( 945 calls) cegterg : 54.53s CPU 54.66s WALL ( 945 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 136.94s CPU 45.23s WALL ( 2075 calls) h_psi : 45.64s CPU 45.75s WALL ( 2075 calls)
g_psi : 0.20s CPU 0.21s WALL ( 1130 calls) g_psi : 0.22s CPU 0.22s WALL ( 1130 calls)
cdiaghg : 0.76s CPU 0.63s WALL ( 1697 calls) cdiaghg : 0.67s CPU 0.67s WALL ( 1697 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 127.01s CPU 35.58s WALL ( 2075 calls) h_psi:pot : 35.41s CPU 35.50s WALL ( 2075 calls)
h_psi:calbec : 12.57s CPU 3.36s WALL ( 2075 calls) h_psi:calbec : 3.45s CPU 3.44s WALL ( 2075 calls)
vloc_psi : 110.19s CPU 28.26s WALL ( 2075 calls) vloc_psi : 27.82s CPU 27.91s WALL ( 2075 calls)
add_vuspsi : 4.24s CPU 3.95s WALL ( 2075 calls) add_vuspsi : 4.14s CPU 4.14s WALL ( 2075 calls)
General routines General routines
calbec : 14.54s CPU 3.91s WALL ( 2390 calls) calbec : 4.01s CPU 4.00s WALL ( 2390 calls)
fft : 0.08s CPU 0.04s WALL ( 63 calls) fft : 0.04s CPU 0.04s WALL ( 63 calls)
fftw : 109.15s CPU 27.90s WALL ( 66452 calls) fftw : 27.44s CPU 27.35s WALL ( 66452 calls)
davcio : 0.01s CPU 0.02s WALL ( 126 calls) davcio : 0.01s CPU 0.02s WALL ( 126 calls)
Electric-field routines Electric-field routines
h_epsi_set : 8.83s CPU 9.62s WALL ( 15 calls) h_epsi_set : 9.53s CPU 10.65s WALL ( 15 calls)
h_epsi_apply : 9.80s CPU 9.49s WALL ( 2075 calls) h_epsi_apply : 10.09s CPU 10.09s WALL ( 2075 calls)
c_phase_fiel : 1.51s CPU 1.50s WALL ( 4 calls) c_phase_fiel : 1.61s CPU 1.62s WALL ( 4 calls)
PWSCF : 2m57.83s CPU 1m11.12s WALL PWSCF : 1m12.06s CPU 1m13.96s WALL
This run was terminated on: 19:20:27 2Oct2016 This run was terminated on: 20:22: 9 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

52
test-suite/pw_eval/benchmark.out.SVN.inp=eval_infix-2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:20:27 Program PWSCF v.6.0 starts on 5Feb2017 at 20:22: 9
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from eval_infix-2.in Reading input from eval_infix-2.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -91,7 +91,7 @@
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000 2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 16.73Mb Estimated max dynamical RAM per process > 16.73MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -118,7 +118,7 @@
negative rho (up, down): 8.610E-06 0.000E+00 negative rho (up, down): 8.610E-06 0.000E+00
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.7 secs
total energy = -31.29442832 Ry total energy = -31.29442832 Ry
Harris-Foulkes estimate = -31.29443512 Ry Harris-Foulkes estimate = -31.29443512 Ry
@ -130,7 +130,7 @@
negative rho (up, down): 1.189E-04 0.000E+00 negative rho (up, down): 1.189E-04 0.000E+00
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.8 secs
total energy = -31.29444080 Ry total energy = -31.29444080 Ry
Harris-Foulkes estimate = -31.29443336 Ry Harris-Foulkes estimate = -31.29443336 Ry
@ -142,7 +142,7 @@
negative rho (up, down): 2.078E-04 0.000E+00 negative rho (up, down): 2.078E-04 0.000E+00
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.9 secs
total energy = -31.29445412 Ry total energy = -31.29445412 Ry
Harris-Foulkes estimate = -31.29445131 Ry Harris-Foulkes estimate = -31.29445131 Ry
@ -154,7 +154,7 @@
negative rho (up, down): 7.079E-06 0.000E+00 negative rho (up, down): 7.079E-06 0.000E+00
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -179,53 +179,53 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.54s CPU 0.43s WALL ( 1 calls) init_run : 0.46s CPU 0.47s WALL ( 1 calls)
electrons : 0.82s CPU 0.32s WALL ( 1 calls) electrons : 0.47s CPU 0.48s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.06s CPU 0.03s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.09s CPU 0.06s WALL ( 5 calls) c_bands : 0.05s CPU 0.05s WALL ( 5 calls)
sum_band : 0.40s CPU 0.14s WALL ( 5 calls) sum_band : 0.21s CPU 0.21s WALL ( 5 calls)
v_of_rho : 0.13s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
newd : 0.27s CPU 0.07s WALL ( 5 calls) newd : 0.14s CPU 0.15s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls) mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 11 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
regterg : 0.08s CPU 0.06s WALL ( 5 calls) regterg : 0.05s CPU 0.05s WALL ( 5 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls)
addusdens : 0.28s CPU 0.08s WALL ( 5 calls) addusdens : 0.16s CPU 0.16s WALL ( 5 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.08s CPU 0.05s WALL ( 26 calls) h_psi : 0.04s CPU 0.04s WALL ( 26 calls)
s_psi : 0.00s CPU 0.00s WALL ( 26 calls) s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls) g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.08s CPU 0.05s WALL ( 26 calls) h_psi:pot : 0.04s CPU 0.04s WALL ( 26 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls)
vloc_psi : 0.08s CPU 0.05s WALL ( 26 calls) vloc_psi : 0.04s CPU 0.04s WALL ( 26 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 31 calls) calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.17s CPU 0.10s WALL ( 44 calls) fft : 0.11s CPU 0.11s WALL ( 44 calls)
ffts : 0.01s CPU 0.01s WALL ( 10 calls) ffts : 0.01s CPU 0.01s WALL ( 10 calls)
fftw : 0.07s CPU 0.04s WALL ( 111 calls) fftw : 0.03s CPU 0.03s WALL ( 111 calls)
interpolate : 0.06s CPU 0.03s WALL ( 10 calls) interpolate : 0.03s CPU 0.03s WALL ( 10 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 1.43s CPU 0.82s WALL PWSCF : 0.99s CPU 1.05s WALL
This run was terminated on: 19:20:28 2Oct2016 This run was terminated on: 20:22:10 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_eval/benchmark.out.SVN.inp=eval_infix.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:20:28 Program PWSCF v.6.0 starts on 5Feb2017 at 20:22:10
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from eval_infix.in Reading input from eval_infix.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -81,7 +81,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.93Mb Estimated max dynamical RAM per process > 0.93MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -90,7 +90,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb per-process dynamical memory: 0.9 Mb
Self-consistent Calculation Self-consistent Calculation
@ -114,7 +114,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.97E-04, avg # of iterations = 1.0 ethr = 7.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -15.79409215 Ry total energy = -15.79409215 Ry
Harris-Foulkes estimate = -15.79441848 Ry Harris-Foulkes estimate = -15.79441848 Ry
@ -172,7 +172,7 @@
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -30.30 total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020597 0.00000000 -0.00000000 -30.30 0.00 -0.00 -0.00020597 0.00000000 -0.00000000 -30.30 0.00 -0.00
@ -182,48 +182,48 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.03s WALL ( 1 calls) init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.09s CPU 0.02s WALL ( 1 calls) electrons : 0.02s CPU 0.03s WALL ( 1 calls)
stress : 0.02s CPU 0.01s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.06s CPU 0.01s WALL ( 6 calls) c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.02s CPU 0.00s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 28 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.05s CPU 0.01s WALL ( 12 calls) cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.05s CPU 0.01s WALL ( 35 calls) h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls) g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.05s CPU 0.01s WALL ( 35 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 35 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls)
vloc_psi : 0.04s CPU 0.01s WALL ( 35 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 35 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines General routines
calbec : 0.00s CPU 0.00s WALL ( 37 calls) calbec : 0.00s CPU 0.00s WALL ( 37 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls) fft : 0.00s CPU 0.00s WALL ( 28 calls)
fftw : 0.05s CPU 0.01s WALL ( 332 calls) fftw : 0.01s CPU 0.01s WALL ( 332 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.18s CPU 0.08s WALL PWSCF : 0.08s CPU 0.11s WALL
This run was terminated on: 19:20:28 2Oct2016 This run was terminated on: 20:22:10 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

92
test-suite/pw_gau-pbe/benchmark.out.SVN.inp=gau-pbe-si111.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:20:29 Program PWSCF v.6.0 starts on 5Feb2017 at 20:22:10
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from gau-pbe-si111.in Reading input from gau-pbe-si111.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -110,14 +110,14 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 30.31Mb Estimated max dynamical RAM per process > 30.31MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000 starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.2 Mb per-process dynamical memory: 1.2 Mb
@ -227,27 +227,27 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.9 ethr = 6.26E-07, avg # of iterations = 3.9
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
total energy = -16.01129149 Ry total energy = -16.01129149 Ry
Harris-Foulkes estimate = -17.04828824 Ry Harris-Foulkes estimate = -16.01139219 Ry
estimated scf accuracy < 0.00004351 Ry estimated scf accuracy < 0.00004351 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.44E-07, avg # of iterations = 1.0 ethr = 5.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.7 secs
total energy = -16.01126945 Ry total energy = -16.01126945 Ry
Harris-Foulkes estimate = -17.04819064 Ry Harris-Foulkes estimate = -16.01129459 Ry
estimated scf accuracy < 0.00000127 Ry estimated scf accuracy < 0.00000127 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70 iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 1.4 ethr = 1.58E-08, avg # of iterations = 1.4
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -294,7 +294,7 @@
highest occupied, lowest unoccupied level (ev): 4.3528 8.0857 highest occupied, lowest unoccupied level (ev): 4.3528 8.0857
! total energy = -16.01126327 Ry ! total energy = -16.01126327 Ry
Harris-Foulkes estimate = -17.04816562 Ry Harris-Foulkes estimate = -16.01126956 Ry
estimated scf accuracy < 0.00000006 Ry estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations convergence has been achieved in 3 iterations
@ -307,7 +307,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 3.8 Mb per-process dynamical memory: 3.8 Mb
@ -317,7 +317,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 3.1 ethr = 1.58E-08, avg # of iterations = 3.1
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.1 secs
End of self-consistent calculation End of self-consistent calculation
@ -364,7 +364,7 @@
highest occupied, lowest unoccupied level (ev): 4.3388 8.0897 highest occupied, lowest unoccupied level (ev): 4.3388 8.0897
! total energy = -16.01135237 Ry ! total energy = -16.01135237 Ry
Harris-Foulkes estimate = -17.04882054 Ry Harris-Foulkes estimate = -16.01135993 Ry
estimated scf accuracy < 0.00000033 Ry estimated scf accuracy < 0.00000033 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
@ -377,7 +377,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 3.8 Mb per-process dynamical memory: 3.8 Mb
@ -393,7 +393,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.06E-10, avg # of iterations = 2.0 ethr = 1.06E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -440,12 +440,12 @@
highest occupied, lowest unoccupied level (ev): 4.3344 8.0892 highest occupied, lowest unoccupied level (ev): 4.3344 8.0892
! total energy = -16.01135551 Ry ! total energy = -16.01135551 Ry
Harris-Foulkes estimate = -17.04885944 Ry Harris-Foulkes estimate = -16.01135490 Ry
estimated scf accuracy < 7.8E-09 Ry estimated scf accuracy < 7.8E-09 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
! total energy = -16.01135564 Ry !! total energy = -16.01135564 Ry
Harris-Foulkes estimate = -16.01135503 Ry Harris-Foulkes estimate = -16.01135503 Ry
est. exchange err (dexx) = 0.00000013 Ry est. exchange err (dexx) = 0.00000013 Ry
- averaged Fock potential = 2.07503424 Ry - averaged Fock potential = 2.07503424 Ry
@ -454,66 +454,66 @@
EXX self-consistency reached EXX self-consistency reached
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -132.96 total stress (Ry/bohr**3) (kbar) P= -132.96
-0.00090381 -0.00000000 -0.00000000 -132.96 -0.00 -0.00 -0.00090381 -0.00000000 -0.00000000 -132.96 -0.00 -0.00
-0.00000000 -0.00090381 -0.00000000 -0.00 -132.96 -0.00 0.00000000 -0.00090381 -0.00000000 0.00 -132.96 -0.00
-0.00000000 -0.00000000 -0.00090381 -0.00 -0.00 -132.96 -0.00000000 -0.00000000 -0.00090381 -0.00 -0.00 -132.96
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.08s CPU 0.04s WALL ( 1 calls) init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 4.88s CPU 1.24s WALL ( 4 calls) electrons : 1.32s CPU 1.38s WALL ( 4 calls)
stress : 0.19s CPU 0.05s WALL ( 1 calls) stress : 0.08s CPU 0.08s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 4.61s CPU 1.17s WALL ( 11 calls) c_bands : 1.25s CPU 1.30s WALL ( 11 calls)
sum_band : 0.17s CPU 0.04s WALL ( 11 calls) sum_band : 0.04s CPU 0.04s WALL ( 11 calls)
v_of_rho : 0.09s CPU 0.03s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.06s CPU 0.01s WALL ( 310 calls) init_us_2 : 0.01s CPU 0.01s WALL ( 310 calls)
cegterg : 4.57s CPU 1.16s WALL ( 110 calls) cegterg : 1.24s CPU 1.27s WALL ( 110 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 4.24s CPU 1.07s WALL ( 353 calls) h_psi : 1.15s CPU 1.18s WALL ( 353 calls)
g_psi : 0.01s CPU 0.00s WALL ( 233 calls) g_psi : 0.00s CPU 0.00s WALL ( 233 calls)
cdiaghg : 0.15s CPU 0.04s WALL ( 293 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 293 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.79s CPU 0.20s WALL ( 353 calls) h_psi:pot : 0.18s CPU 0.19s WALL ( 353 calls)
h_psi:calbec : 0.03s CPU 0.01s WALL ( 353 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 353 calls)
vloc_psi : 0.72s CPU 0.18s WALL ( 353 calls) vloc_psi : 0.16s CPU 0.17s WALL ( 353 calls)
add_vuspsi : 0.03s CPU 0.01s WALL ( 353 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 353 calls)
General routines General routines
calbec : 0.04s CPU 0.01s WALL ( 433 calls) calbec : 0.01s CPU 0.01s WALL ( 433 calls)
fft : 0.02s CPU 0.01s WALL ( 124 calls) fft : 0.01s CPU 0.01s WALL ( 124 calls)
fftw : 0.75s CPU 0.17s WALL ( 5488 calls) fftw : 0.17s CPU 0.17s WALL ( 5488 calls)
fftc : 2.27s CPU 0.57s WALL ( 11496 calls) fftc : 0.61s CPU 0.56s WALL ( 11496 calls)
fftcw : 0.41s CPU 0.10s WALL ( 3034 calls) fftcw : 0.11s CPU 0.10s WALL ( 3034 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.01s WALL ( 4 calls) exxinit : 0.01s CPU 0.01s WALL ( 4 calls)
vexx : 3.45s CPU 0.87s WALL ( 194 calls) vexx : 0.97s CPU 0.99s WALL ( 194 calls)
exxenergy : 0.43s CPU 0.11s WALL ( 7 calls) exxenergy : 0.14s CPU 0.14s WALL ( 7 calls)
PWSCF : 5.65s CPU 1.48s WALL PWSCF : 1.62s CPU 1.73s WALL
This run was terminated on: 19:20:30 2Oct2016 This run was terminated on: 20:22:12 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

98
test-suite/pw_gau-pbe/benchmark.out.SVN.inp=gau-pbe-si222.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:20:30 Program PWSCF v.6.0 starts on 5Feb2017 at 20:22:12
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from gau-pbe-si222.in Reading input from gau-pbe-si222.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -148,14 +148,14 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 140.90Mb Estimated max dynamical RAM per process > 140.90MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000 starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.2 Mb per-process dynamical memory: 1.2 Mb
@ -255,7 +255,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 11.8 Mb per-process dynamical memory: 11.8 Mb
@ -265,27 +265,27 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.7 ethr = 6.26E-07, avg # of iterations = 3.7
total cpu time spent up to now is 2.0 secs total cpu time spent up to now is 2.3 secs
total energy = -15.85946358 Ry total energy = -15.85946358 Ry
Harris-Foulkes estimate = -16.74356424 Ry Harris-Foulkes estimate = -15.85950089 Ry
estimated scf accuracy < 0.00013893 Ry estimated scf accuracy < 0.00013893 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.74E-06, avg # of iterations = 1.0 ethr = 1.74E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs total cpu time spent up to now is 3.3 secs
total energy = -15.85944844 Ry total energy = -15.85944844 Ry
Harris-Foulkes estimate = -16.74353392 Ry Harris-Foulkes estimate = -15.85947057 Ry
estimated scf accuracy < 0.00000582 Ry estimated scf accuracy < 0.00000582 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70 iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.27E-08, avg # of iterations = 1.4 ethr = 7.27E-08, avg # of iterations = 1.4
total cpu time spent up to now is 3.6 secs total cpu time spent up to now is 4.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -332,7 +332,7 @@
highest occupied, lowest unoccupied level (ev): 5.2661 7.5997 highest occupied, lowest unoccupied level (ev): 5.2661 7.5997
! total energy = -15.85943941 Ry ! total energy = -15.85943941 Ry
Harris-Foulkes estimate = -16.74351213 Ry Harris-Foulkes estimate = -15.85944878 Ry
estimated scf accuracy < 0.00000011 Ry estimated scf accuracy < 0.00000011 Ry
convergence has been achieved in 3 iterations convergence has been achieved in 3 iterations
@ -345,7 +345,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 3.8 secs total cpu time spent up to now is 4.5 secs
per-process dynamical memory: 11.8 Mb per-process dynamical memory: 11.8 Mb
@ -355,17 +355,17 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.27E-08, avg # of iterations = 3.0 ethr = 7.27E-08, avg # of iterations = 3.0
total cpu time spent up to now is 5.0 secs total cpu time spent up to now is 5.9 secs
total energy = -15.85963459 Ry total energy = -15.85963459 Ry
Harris-Foulkes estimate = -16.74837597 Ry Harris-Foulkes estimate = -15.85962351 Ry
estimated scf accuracy < 0.00000587 Ry estimated scf accuracy < 0.00000587 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.34E-08, avg # of iterations = 1.0 ethr = 7.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 5.8 secs total cpu time spent up to now is 6.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -412,7 +412,7 @@
highest occupied, lowest unoccupied level (ev): 5.2381 7.6225 highest occupied, lowest unoccupied level (ev): 5.2381 7.6225
! total energy = -15.85963597 Ry ! total energy = -15.85963597 Ry
Harris-Foulkes estimate = -16.74838745 Ry Harris-Foulkes estimate = -15.85963499 Ry
estimated scf accuracy < 0.00000013 Ry estimated scf accuracy < 0.00000013 Ry
convergence has been achieved in 2 iterations convergence has been achieved in 2 iterations
@ -425,7 +425,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.0 secs total cpu time spent up to now is 7.2 secs
per-process dynamical memory: 11.8 Mb per-process dynamical memory: 11.8 Mb
@ -441,7 +441,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 1.8 ethr = 1.64E-09, avg # of iterations = 1.8
total cpu time spent up to now is 7.8 secs total cpu time spent up to now is 9.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -488,12 +488,12 @@
highest occupied, lowest unoccupied level (ev): 5.2350 7.6249 highest occupied, lowest unoccupied level (ev): 5.2350 7.6249
! total energy = -15.85964280 Ry ! total energy = -15.85964280 Ry
Harris-Foulkes estimate = -16.74904751 Ry Harris-Foulkes estimate = -15.85963957 Ry
estimated scf accuracy < 0.00000013 Ry estimated scf accuracy < 0.00000013 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
! total energy = -15.85964289 Ry !! total energy = -15.85964289 Ry
Harris-Foulkes estimate = -15.85963965 Ry Harris-Foulkes estimate = -15.85963965 Ry
est. exchange err (dexx) = 0.00000009 Ry est. exchange err (dexx) = 0.00000009 Ry
- averaged Fock potential = 1.77891845 Ry - averaged Fock potential = 1.77891845 Ry
@ -502,7 +502,7 @@
EXX self-consistency reached EXX self-consistency reached
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -76.90 total stress (Ry/bohr**3) (kbar) P= -76.90
-0.00052273 0.00000000 -0.00000000 -76.90 0.00 -0.00 -0.00052273 0.00000000 -0.00000000 -76.90 0.00 -0.00
@ -512,56 +512,56 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.07s CPU 0.03s WALL ( 1 calls) init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 28.35s CPU 7.15s WALL ( 4 calls) electrons : 8.23s CPU 8.39s WALL ( 4 calls)
stress : 1.16s CPU 0.29s WALL ( 1 calls) stress : 0.46s CPU 0.47s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 28.05s CPU 7.07s WALL ( 12 calls) c_bands : 8.15s CPU 8.29s WALL ( 12 calls)
sum_band : 0.19s CPU 0.05s WALL ( 12 calls) sum_band : 0.04s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.10s CPU 0.03s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.06s CPU 0.01s WALL ( 330 calls) init_us_2 : 0.02s CPU 0.02s WALL ( 330 calls)
cegterg : 27.97s CPU 7.05s WALL ( 120 calls) cegterg : 8.13s CPU 8.26s WALL ( 120 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 27.62s CPU 6.96s WALL ( 366 calls) h_psi : 8.05s CPU 8.17s WALL ( 366 calls)
g_psi : 0.01s CPU 0.00s WALL ( 236 calls) g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.16s CPU 0.04s WALL ( 306 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 306 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.84s CPU 0.21s WALL ( 366 calls) h_psi:pot : 0.19s CPU 0.20s WALL ( 366 calls)
h_psi:calbec : 0.03s CPU 0.01s WALL ( 366 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 366 calls)
vloc_psi : 0.77s CPU 0.19s WALL ( 366 calls) vloc_psi : 0.17s CPU 0.18s WALL ( 366 calls)
add_vuspsi : 0.04s CPU 0.01s WALL ( 366 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 366 calls)
General routines General routines
calbec : 0.04s CPU 0.01s WALL ( 446 calls) calbec : 0.01s CPU 0.01s WALL ( 446 calls)
fft : 0.02s CPU 0.01s WALL ( 135 calls) fft : 0.01s CPU 0.01s WALL ( 135 calls)
fftw : 0.79s CPU 0.18s WALL ( 5828 calls) fftw : 0.18s CPU 0.18s WALL ( 5828 calls)
fftc : 20.25s CPU 5.10s WALL ( 100288 calls) fftc : 5.01s CPU 4.86s WALL ( 100288 calls)
fftcw : 0.44s CPU 0.11s WALL ( 3294 calls) fftcw : 0.12s CPU 0.10s WALL ( 3294 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.04s CPU 0.02s WALL ( 4 calls) exxinit : 0.02s CPU 0.02s WALL ( 4 calls)
vexx : 26.77s CPU 6.74s WALL ( 207 calls) vexx : 7.86s CPU 7.97s WALL ( 207 calls)
exxenergy : 2.96s CPU 0.75s WALL ( 7 calls) exxenergy : 1.02s CPU 1.04s WALL ( 7 calls)
PWSCF : 32.63s CPU 8.29s WALL PWSCF : 9.80s CPU 10.02s WALL
This run was terminated on: 19:20:38 2Oct2016 This run was terminated on: 20:22:22 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

102
test-suite/pw_gau-pbe/benchmark.out.SVN.inp=gau-pbe-si444.in
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@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:20:39 Program PWSCF v.6.0 starts on 5Feb2017 at 20:22:22
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from gau-pbe-si444.in Reading input from gau-pbe-si444.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -164,7 +164,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 187.46Mb Estimated max dynamical RAM per process > 187.46MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -271,7 +271,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.4 secs
per-process dynamical memory: 15.2 Mb per-process dynamical memory: 15.2 Mb
@ -281,27 +281,27 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.5 ethr = 6.26E-07, avg # of iterations = 3.5
total cpu time spent up to now is 13.5 secs total cpu time spent up to now is 16.0 secs
total energy = -15.85191313 Ry total energy = -15.85191313 Ry
Harris-Foulkes estimate = -16.72805586 Ry Harris-Foulkes estimate = -15.85196833 Ry
estimated scf accuracy < 0.00024419 Ry estimated scf accuracy < 0.00024419 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.05E-06, avg # of iterations = 1.0 ethr = 3.05E-06, avg # of iterations = 1.0
total cpu time spent up to now is 19.6 secs total cpu time spent up to now is 23.3 secs
total energy = -15.85190406 Ry total energy = -15.85190406 Ry
Harris-Foulkes estimate = -16.72801418 Ry Harris-Foulkes estimate = -15.85192666 Ry
estimated scf accuracy < 0.00000882 Ry estimated scf accuracy < 0.00000882 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70 iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.5 ethr = 1.10E-07, avg # of iterations = 1.5
total cpu time spent up to now is 25.9 secs total cpu time spent up to now is 30.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -348,7 +348,7 @@
highest occupied, lowest unoccupied level (ev): 5.4873 7.4530 highest occupied, lowest unoccupied level (ev): 5.4873 7.4530
! total energy = -15.85189343 Ry ! total energy = -15.85189343 Ry
Harris-Foulkes estimate = -16.72799220 Ry Harris-Foulkes estimate = -15.85190467 Ry
estimated scf accuracy < 0.00000017 Ry estimated scf accuracy < 0.00000017 Ry
convergence has been achieved in 3 iterations convergence has been achieved in 3 iterations
@ -361,7 +361,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 27.6 secs total cpu time spent up to now is 33.2 secs
per-process dynamical memory: 15.2 Mb per-process dynamical memory: 15.2 Mb
@ -371,17 +371,17 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 3.0 ethr = 1.10E-07, avg # of iterations = 3.0
total cpu time spent up to now is 36.2 secs total cpu time spent up to now is 43.6 secs
total energy = -15.85219020 Ry total energy = -15.85219020 Ry
Harris-Foulkes estimate = -16.73440179 Ry Harris-Foulkes estimate = -15.85217602 Ry
estimated scf accuracy < 0.00001072 Ry estimated scf accuracy < 0.00001072 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0 ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 42.4 secs total cpu time spent up to now is 50.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -428,7 +428,7 @@
highest occupied, lowest unoccupied level (ev): 5.4605 7.4775 highest occupied, lowest unoccupied level (ev): 5.4605 7.4775
! total energy = -15.85219219 Ry ! total energy = -15.85219219 Ry
Harris-Foulkes estimate = -16.73441670 Ry Harris-Foulkes estimate = -15.85219094 Ry
estimated scf accuracy < 0.00000023 Ry estimated scf accuracy < 0.00000023 Ry
convergence has been achieved in 2 iterations convergence has been achieved in 2 iterations
@ -441,7 +441,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 44.0 secs total cpu time spent up to now is 53.3 secs
per-process dynamical memory: 15.2 Mb per-process dynamical memory: 15.2 Mb
@ -457,7 +457,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.81E-09, avg # of iterations = 2.0 ethr = 2.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 57.2 secs total cpu time spent up to now is 69.1 secs
End of self-consistent calculation End of self-consistent calculation
@ -504,12 +504,12 @@
highest occupied, lowest unoccupied level (ev): 5.4567 7.4808 highest occupied, lowest unoccupied level (ev): 5.4567 7.4808
! total energy = -15.85220246 Ry ! total energy = -15.85220246 Ry
Harris-Foulkes estimate = -16.73538331 Ry Harris-Foulkes estimate = -15.85219824 Ry
estimated scf accuracy < 0.00000023 Ry estimated scf accuracy < 0.00000023 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
! total energy = -15.85220259 Ry !! total energy = -15.85220259 Ry
Harris-Foulkes estimate = -15.85219837 Ry Harris-Foulkes estimate = -15.85219837 Ry
est. exchange err (dexx) = 0.00000013 Ry est. exchange err (dexx) = 0.00000013 Ry
- averaged Fock potential = 1.76652215 Ry - averaged Fock potential = 1.76652215 Ry
@ -518,66 +518,66 @@
EXX self-consistency reached EXX self-consistency reached
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -75.21 total stress (Ry/bohr**3) (kbar) P= -75.21
-0.00051129 0.00000000 0.00000000 -75.21 0.00 0.00 -0.00051129 -0.00000000 0.00000000 -75.21 -0.00 0.00
0.00000000 -0.00051129 -0.00000000 0.00 -75.21 -0.00 -0.00000000 -0.00051129 -0.00000000 -0.00 -75.21 -0.00
0.00000000 0.00000000 -0.00051129 0.00 0.00 -75.21 0.00000000 -0.00000000 -0.00051129 0.00 -0.00 -75.21
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.09s CPU 0.04s WALL ( 1 calls) init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 210.37s CPU 52.97s WALL ( 4 calls) electrons : 62.21s CPU 63.14s WALL ( 4 calls)
stress : 8.14s CPU 2.05s WALL ( 1 calls) stress : 3.55s CPU 3.58s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 210.07s CPU 52.88s WALL ( 12 calls) c_bands : 62.12s CPU 63.03s WALL ( 12 calls)
sum_band : 0.19s CPU 0.05s WALL ( 12 calls) sum_band : 0.05s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.10s CPU 0.03s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.06s CPU 0.01s WALL ( 330 calls) init_us_2 : 0.02s CPU 0.02s WALL ( 330 calls)
cegterg : 209.95s CPU 52.85s WALL ( 120 calls) cegterg : 62.10s CPU 62.98s WALL ( 120 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 209.61s CPU 52.76s WALL ( 366 calls) h_psi : 62.01s CPU 62.89s WALL ( 366 calls)
g_psi : 0.01s CPU 0.00s WALL ( 236 calls) g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.16s CPU 0.04s WALL ( 306 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 306 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.84s CPU 0.21s WALL ( 366 calls) h_psi:pot : 0.18s CPU 0.20s WALL ( 366 calls)
h_psi:calbec : 0.04s CPU 0.01s WALL ( 366 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 366 calls)
vloc_psi : 0.76s CPU 0.19s WALL ( 366 calls) vloc_psi : 0.16s CPU 0.18s WALL ( 366 calls)
add_vuspsi : 0.04s CPU 0.01s WALL ( 366 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 366 calls)
General routines General routines
calbec : 0.04s CPU 0.01s WALL ( 446 calls) calbec : 0.01s CPU 0.01s WALL ( 446 calls)
fft : 0.02s CPU 0.01s WALL ( 135 calls) fft : 0.01s CPU 0.01s WALL ( 135 calls)
fftw : 0.75s CPU 0.18s WALL ( 5816 calls) fftw : 0.18s CPU 0.18s WALL ( 5816 calls)
fftc : 158.41s CPU 39.87s WALL ( 799232 calls) fftc : 39.02s CPU 38.73s WALL ( 799232 calls)
fftcw : 0.42s CPU 0.11s WALL ( 3282 calls) fftcw : 0.11s CPU 0.11s WALL ( 3282 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.04s CPU 0.03s WALL ( 4 calls) exxinit : 0.02s CPU 0.03s WALL ( 4 calls)
vexx : 208.76s CPU 52.54s WALL ( 207 calls) vexx : 61.83s CPU 62.69s WALL ( 207 calls)
exxenergy : 23.23s CPU 5.85s WALL ( 7 calls) exxenergy : 8.10s CPU 8.17s WALL ( 7 calls)
PWSCF : 4m 1.92s CPU 1m 0.97s WALL PWSCF : 1m13.95s CPU 1m15.03s WALL
This run was terminated on: 19:21:40 2Oct2016 This run was terminated on: 20:23:37 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

88
test-suite/pw_hse/benchmark.out.SVN.inp=hse-si111.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:21:40 Program PWSCF v.6.0 starts on 5Feb2017 at 20:23:37
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from hse-si111.in Reading input from hse-si111.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -110,14 +110,14 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 30.31Mb Estimated max dynamical RAM per process > 30.31MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000 starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.2 Mb per-process dynamical memory: 1.2 Mb
@ -230,7 +230,7 @@
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.5 secs
total energy = -15.89584881 Ry total energy = -15.89584881 Ry
Harris-Foulkes estimate = -16.79691765 Ry Harris-Foulkes estimate = -15.89586951 Ry
estimated scf accuracy < 0.00008093 Ry estimated scf accuracy < 0.00008093 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
@ -240,7 +240,7 @@
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.7 secs
total energy = -15.89585576 Ry total energy = -15.89585576 Ry
Harris-Foulkes estimate = -16.79690291 Ry Harris-Foulkes estimate = -15.89585478 Ry
estimated scf accuracy < 0.00000229 Ry estimated scf accuracy < 0.00000229 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70 iteration # 3 ecut= 12.00 Ry beta=0.70
@ -294,7 +294,7 @@
highest occupied, lowest unoccupied level (ev): 4.8616 7.9959 highest occupied, lowest unoccupied level (ev): 4.8616 7.9959
! total energy = -15.89585598 Ry ! total energy = -15.89585598 Ry
Harris-Foulkes estimate = -16.79690405 Ry Harris-Foulkes estimate = -15.89585592 Ry
estimated scf accuracy < 0.00000012 Ry estimated scf accuracy < 0.00000012 Ry
convergence has been achieved in 3 iterations convergence has been achieved in 3 iterations
@ -307,7 +307,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 3.8 Mb per-process dynamical memory: 3.8 Mb
@ -317,7 +317,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.86E-08, avg # of iterations = 3.0 ethr = 2.86E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.1 secs
End of self-consistent calculation End of self-consistent calculation
@ -364,7 +364,7 @@
highest occupied, lowest unoccupied level (ev): 4.8441 7.9998 highest occupied, lowest unoccupied level (ev): 4.8441 7.9998
! total energy = -15.89595070 Ry ! total energy = -15.89595070 Ry
Harris-Foulkes estimate = -16.79672458 Ry Harris-Foulkes estimate = -15.89595097 Ry
estimated scf accuracy < 0.00000081 Ry estimated scf accuracy < 0.00000081 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
@ -393,7 +393,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.97E-10, avg # of iterations = 1.8 ethr = 2.97E-10, avg # of iterations = 1.8
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -440,12 +440,12 @@
highest occupied, lowest unoccupied level (ev): 4.8374 7.9985 highest occupied, lowest unoccupied level (ev): 4.8374 7.9985
! total energy = -15.89595279 Ry ! total energy = -15.89595279 Ry
Harris-Foulkes estimate = -16.79665481 Ry Harris-Foulkes estimate = -15.89595280 Ry
estimated scf accuracy < 0.00000002 Ry estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
! total energy = -15.89595287 Ry !! total energy = -15.89595287 Ry
Harris-Foulkes estimate = -15.89595288 Ry Harris-Foulkes estimate = -15.89595288 Ry
est. exchange err (dexx) = 0.00000008 Ry est. exchange err (dexx) = 0.00000008 Ry
- averaged Fock potential = 1.80143798 Ry - averaged Fock potential = 1.80143798 Ry
@ -454,66 +454,66 @@
EXX self-consistency reached EXX self-consistency reached
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -64.22 total stress (Ry/bohr**3) (kbar) P= -64.22
-0.00043654 0.00000000 -0.00000000 -64.22 0.00 -0.00 -0.00043654 0.00000000 0.00000000 -64.22 0.00 0.00
0.00000000 -0.00043654 0.00000000 0.00 -64.22 0.00 0.00000000 -0.00043654 0.00000000 0.00 -64.22 0.00
-0.00000000 0.00000000 -0.00043654 -0.00 0.00 -64.22 0.00000000 0.00000000 -0.00043654 0.00 0.00 -64.22
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.08s CPU 0.04s WALL ( 1 calls) init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 4.79s CPU 1.23s WALL ( 4 calls) electrons : 1.24s CPU 1.30s WALL ( 4 calls)
stress : 0.19s CPU 0.05s WALL ( 1 calls) stress : 0.06s CPU 0.07s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 4.51s CPU 1.14s WALL ( 11 calls) c_bands : 1.16s CPU 1.21s WALL ( 11 calls)
sum_band : 0.18s CPU 0.05s WALL ( 11 calls) sum_band : 0.04s CPU 0.04s WALL ( 11 calls)
v_of_rho : 0.10s CPU 0.04s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 11 calls) mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.05s CPU 0.01s WALL ( 310 calls) init_us_2 : 0.02s CPU 0.01s WALL ( 310 calls)
cegterg : 4.47s CPU 1.13s WALL ( 110 calls) cegterg : 1.15s CPU 1.18s WALL ( 110 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 4.13s CPU 1.05s WALL ( 346 calls) h_psi : 1.07s CPU 1.09s WALL ( 346 calls)
g_psi : 0.01s CPU 0.00s WALL ( 226 calls) g_psi : 0.00s CPU 0.00s WALL ( 226 calls)
cdiaghg : 0.15s CPU 0.04s WALL ( 286 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 286 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.79s CPU 0.20s WALL ( 346 calls) h_psi:pot : 0.18s CPU 0.19s WALL ( 346 calls)
h_psi:calbec : 0.03s CPU 0.01s WALL ( 346 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 346 calls)
vloc_psi : 0.72s CPU 0.18s WALL ( 346 calls) vloc_psi : 0.16s CPU 0.17s WALL ( 346 calls)
add_vuspsi : 0.04s CPU 0.01s WALL ( 346 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 346 calls)
General routines General routines
calbec : 0.04s CPU 0.01s WALL ( 426 calls) calbec : 0.01s CPU 0.01s WALL ( 426 calls)
fft : 0.02s CPU 0.01s WALL ( 124 calls) fft : 0.01s CPU 0.01s WALL ( 124 calls)
fftw : 0.76s CPU 0.17s WALL ( 5440 calls) fftw : 0.17s CPU 0.17s WALL ( 5440 calls)
fftc : 2.25s CPU 0.57s WALL ( 11304 calls) fftc : 0.60s CPU 0.55s WALL ( 11304 calls)
fftcw : 0.41s CPU 0.10s WALL ( 2986 calls) fftcw : 0.10s CPU 0.09s WALL ( 2986 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.03s CPU 0.02s WALL ( 4 calls) exxinit : 0.01s CPU 0.02s WALL ( 4 calls)
vexx : 3.34s CPU 0.84s WALL ( 187 calls) vexx : 0.89s CPU 0.91s WALL ( 187 calls)
exxenergy : 0.42s CPU 0.11s WALL ( 7 calls) exxenergy : 0.12s CPU 0.13s WALL ( 7 calls)
PWSCF : 5.56s CPU 1.47s WALL PWSCF : 1.51s CPU 1.62s WALL
This run was terminated on: 19:21:41 2Oct2016 This run was terminated on: 20:23:39 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

90
test-suite/pw_hse/benchmark.out.SVN.inp=hse-si222.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:21:41 Program PWSCF v.6.0 starts on 5Feb2017 at 20:23:39
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from hse-si222.in Reading input from hse-si222.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -148,14 +148,14 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 140.90Mb Estimated max dynamical RAM per process > 140.90MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000 starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.2 Mb per-process dynamical memory: 1.2 Mb
@ -255,7 +255,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 11.8 Mb per-process dynamical memory: 11.8 Mb
@ -265,27 +265,27 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.6 ethr = 6.26E-07, avg # of iterations = 3.6
total cpu time spent up to now is 1.8 secs total cpu time spent up to now is 2.1 secs
total energy = -15.84129197 Ry total energy = -15.84129197 Ry
Harris-Foulkes estimate = -16.68764243 Ry Harris-Foulkes estimate = -15.84129263 Ry
estimated scf accuracy < 0.00004033 Ry estimated scf accuracy < 0.00004033 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.04E-07, avg # of iterations = 1.0 ethr = 5.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 3.0 secs
total energy = -15.84129291 Ry total energy = -15.84129291 Ry
Harris-Foulkes estimate = -16.68764236 Ry Harris-Foulkes estimate = -15.84129256 Ry
estimated scf accuracy < 0.00000308 Ry estimated scf accuracy < 0.00000308 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70 iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.84E-08, avg # of iterations = 1.0 ethr = 3.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs total cpu time spent up to now is 3.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -332,7 +332,7 @@
highest occupied, lowest unoccupied level (ev): 5.3801 7.6818 highest occupied, lowest unoccupied level (ev): 5.3801 7.6818
! total energy = -15.84129298 Ry ! total energy = -15.84129298 Ry
Harris-Foulkes estimate = -16.68764277 Ry Harris-Foulkes estimate = -15.84129298 Ry
estimated scf accuracy < 8.7E-09 Ry estimated scf accuracy < 8.7E-09 Ry
convergence has been achieved in 3 iterations convergence has been achieved in 3 iterations
@ -345,7 +345,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 3.6 secs total cpu time spent up to now is 4.1 secs
per-process dynamical memory: 11.8 Mb per-process dynamical memory: 11.8 Mb
@ -355,7 +355,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.84E-08, avg # of iterations = 3.0 ethr = 3.84E-08, avg # of iterations = 3.0
total cpu time spent up to now is 4.6 secs total cpu time spent up to now is 5.3 secs
End of self-consistent calculation End of self-consistent calculation
@ -402,12 +402,12 @@
highest occupied, lowest unoccupied level (ev): 5.3612 7.6921 highest occupied, lowest unoccupied level (ev): 5.3612 7.6921
! total energy = -15.84137397 Ry ! total energy = -15.84137397 Ry
Harris-Foulkes estimate = -16.68913942 Ry Harris-Foulkes estimate = -15.84137424 Ry
estimated scf accuracy < 0.00000074 Ry estimated scf accuracy < 0.00000074 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
! total energy = -15.84137495 Ry !! total energy = -15.84137495 Ry
Harris-Foulkes estimate = -15.84137522 Ry Harris-Foulkes estimate = -15.84137522 Ry
est. exchange err (dexx) = 0.00000098 Ry est. exchange err (dexx) = 0.00000098 Ry
- averaged Fock potential = 1.69578910 Ry - averaged Fock potential = 1.69578910 Ry
@ -416,66 +416,66 @@
EXX self-consistency reached EXX self-consistency reached
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -21.31 total stress (Ry/bohr**3) (kbar) P= -21.31
-0.00014490 0.00000000 0.00000000 -21.31 0.00 0.00 -0.00014490 0.00000000 0.00000000 -21.31 0.00 0.00
0.00000000 -0.00014490 -0.00000000 0.00 -21.31 -0.00 0.00000000 -0.00014490 0.00000000 0.00 -21.31 0.00
0.00000000 -0.00000000 -0.00014490 0.00 -0.00 -21.31 0.00000000 0.00000000 -0.00014490 0.00 0.00 -21.31
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.08s CPU 0.04s WALL ( 1 calls) init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 16.89s CPU 4.27s WALL ( 3 calls) electrons : 4.75s CPU 4.86s WALL ( 3 calls)
stress : 0.96s CPU 0.25s WALL ( 1 calls) stress : 0.36s CPU 0.36s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 16.65s CPU 4.20s WALL ( 9 calls) c_bands : 4.68s CPU 4.78s WALL ( 9 calls)
sum_band : 0.14s CPU 0.04s WALL ( 9 calls) sum_band : 0.03s CPU 0.03s WALL ( 9 calls)
v_of_rho : 0.09s CPU 0.04s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls) mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.04s CPU 0.01s WALL ( 250 calls) init_us_2 : 0.01s CPU 0.01s WALL ( 250 calls)
cegterg : 16.61s CPU 4.19s WALL ( 90 calls) cegterg : 4.67s CPU 4.76s WALL ( 90 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 16.33s CPU 4.12s WALL ( 285 calls) h_psi : 4.60s CPU 4.69s WALL ( 285 calls)
g_psi : 0.01s CPU 0.00s WALL ( 185 calls) g_psi : 0.00s CPU 0.00s WALL ( 185 calls)
cdiaghg : 0.13s CPU 0.03s WALL ( 245 calls) cdiaghg : 0.03s CPU 0.03s WALL ( 245 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.67s CPU 0.17s WALL ( 285 calls) h_psi:pot : 0.15s CPU 0.16s WALL ( 285 calls)
h_psi:calbec : 0.02s CPU 0.01s WALL ( 285 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 285 calls)
vloc_psi : 0.61s CPU 0.15s WALL ( 285 calls) vloc_psi : 0.13s CPU 0.14s WALL ( 285 calls)
add_vuspsi : 0.03s CPU 0.01s WALL ( 285 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 285 calls)
General routines General routines
calbec : 0.03s CPU 0.01s WALL ( 345 calls) calbec : 0.01s CPU 0.01s WALL ( 345 calls)
fft : 0.02s CPU 0.01s WALL ( 112 calls) fft : 0.00s CPU 0.01s WALL ( 112 calls)
fftw : 0.65s CPU 0.15s WALL ( 4544 calls) fftw : 0.14s CPU 0.14s WALL ( 4544 calls)
fftc : 12.92s CPU 3.23s WALL ( 64320 calls) fftc : 3.25s CPU 3.12s WALL ( 64320 calls)
fftcw : 0.29s CPU 0.07s WALL ( 2130 calls) fftcw : 0.08s CPU 0.07s WALL ( 2130 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.03s CPU 0.03s WALL ( 3 calls) exxinit : 0.02s CPU 0.02s WALL ( 3 calls)
vexx : 15.66s CPU 3.95s WALL ( 126 calls) vexx : 4.45s CPU 4.53s WALL ( 126 calls)
exxenergy : 1.94s CPU 0.49s WALL ( 5 calls) exxenergy : 0.63s CPU 0.64s WALL ( 5 calls)
PWSCF : 19.95s CPU 5.11s WALL PWSCF : 5.84s CPU 6.02s WALL
This run was terminated on: 19:21:46 2Oct2016 This run was terminated on: 20:23:45 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

100
test-suite/pw_hse/benchmark.out.SVN.inp=hse-si444.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:21:46 Program PWSCF v.6.0 starts on 5Feb2017 at 20:23:45
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from hse-si444.in Reading input from hse-si444.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -164,7 +164,7 @@
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 187.46Mb Estimated max dynamical RAM per process > 187.46MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -271,7 +271,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 15.2 Mb per-process dynamical memory: 15.2 Mb
@ -281,27 +281,27 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.8 ethr = 6.26E-07, avg # of iterations = 3.8
total cpu time spent up to now is 13.5 secs total cpu time spent up to now is 14.9 secs
total energy = -15.83303564 Ry total energy = -15.83303564 Ry
Harris-Foulkes estimate = -16.67065917 Ry Harris-Foulkes estimate = -15.83304886 Ry
estimated scf accuracy < 0.00007325 Ry estimated scf accuracy < 0.00007325 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.16E-07, avg # of iterations = 1.0 ethr = 9.16E-07, avg # of iterations = 1.0
total cpu time spent up to now is 19.6 secs total cpu time spent up to now is 21.7 secs
total energy = -15.83303744 Ry total energy = -15.83303744 Ry
Harris-Foulkes estimate = -16.67064785 Ry Harris-Foulkes estimate = -15.83303755 Ry
estimated scf accuracy < 0.00000457 Ry estimated scf accuracy < 0.00000457 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70 iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.72E-08, avg # of iterations = 1.0 ethr = 5.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.8 secs total cpu time spent up to now is 28.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -348,7 +348,7 @@
highest occupied, lowest unoccupied level (ev): 5.6431 7.5225 highest occupied, lowest unoccupied level (ev): 5.6431 7.5225
! total energy = -15.83303762 Ry ! total energy = -15.83303762 Ry
Harris-Foulkes estimate = -16.67064791 Ry Harris-Foulkes estimate = -15.83303761 Ry
estimated scf accuracy < 0.00000003 Ry estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations convergence has been achieved in 3 iterations
@ -361,7 +361,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 27.5 secs total cpu time spent up to now is 30.5 secs
per-process dynamical memory: 15.2 Mb per-process dynamical memory: 15.2 Mb
@ -371,17 +371,17 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.72E-08, avg # of iterations = 3.0 ethr = 5.72E-08, avg # of iterations = 3.0
total cpu time spent up to now is 36.2 secs total cpu time spent up to now is 40.2 secs
total energy = -15.83318226 Ry total energy = -15.83318226 Ry
Harris-Foulkes estimate = -16.67419498 Ry Harris-Foulkes estimate = -15.83318364 Ry
estimated scf accuracy < 0.00000323 Ry estimated scf accuracy < 0.00000323 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70 iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.03E-08, avg # of iterations = 1.0 ethr = 4.03E-08, avg # of iterations = 1.0
total cpu time spent up to now is 42.5 secs total cpu time spent up to now is 46.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -428,7 +428,7 @@
highest occupied, lowest unoccupied level (ev): 5.6217 7.5386 highest occupied, lowest unoccupied level (ev): 5.6217 7.5386
! total energy = -15.83318246 Ry ! total energy = -15.83318246 Ry
Harris-Foulkes estimate = -16.67419382 Ry Harris-Foulkes estimate = -15.83318249 Ry
estimated scf accuracy < 0.00000009 Ry estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 2 iterations convergence has been achieved in 2 iterations
@ -441,7 +441,7 @@
EXX: now go back to refine exchange calculation EXX: now go back to refine exchange calculation
total cpu time spent up to now is 44.1 secs total cpu time spent up to now is 49.0 secs
per-process dynamical memory: 15.2 Mb per-process dynamical memory: 15.2 Mb
@ -457,7 +457,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.36E-10, avg # of iterations = 2.0 ethr = 9.36E-10, avg # of iterations = 2.0
total cpu time spent up to now is 57.4 secs total cpu time spent up to now is 63.7 secs
End of self-consistent calculation End of self-consistent calculation
@ -504,12 +504,12 @@
highest occupied, lowest unoccupied level (ev): 5.6191 7.5402 highest occupied, lowest unoccupied level (ev): 5.6191 7.5402
! total energy = -15.83318477 Ry ! total energy = -15.83318477 Ry
Harris-Foulkes estimate = -16.67473919 Ry Harris-Foulkes estimate = -15.83318481 Ry
estimated scf accuracy < 0.00000008 Ry estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 1 iterations convergence has been achieved in 1 iterations
! total energy = -15.83318481 Ry !! total energy = -15.83318481 Ry
Harris-Foulkes estimate = -15.83318485 Ry Harris-Foulkes estimate = -15.83318485 Ry
est. exchange err (dexx) = 0.00000004 Ry est. exchange err (dexx) = 0.00000004 Ry
- averaged Fock potential = 1.68319882 Ry - averaged Fock potential = 1.68319882 Ry
@ -518,66 +518,66 @@
EXX self-consistency reached EXX self-consistency reached
entering subroutine stress ... Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -13.75 total stress (Ry/bohr**3) (kbar) P= -13.75
-0.00009346 -0.00000000 0.00000000 -13.75 -0.00 0.00 -0.00009346 -0.00000000 -0.00000000 -13.75 -0.00 -0.00
-0.00000000 -0.00009346 0.00000000 -0.00 -13.75 0.00 -0.00000000 -0.00009346 -0.00000000 -0.00 -13.75 -0.00
0.00000000 0.00000000 -0.00009346 0.00 0.00 -13.75 -0.00000000 -0.00000000 -0.00009346 -0.00 -0.00 -13.75
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.08s CPU 0.04s WALL ( 1 calls) init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 211.32s CPU 53.24s WALL ( 4 calls) electrons : 57.56s CPU 58.42s WALL ( 4 calls)
stress : 7.86s CPU 1.98s WALL ( 1 calls) stress : 2.73s CPU 2.75s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 211.01s CPU 53.15s WALL ( 12 calls) c_bands : 57.47s CPU 58.31s WALL ( 12 calls)
sum_band : 0.19s CPU 0.05s WALL ( 12 calls) sum_band : 0.04s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.11s CPU 0.05s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.06s CPU 0.01s WALL ( 330 calls) init_us_2 : 0.02s CPU 0.02s WALL ( 330 calls)
cegterg : 210.90s CPU 53.11s WALL ( 120 calls) cegterg : 57.45s CPU 58.26s WALL ( 120 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 210.55s CPU 53.02s WALL ( 365 calls) h_psi : 57.36s CPU 58.17s WALL ( 365 calls)
g_psi : 0.01s CPU 0.00s WALL ( 235 calls) g_psi : 0.00s CPU 0.00s WALL ( 235 calls)
cdiaghg : 0.16s CPU 0.04s WALL ( 305 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 305 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.85s CPU 0.21s WALL ( 365 calls) h_psi:pot : 0.17s CPU 0.20s WALL ( 365 calls)
h_psi:calbec : 0.03s CPU 0.01s WALL ( 365 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 365 calls)
vloc_psi : 0.77s CPU 0.20s WALL ( 365 calls) vloc_psi : 0.16s CPU 0.18s WALL ( 365 calls)
add_vuspsi : 0.04s CPU 0.01s WALL ( 365 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 365 calls)
General routines General routines
calbec : 0.04s CPU 0.01s WALL ( 445 calls) calbec : 0.01s CPU 0.01s WALL ( 445 calls)
fft : 0.02s CPU 0.01s WALL ( 135 calls) fft : 0.01s CPU 0.01s WALL ( 135 calls)
fftw : 0.78s CPU 0.18s WALL ( 5810 calls) fftw : 0.17s CPU 0.18s WALL ( 5810 calls)
fftc : 161.55s CPU 40.67s WALL ( 797696 calls) fftc : 38.81s CPU 38.65s WALL ( 797696 calls)
fftcw : 0.43s CPU 0.11s WALL ( 3276 calls) fftcw : 0.11s CPU 0.11s WALL ( 3276 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.05s CPU 0.04s WALL ( 4 calls) exxinit : 0.04s CPU 0.04s WALL ( 4 calls)
vexx : 209.70s CPU 52.81s WALL ( 206 calls) vexx : 57.18s CPU 57.96s WALL ( 206 calls)
exxenergy : 22.85s CPU 5.75s WALL ( 7 calls) exxenergy : 7.16s CPU 7.23s WALL ( 7 calls)
PWSCF : 4m 2.21s CPU 1m 1.09s WALL PWSCF : 1m 7.56s CPU 1m 8.57s WALL
This run was terminated on: 19:22:48 2Oct2016 This run was terminated on: 20:24:53 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

186
test-suite/pw_langevin/benchmark.out.SVN.inp=langevin.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:48 Program PWSCF v.6.0 starts on 5Feb2017 at 20:24:53
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from langevin.in Reading input from langevin.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -88,7 +88,7 @@
Smooth grid: 2761 G-vectors FFT dimensions: ( 20, 20, 30) Smooth grid: 2761 G-vectors FFT dimensions: ( 20, 20, 30)
Estimated max dynamical RAM per process > 6.39Mb Estimated max dynamical RAM per process > 6.39MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -97,7 +97,7 @@
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 4.6 Mb per-process dynamical memory: 4.7 Mb
Self-consistent Calculation Self-consistent Calculation
@ -135,7 +135,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.40E-04, avg # of iterations = 5.0 ethr = 1.40E-04, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
total energy = -2.41287140 Ry total energy = -2.41287140 Ry
Harris-Foulkes estimate = -2.42245879 Ry Harris-Foulkes estimate = -2.42245879 Ry
@ -155,7 +155,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.07E-06, avg # of iterations = 2.0 ethr = 4.07E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.5 secs
total energy = -2.41482111 Ry total energy = -2.41482111 Ry
Harris-Foulkes estimate = -2.41488335 Ry Harris-Foulkes estimate = -2.41488335 Ry
@ -175,7 +175,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.70E-08, avg # of iterations = 1.0 ethr = 7.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
total energy = -2.41483317 Ry total energy = -2.41483317 Ry
Harris-Foulkes estimate = -2.41483356 Ry Harris-Foulkes estimate = -2.41483356 Ry
@ -203,7 +203,7 @@
convergence has been achieved in 9 iterations convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000006 -0.00000008 0.00001913 atom 1 type 1 force = -0.00000006 -0.00000008 0.00001913
atom 2 type 1 force = 0.00000006 0.00000008 -0.00001913 atom 2 type 1 force = 0.00000006 0.00000008 -0.00001913
@ -227,7 +227,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -237,7 +237,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0 ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.8 secs
total energy = -2.41425391 Ry total energy = -2.41425391 Ry
Harris-Foulkes estimate = -2.41436340 Ry Harris-Foulkes estimate = -2.41436340 Ry
@ -247,7 +247,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.99E-05, avg # of iterations = 1.0 ethr = 1.99E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.9 secs
total energy = -2.41419994 Ry total energy = -2.41419994 Ry
Harris-Foulkes estimate = -2.41426255 Ry Harris-Foulkes estimate = -2.41426255 Ry
@ -257,7 +257,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.66E-06, avg # of iterations = 1.0 ethr = 6.66E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
total energy = -2.41421594 Ry total energy = -2.41421594 Ry
Harris-Foulkes estimate = -2.41421540 Ry Harris-Foulkes estimate = -2.41421540 Ry
@ -267,7 +267,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.71E-08, avg # of iterations = 1.0 ethr = 4.71E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -285,7 +285,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.02430100 atom 1 type 1 force = -0.00000000 -0.00000000 -0.02430100
atom 2 type 1 force = 0.00000000 0.00000000 0.02430100 atom 2 type 1 force = 0.00000000 0.00000000 0.02430100
@ -306,7 +306,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.9 secs total cpu time spent up to now is 1.1 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -316,7 +316,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0 ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.1 secs
total energy = -2.41473632 Ry total energy = -2.41473632 Ry
Harris-Foulkes estimate = -2.41477268 Ry Harris-Foulkes estimate = -2.41477268 Ry
@ -326,7 +326,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.66E-06, avg # of iterations = 1.0 ethr = 6.66E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.2 secs
total energy = -2.41471784 Ry total energy = -2.41471784 Ry
Harris-Foulkes estimate = -2.41473913 Ry Harris-Foulkes estimate = -2.41473913 Ry
@ -336,7 +336,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.25E-06, avg # of iterations = 1.0 ethr = 2.25E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.2 secs
total energy = -2.41472327 Ry total energy = -2.41472327 Ry
Harris-Foulkes estimate = -2.41472311 Ry Harris-Foulkes estimate = -2.41472311 Ry
@ -346,7 +346,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.43E-08, avg # of iterations = 1.0 ethr = 1.43E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.3 secs
End of self-consistent calculation End of self-consistent calculation
@ -364,7 +364,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000003 -0.00000003 -0.01058079 atom 1 type 1 force = -0.00000003 -0.00000003 -0.01058079
atom 2 type 1 force = 0.00000003 0.00000003 0.01058079 atom 2 type 1 force = 0.00000003 0.00000003 0.01058079
@ -385,7 +385,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.2 secs total cpu time spent up to now is 1.4 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -395,7 +395,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0 ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs total cpu time spent up to now is 1.5 secs
total energy = -2.41477392 Ry total energy = -2.41477392 Ry
Harris-Foulkes estimate = -2.41477523 Ry Harris-Foulkes estimate = -2.41477523 Ry
@ -405,7 +405,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.39E-07, avg # of iterations = 1.0 ethr = 2.39E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.5 secs
total energy = -2.41477327 Ry total energy = -2.41477327 Ry
Harris-Foulkes estimate = -2.41477402 Ry Harris-Foulkes estimate = -2.41477402 Ry
@ -415,7 +415,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.03E-08, avg # of iterations = 1.0 ethr = 8.03E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.6 secs
total energy = -2.41477346 Ry total energy = -2.41477346 Ry
Harris-Foulkes estimate = -2.41477345 Ry Harris-Foulkes estimate = -2.41477345 Ry
@ -425,7 +425,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.35E-10, avg # of iterations = 1.0 ethr = 5.35E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.6 secs
End of self-consistent calculation End of self-consistent calculation
@ -443,7 +443,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000001 -0.00000001 -0.00786347 atom 1 type 1 force = -0.00000001 -0.00000001 -0.00786347
atom 2 type 1 force = 0.00000001 0.00000001 0.00786347 atom 2 type 1 force = 0.00000001 0.00000001 0.00786347
@ -464,7 +464,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -474,7 +474,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 1.8 secs
total energy = -2.40247168 Ry total energy = -2.40247168 Ry
Harris-Foulkes estimate = -2.40479689 Ry Harris-Foulkes estimate = -2.40479689 Ry
@ -484,7 +484,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.24E-04, avg # of iterations = 1.0 ethr = 4.24E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 1.8 secs
total energy = -2.40122566 Ry total energy = -2.40122566 Ry
Harris-Foulkes estimate = -2.40264499 Ry Harris-Foulkes estimate = -2.40264499 Ry
@ -494,7 +494,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.44E-04, avg # of iterations = 1.0 ethr = 1.44E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 1.9 secs
total energy = -2.40159059 Ry total energy = -2.40159059 Ry
Harris-Foulkes estimate = -2.40158281 Ry Harris-Foulkes estimate = -2.40158281 Ry
@ -504,7 +504,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.61E-07, avg # of iterations = 1.0 ethr = 7.61E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 1.9 secs
total energy = -2.40159082 Ry total energy = -2.40159082 Ry
Harris-Foulkes estimate = -2.40159245 Ry Harris-Foulkes estimate = -2.40159245 Ry
@ -514,7 +514,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.84E-07, avg # of iterations = 1.0 ethr = 2.84E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 2.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -532,7 +532,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000030 0.00000030 0.15131497 atom 1 type 1 force = 0.00000030 0.00000030 0.15131497
atom 2 type 1 force = -0.00000030 -0.00000030 -0.15131497 atom 2 type 1 force = -0.00000030 -0.00000030 -0.15131497
@ -553,7 +553,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.8 secs total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -563,7 +563,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs total cpu time spent up to now is 2.2 secs
total energy = -2.41372364 Ry total energy = -2.41372364 Ry
Harris-Foulkes estimate = -2.41842662 Ry Harris-Foulkes estimate = -2.41842662 Ry
@ -573,7 +573,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.12E-04, avg # of iterations = 1.0 ethr = 8.12E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.2 secs
total energy = -2.41168774 Ry total energy = -2.41168774 Ry
Harris-Foulkes estimate = -2.41412591 Ry Harris-Foulkes estimate = -2.41412591 Ry
@ -583,7 +583,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.64E-04, avg # of iterations = 1.0 ethr = 2.64E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.3 secs
total energy = -2.41231593 Ry total energy = -2.41231593 Ry
Harris-Foulkes estimate = -2.41228837 Ry Harris-Foulkes estimate = -2.41228837 Ry
@ -593,7 +593,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.77E-06, avg # of iterations = 1.0 ethr = 2.77E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.3 secs
total energy = -2.41231711 Ry total energy = -2.41231711 Ry
Harris-Foulkes estimate = -2.41231761 Ry Harris-Foulkes estimate = -2.41231761 Ry
@ -603,7 +603,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.76E-07, avg # of iterations = 1.0 ethr = 3.76E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs total cpu time spent up to now is 2.4 secs
total energy = -2.41231946 Ry total energy = -2.41231946 Ry
Harris-Foulkes estimate = -2.41231789 Ry Harris-Foulkes estimate = -2.41231789 Ry
@ -613,7 +613,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 1.0 ethr = 1.73E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs total cpu time spent up to now is 2.4 secs
End of self-consistent calculation End of self-consistent calculation
@ -631,7 +631,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
convergence has been achieved in 6 iterations convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.04616430 atom 1 type 1 force = -0.00000000 -0.00000000 -0.04616430
atom 2 type 1 force = 0.00000000 0.00000000 0.04616430 atom 2 type 1 force = 0.00000000 0.00000000 0.04616430
@ -652,7 +652,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.5 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -662,7 +662,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 2.6 secs
total energy = -2.41351683 Ry total energy = -2.41351683 Ry
Harris-Foulkes estimate = -2.41501510 Ry Harris-Foulkes estimate = -2.41501510 Ry
@ -672,7 +672,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.76E-04, avg # of iterations = 1.0 ethr = 2.76E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 2.6 secs
total energy = -2.41271418 Ry total energy = -2.41271418 Ry
Harris-Foulkes estimate = -2.41362784 Ry Harris-Foulkes estimate = -2.41362784 Ry
@ -682,7 +682,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.42E-05, avg # of iterations = 1.0 ethr = 9.42E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs total cpu time spent up to now is 2.7 secs
total energy = -2.41294655 Ry total energy = -2.41294655 Ry
Harris-Foulkes estimate = -2.41294105 Ry Harris-Foulkes estimate = -2.41294105 Ry
@ -692,7 +692,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.98E-07, avg # of iterations = 1.0 ethr = 4.98E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs total cpu time spent up to now is 2.7 secs
total energy = -2.41294738 Ry total energy = -2.41294738 Ry
Harris-Foulkes estimate = -2.41294732 Ry Harris-Foulkes estimate = -2.41294732 Ry
@ -702,7 +702,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.07E-07, avg # of iterations = 1.0 ethr = 1.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 2.8 secs
End of self-consistent calculation End of self-consistent calculation
@ -720,7 +720,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000023 0.00000023 0.04934826 atom 1 type 1 force = 0.00000023 0.00000023 0.04934826
atom 2 type 1 force = -0.00000023 -0.00000023 -0.04934826 atom 2 type 1 force = -0.00000023 -0.00000023 -0.04934826
@ -741,7 +741,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.5 secs total cpu time spent up to now is 2.9 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -751,7 +751,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs total cpu time spent up to now is 3.0 secs
total energy = -2.40807627 Ry total energy = -2.40807627 Ry
Harris-Foulkes estimate = -2.41130318 Ry Harris-Foulkes estimate = -2.41130318 Ry
@ -761,7 +761,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.70E-04, avg # of iterations = 1.0 ethr = 5.70E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 3.0 secs
total energy = -2.40661469 Ry total energy = -2.40661469 Ry
Harris-Foulkes estimate = -2.40834170 Ry Harris-Foulkes estimate = -2.40834170 Ry
@ -771,7 +771,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 1.0 ethr = 1.88E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 3.1 secs
total energy = -2.40705321 Ry total energy = -2.40705321 Ry
Harris-Foulkes estimate = -2.40703474 Ry Harris-Foulkes estimate = -2.40703474 Ry
@ -781,7 +781,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.79E-06, avg # of iterations = 1.0 ethr = 1.79E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 3.1 secs
total energy = -2.40705470 Ry total energy = -2.40705470 Ry
Harris-Foulkes estimate = -2.40705411 Ry Harris-Foulkes estimate = -2.40705411 Ry
@ -791,7 +791,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.02E-07, avg # of iterations = 1.0 ethr = 2.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.2 secs
total energy = -2.40705633 Ry total energy = -2.40705633 Ry
Harris-Foulkes estimate = -2.40705510 Ry Harris-Foulkes estimate = -2.40705510 Ry
@ -801,7 +801,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 1.0 ethr = 1.38E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -819,7 +819,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
convergence has been achieved in 6 iterations convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.07406972 atom 1 type 1 force = 0.00000000 0.00000000 -0.07406972
atom 2 type 1 force = -0.00000000 -0.00000000 0.07406972 atom 2 type 1 force = -0.00000000 -0.00000000 0.07406972
@ -840,7 +840,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.8 secs total cpu time spent up to now is 3.3 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -850,7 +850,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0 ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs total cpu time spent up to now is 3.4 secs
total energy = -2.40750230 Ry total energy = -2.40750230 Ry
Harris-Foulkes estimate = -2.40750361 Ry Harris-Foulkes estimate = -2.40750361 Ry
@ -860,7 +860,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.45E-07, avg # of iterations = 1.0 ethr = 2.45E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs total cpu time spent up to now is 3.4 secs
total energy = -2.40750162 Ry total energy = -2.40750162 Ry
Harris-Foulkes estimate = -2.40750240 Ry Harris-Foulkes estimate = -2.40750240 Ry
@ -870,7 +870,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.37E-08, avg # of iterations = 1.0 ethr = 8.37E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 3.5 secs
total energy = -2.40750181 Ry total energy = -2.40750181 Ry
Harris-Foulkes estimate = -2.40750181 Ry Harris-Foulkes estimate = -2.40750181 Ry
@ -880,7 +880,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.08E-10, avg # of iterations = 1.0 ethr = 5.08E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 3.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -898,7 +898,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.07234225 atom 1 type 1 force = -0.00000000 -0.00000000 -0.07234225
atom 2 type 1 force = 0.00000000 0.00000000 0.07234225 atom 2 type 1 force = 0.00000000 0.00000000 0.07234225
@ -919,7 +919,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.1 secs total cpu time spent up to now is 3.6 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -929,7 +929,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.1 secs total cpu time spent up to now is 3.7 secs
total energy = -2.41361029 Ry total energy = -2.41361029 Ry
Harris-Foulkes estimate = -2.41405288 Ry Harris-Foulkes estimate = -2.41405288 Ry
@ -939,7 +939,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.24E-05, avg # of iterations = 1.0 ethr = 8.24E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs total cpu time spent up to now is 3.7 secs
total energy = -2.41337544 Ry total energy = -2.41337544 Ry
Harris-Foulkes estimate = -2.41364306 Ry Harris-Foulkes estimate = -2.41364306 Ry
@ -949,7 +949,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.82E-05, avg # of iterations = 1.0 ethr = 2.82E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs total cpu time spent up to now is 3.8 secs
total energy = -2.41344265 Ry total energy = -2.41344265 Ry
Harris-Foulkes estimate = -2.41344073 Ry Harris-Foulkes estimate = -2.41344073 Ry
@ -959,7 +959,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 1.0 ethr = 1.56E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs total cpu time spent up to now is 3.8 secs
total energy = -2.41344311 Ry total energy = -2.41344311 Ry
Harris-Foulkes estimate = -2.41344274 Ry Harris-Foulkes estimate = -2.41344274 Ry
@ -969,7 +969,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.88E-09, avg # of iterations = 1.0 ethr = 7.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs total cpu time spent up to now is 3.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -987,7 +987,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000012 -0.00000012 -0.03531456 atom 1 type 1 force = -0.00000012 -0.00000012 -0.03531456
atom 2 type 1 force = 0.00000012 0.00000012 0.03531456 atom 2 type 1 force = 0.00000012 0.00000012 0.03531456
@ -1011,55 +1011,55 @@ H 1.500000000 1.500000000 2.106390024 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.16s CPU 0.11s WALL ( 1 calls) init_run : 0.12s CPU 0.12s WALL ( 1 calls)
electrons : 4.84s CPU 2.42s WALL ( 10 calls) electrons : 2.70s CPU 2.79s WALL ( 10 calls)
update_pot : 0.67s CPU 0.48s WALL ( 9 calls) update_pot : 0.53s CPU 0.57s WALL ( 9 calls)
forces : 0.29s CPU 0.19s WALL ( 10 calls) forces : 0.21s CPU 0.21s WALL ( 10 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.06s CPU 0.04s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.89s CPU 0.65s WALL ( 52 calls) c_bands : 0.67s CPU 0.69s WALL ( 52 calls)
sum_band : 1.20s CPU 0.34s WALL ( 52 calls) sum_band : 0.34s CPU 0.34s WALL ( 52 calls)
v_of_rho : 2.46s CPU 1.42s WALL ( 62 calls) v_of_rho : 1.69s CPU 1.72s WALL ( 62 calls)
newd : 0.31s CPU 0.08s WALL ( 62 calls) newd : 0.09s CPU 0.09s WALL ( 62 calls)
mix_rho : 0.10s CPU 0.08s WALL ( 52 calls) mix_rho : 0.09s CPU 0.09s WALL ( 52 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 105 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 105 calls)
regterg : 0.88s CPU 0.63s WALL ( 52 calls) regterg : 0.66s CPU 0.67s WALL ( 52 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls)
addusdens : 0.27s CPU 0.07s WALL ( 52 calls) addusdens : 0.08s CPU 0.08s WALL ( 52 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.64s CPU 0.41s WALL ( 128 calls) h_psi : 0.43s CPU 0.43s WALL ( 128 calls)
s_psi : 0.00s CPU 0.00s WALL ( 128 calls) s_psi : 0.00s CPU 0.00s WALL ( 128 calls)
g_psi : 0.00s CPU 0.00s WALL ( 75 calls) g_psi : 0.00s CPU 0.00s WALL ( 75 calls)
rdiaghg : 0.06s CPU 0.06s WALL ( 118 calls) rdiaghg : 0.07s CPU 0.06s WALL ( 118 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.64s CPU 0.41s WALL ( 128 calls) h_psi:pot : 0.42s CPU 0.43s WALL ( 128 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 128 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 128 calls)
vloc_psi : 0.63s CPU 0.40s WALL ( 128 calls) vloc_psi : 0.41s CPU 0.42s WALL ( 128 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 128 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 128 calls)
General routines General routines
calbec : 0.03s CPU 0.01s WALL ( 220 calls) calbec : 0.01s CPU 0.01s WALL ( 220 calls)
fft : 2.00s CPU 0.77s WALL ( 981 calls) fft : 0.82s CPU 0.82s WALL ( 981 calls)
ffts : 0.09s CPU 0.03s WALL ( 114 calls) ffts : 0.03s CPU 0.03s WALL ( 114 calls)
fftw : 0.82s CPU 0.41s WALL ( 2890 calls) fftw : 0.45s CPU 0.43s WALL ( 2890 calls)
interpolate : 0.48s CPU 0.13s WALL ( 114 calls) interpolate : 0.14s CPU 0.14s WALL ( 114 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls)
PWSCF : 6.22s CPU 3.35s WALL PWSCF : 3.67s CPU 3.95s WALL
This run was terminated on: 19:22:51 2Oct2016 This run was terminated on: 20:24:57 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

188
test-suite/pw_langevin/benchmark.out.SVN.inp=langevin_smc.in
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@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:51 Program PWSCF v.6.0 starts on 5Feb2017 at 20:24:58
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from langevin_smc.in Reading input from langevin_smc.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -88,7 +88,7 @@
Smooth grid: 2761 G-vectors FFT dimensions: ( 20, 20, 30) Smooth grid: 2761 G-vectors FFT dimensions: ( 20, 20, 30)
Estimated max dynamical RAM per process > 6.39Mb Estimated max dynamical RAM per process > 6.39MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -97,7 +97,7 @@
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 4.6 Mb per-process dynamical memory: 4.7 Mb
Self-consistent Calculation Self-consistent Calculation
@ -115,7 +115,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0 ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
total energy = -2.39240911 Ry total energy = -2.39240911 Ry
Harris-Foulkes estimate = -2.48324473 Ry Harris-Foulkes estimate = -2.48324473 Ry
@ -135,7 +135,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.40E-04, avg # of iterations = 5.0 ethr = 1.40E-04, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs total cpu time spent up to now is 0.4 secs
total energy = -2.41287140 Ry total energy = -2.41287140 Ry
Harris-Foulkes estimate = -2.42245879 Ry Harris-Foulkes estimate = -2.42245879 Ry
@ -155,7 +155,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.07E-06, avg # of iterations = 2.0 ethr = 4.07E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs total cpu time spent up to now is 0.5 secs
total energy = -2.41482111 Ry total energy = -2.41482111 Ry
Harris-Foulkes estimate = -2.41488335 Ry Harris-Foulkes estimate = -2.41488335 Ry
@ -175,7 +175,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.70E-08, avg # of iterations = 1.0 ethr = 7.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs total cpu time spent up to now is 0.6 secs
total energy = -2.41483317 Ry total energy = -2.41483317 Ry
Harris-Foulkes estimate = -2.41483356 Ry Harris-Foulkes estimate = -2.41483356 Ry
@ -203,7 +203,7 @@
convergence has been achieved in 9 iterations convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000006 -0.00000008 0.00001913 atom 1 type 1 force = -0.00000006 -0.00000008 0.00001913
atom 2 type 1 force = 0.00000006 0.00000008 -0.00001913 atom 2 type 1 force = 0.00000006 0.00000008 -0.00001913
@ -227,7 +227,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.6 secs total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -237,7 +237,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0 ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.8 secs
total energy = -2.41425391 Ry total energy = -2.41425391 Ry
Harris-Foulkes estimate = -2.41436340 Ry Harris-Foulkes estimate = -2.41436340 Ry
@ -247,7 +247,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.99E-05, avg # of iterations = 1.0 ethr = 1.99E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs total cpu time spent up to now is 0.9 secs
total energy = -2.41419994 Ry total energy = -2.41419994 Ry
Harris-Foulkes estimate = -2.41426255 Ry Harris-Foulkes estimate = -2.41426255 Ry
@ -257,7 +257,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.66E-06, avg # of iterations = 1.0 ethr = 6.66E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 0.9 secs
total energy = -2.41421594 Ry total energy = -2.41421594 Ry
Harris-Foulkes estimate = -2.41421540 Ry Harris-Foulkes estimate = -2.41421540 Ry
@ -267,7 +267,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.71E-08, avg # of iterations = 1.0 ethr = 4.71E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs total cpu time spent up to now is 1.0 secs
End of self-consistent calculation End of self-consistent calculation
@ -285,7 +285,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.02430100 atom 1 type 1 force = -0.00000000 -0.00000000 -0.02430100
atom 2 type 1 force = 0.00000000 0.00000000 0.02430100 atom 2 type 1 force = 0.00000000 0.00000000 0.02430100
@ -315,7 +315,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.9 secs total cpu time spent up to now is 1.1 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -325,7 +325,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.1 secs
total energy = -2.41187636 Ry total energy = -2.41187636 Ry
Harris-Foulkes estimate = -2.41204471 Ry Harris-Foulkes estimate = -2.41204471 Ry
@ -335,7 +335,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.08E-05, avg # of iterations = 1.0 ethr = 3.08E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs total cpu time spent up to now is 1.2 secs
total energy = -2.41179278 Ry total energy = -2.41179278 Ry
Harris-Foulkes estimate = -2.41188950 Ry Harris-Foulkes estimate = -2.41188950 Ry
@ -345,7 +345,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 1.0 ethr = 1.04E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.2 secs
total energy = -2.41181728 Ry total energy = -2.41181728 Ry
Harris-Foulkes estimate = -2.41181645 Ry Harris-Foulkes estimate = -2.41181645 Ry
@ -355,7 +355,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.27E-08, avg # of iterations = 1.0 ethr = 7.27E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.3 secs
total energy = -2.41181745 Ry total energy = -2.41181745 Ry
Harris-Foulkes estimate = -2.41181729 Ry Harris-Foulkes estimate = -2.41181729 Ry
@ -365,7 +365,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.69E-10, avg # of iterations = 1.0 ethr = 7.69E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.3 secs
End of self-consistent calculation End of self-consistent calculation
@ -383,7 +383,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.04999548 atom 1 type 1 force = 0.00000000 0.00000000 -0.04999548
atom 2 type 1 force = -0.00000000 -0.00000000 0.04999548 atom 2 type 1 force = -0.00000000 -0.00000000 0.04999548
@ -413,7 +413,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.2 secs total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -423,7 +423,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.5 secs
total energy = -2.41480996 Ry total energy = -2.41480996 Ry
Harris-Foulkes estimate = -2.41579159 Ry Harris-Foulkes estimate = -2.41579159 Ry
@ -433,7 +433,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.81E-04, avg # of iterations = 1.0 ethr = 1.81E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 1.6 secs
total energy = -2.41428853 Ry total energy = -2.41428853 Ry
Harris-Foulkes estimate = -2.41488307 Ry Harris-Foulkes estimate = -2.41488307 Ry
@ -443,7 +443,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.17E-05, avg # of iterations = 1.0 ethr = 6.17E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.6 secs
total energy = -2.41443939 Ry total energy = -2.41443939 Ry
Harris-Foulkes estimate = -2.41443557 Ry Harris-Foulkes estimate = -2.41443557 Ry
@ -453,7 +453,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.36E-07, avg # of iterations = 1.0 ethr = 3.36E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs total cpu time spent up to now is 1.7 secs
total energy = -2.41444015 Ry total energy = -2.41444015 Ry
Harris-Foulkes estimate = -2.41443975 Ry Harris-Foulkes estimate = -2.41443975 Ry
@ -463,7 +463,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.26E-08, avg # of iterations = 1.0 ethr = 4.26E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 1.7 secs
End of self-consistent calculation End of self-consistent calculation
@ -481,7 +481,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000010 0.00000010 0.02143227 atom 1 type 1 force = 0.00000010 0.00000010 0.02143227
atom 2 type 1 force = -0.00000010 -0.00000010 -0.02143227 atom 2 type 1 force = -0.00000010 -0.00000010 -0.02143227
@ -511,7 +511,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -521,7 +521,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs total cpu time spent up to now is 1.9 secs
total energy = -2.40969858 Ry total energy = -2.40969858 Ry
Harris-Foulkes estimate = -2.41138115 Ry Harris-Foulkes estimate = -2.41138115 Ry
@ -531,7 +531,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.01E-04, avg # of iterations = 1.0 ethr = 3.01E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 2.0 secs
total energy = -2.40891055 Ry total energy = -2.40891055 Ry
Harris-Foulkes estimate = -2.40983441 Ry Harris-Foulkes estimate = -2.40983441 Ry
@ -541,7 +541,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-04, avg # of iterations = 1.0 ethr = 1.00E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 2.0 secs
total energy = -2.40914514 Ry total energy = -2.40914514 Ry
Harris-Foulkes estimate = -2.40913598 Ry Harris-Foulkes estimate = -2.40913598 Ry
@ -551,7 +551,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.55E-07, avg # of iterations = 1.0 ethr = 8.55E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 2.1 secs
total energy = -2.40914624 Ry total energy = -2.40914624 Ry
Harris-Foulkes estimate = -2.40914542 Ry Harris-Foulkes estimate = -2.40914542 Ry
@ -561,7 +561,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.20E-08, avg # of iterations = 1.0 ethr = 6.20E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs total cpu time spent up to now is 2.1 secs
total energy = -2.40914706 Ry total energy = -2.40914706 Ry
Harris-Foulkes estimate = -2.40914637 Ry Harris-Foulkes estimate = -2.40914637 Ry
@ -571,7 +571,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.12E-10, avg # of iterations = 1.0 ethr = 6.12E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs total cpu time spent up to now is 2.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -589,7 +589,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
convergence has been achieved in 6 iterations convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000001 -0.00000001 -0.06535342 atom 1 type 1 force = -0.00000001 -0.00000001 -0.06535342
atom 2 type 1 force = 0.00000001 0.00000001 0.06535342 atom 2 type 1 force = 0.00000001 0.00000001 0.06535342
@ -619,7 +619,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -629,7 +629,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0 ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs total cpu time spent up to now is 2.3 secs
total energy = -2.41140649 Ry total energy = -2.41140649 Ry
Harris-Foulkes estimate = -2.41145999 Ry Harris-Foulkes estimate = -2.41145999 Ry
@ -639,7 +639,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.94E-06, avg # of iterations = 1.0 ethr = 9.94E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs total cpu time spent up to now is 2.4 secs
total energy = -2.41137867 Ry total energy = -2.41137867 Ry
Harris-Foulkes estimate = -2.41141051 Ry Harris-Foulkes estimate = -2.41141051 Ry
@ -649,7 +649,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.39E-06, avg # of iterations = 1.0 ethr = 3.39E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.4 secs
total energy = -2.41138667 Ry total energy = -2.41138667 Ry
Harris-Foulkes estimate = -2.41138642 Ry Harris-Foulkes estimate = -2.41138642 Ry
@ -659,7 +659,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 1.0 ethr = 2.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 2.5 secs
End of self-consistent calculation End of self-consistent calculation
@ -677,7 +677,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000007 -0.00000007 -0.05293866 atom 1 type 1 force = -0.00000007 -0.00000007 -0.05293866
atom 2 type 1 force = 0.00000007 0.00000007 0.05293866 atom 2 type 1 force = 0.00000007 0.00000007 0.05293866
@ -707,7 +707,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 2.6 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -717,7 +717,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 2.7 secs
total energy = -2.41506806 Ry total energy = -2.41506806 Ry
Harris-Foulkes estimate = -2.41569750 Ry Harris-Foulkes estimate = -2.41569750 Ry
@ -727,7 +727,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.16E-04, avg # of iterations = 1.0 ethr = 1.16E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs total cpu time spent up to now is 2.7 secs
total energy = -2.41473601 Ry total energy = -2.41473601 Ry
Harris-Foulkes estimate = -2.41511513 Ry Harris-Foulkes estimate = -2.41511513 Ry
@ -737,7 +737,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.96E-05, avg # of iterations = 1.0 ethr = 3.96E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs total cpu time spent up to now is 2.8 secs
total energy = -2.41483205 Ry total energy = -2.41483205 Ry
Harris-Foulkes estimate = -2.41482945 Ry Harris-Foulkes estimate = -2.41482945 Ry
@ -747,7 +747,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.21E-07, avg # of iterations = 1.0 ethr = 2.21E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 2.8 secs
total energy = -2.41483263 Ry total energy = -2.41483263 Ry
Harris-Foulkes estimate = -2.41483221 Ry Harris-Foulkes estimate = -2.41483221 Ry
@ -757,7 +757,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.65E-08, avg # of iterations = 1.0 ethr = 1.65E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 2.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -775,7 +775,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000001 -0.00000001 0.00057778 atom 1 type 1 force = -0.00000001 -0.00000001 0.00057778
atom 2 type 1 force = 0.00000001 0.00000001 -0.00057778 atom 2 type 1 force = 0.00000001 0.00000001 -0.00057778
@ -805,7 +805,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.5 secs total cpu time spent up to now is 3.0 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -815,7 +815,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 3.0 secs
total energy = -2.41267316 Ry total energy = -2.41267316 Ry
Harris-Foulkes estimate = -2.41304400 Ry Harris-Foulkes estimate = -2.41304400 Ry
@ -825,7 +825,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.74E-05, avg # of iterations = 1.0 ethr = 6.74E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 3.1 secs
total energy = -2.41248327 Ry total energy = -2.41248327 Ry
Harris-Foulkes estimate = -2.41270176 Ry Harris-Foulkes estimate = -2.41270176 Ry
@ -835,7 +835,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.27E-05, avg # of iterations = 1.0 ethr = 2.27E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.1 secs
total energy = -2.41253942 Ry total energy = -2.41253942 Ry
Harris-Foulkes estimate = -2.41253787 Ry Harris-Foulkes estimate = -2.41253787 Ry
@ -845,7 +845,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 1.0 ethr = 1.37E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.2 secs
total energy = -2.41253975 Ry total energy = -2.41253975 Ry
Harris-Foulkes estimate = -2.41253949 Ry Harris-Foulkes estimate = -2.41253949 Ry
@ -855,7 +855,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 5.33E-09, avg # of iterations = 1.0 ethr = 5.33E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs total cpu time spent up to now is 3.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -873,7 +873,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000008 0.00000008 0.05491406 atom 1 type 1 force = 0.00000008 0.00000008 0.05491406
atom 2 type 1 force = -0.00000008 -0.00000008 -0.05491406 atom 2 type 1 force = -0.00000008 -0.00000008 -0.05491406
@ -903,7 +903,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.8 secs total cpu time spent up to now is 3.3 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -913,7 +913,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0 ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.9 secs total cpu time spent up to now is 3.4 secs
total energy = -2.41491477 Ry total energy = -2.41491477 Ry
Harris-Foulkes estimate = -2.41549547 Ry Harris-Foulkes estimate = -2.41549547 Ry
@ -923,7 +923,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.04E-04, avg # of iterations = 1.0 ethr = 1.04E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs total cpu time spent up to now is 3.5 secs
total energy = -2.41463911 Ry total energy = -2.41463911 Ry
Harris-Foulkes estimate = -2.41496190 Ry Harris-Foulkes estimate = -2.41496190 Ry
@ -933,7 +933,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.44E-05, avg # of iterations = 1.0 ethr = 3.44E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 3.5 secs
total energy = -2.41472224 Ry total energy = -2.41472224 Ry
Harris-Foulkes estimate = -2.41471930 Ry Harris-Foulkes estimate = -2.41471930 Ry
@ -943,7 +943,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.71E-07, avg # of iterations = 1.0 ethr = 2.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 3.6 secs
total energy = -2.41472269 Ry total energy = -2.41472269 Ry
Harris-Foulkes estimate = -2.41472229 Ry Harris-Foulkes estimate = -2.41472229 Ry
@ -953,7 +953,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.17E-09, avg # of iterations = 1.0 ethr = 8.17E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs total cpu time spent up to now is 3.6 secs
End of self-consistent calculation End of self-consistent calculation
@ -971,7 +971,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
convergence has been achieved in 5 iterations convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000003 -0.00000003 -0.01063881 atom 1 type 1 force = -0.00000003 -0.00000003 -0.01063881
atom 2 type 1 force = 0.00000003 0.00000003 0.01063881 atom 2 type 1 force = 0.00000003 0.00000003 0.01063881
@ -1001,7 +1001,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.1 secs total cpu time spent up to now is 3.7 secs
per-process dynamical memory: 4.7 Mb per-process dynamical memory: 4.7 Mb
@ -1011,7 +1011,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0 ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs total cpu time spent up to now is 3.8 secs
total energy = -2.41481686 Ry total energy = -2.41481686 Ry
Harris-Foulkes estimate = -2.41482344 Ry Harris-Foulkes estimate = -2.41482344 Ry
@ -1021,7 +1021,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.20E-06, avg # of iterations = 1.0 ethr = 1.20E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs total cpu time spent up to now is 3.8 secs
total energy = -2.41481356 Ry total energy = -2.41481356 Ry
Harris-Foulkes estimate = -2.41481738 Ry Harris-Foulkes estimate = -2.41481738 Ry
@ -1031,7 +1031,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 4.03E-07, avg # of iterations = 1.0 ethr = 4.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs total cpu time spent up to now is 3.9 secs
total energy = -2.41481453 Ry total energy = -2.41481453 Ry
Harris-Foulkes estimate = -2.41481450 Ry Harris-Foulkes estimate = -2.41481450 Ry
@ -1041,7 +1041,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.64E-09, avg # of iterations = 1.0 ethr = 2.64E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs total cpu time spent up to now is 3.9 secs
End of self-consistent calculation End of self-consistent calculation
@ -1059,7 +1059,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
convergence has been achieved in 4 iterations convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au): Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000002 -0.00000002 -0.00445257 atom 1 type 1 force = -0.00000002 -0.00000002 -0.00445257
atom 2 type 1 force = 0.00000002 0.00000002 0.00445257 atom 2 type 1 force = 0.00000002 0.00000002 0.00445257
@ -1092,55 +1092,55 @@ H 1.500000000 1.500000000 2.098766495 0 0 1
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.16s CPU 0.11s WALL ( 1 calls) init_run : 0.12s CPU 0.12s WALL ( 1 calls)
electrons : 4.84s CPU 2.43s WALL ( 10 calls) electrons : 2.71s CPU 2.86s WALL ( 10 calls)
update_pot : 0.67s CPU 0.48s WALL ( 9 calls) update_pot : 0.53s CPU 0.57s WALL ( 9 calls)
forces : 0.29s CPU 0.19s WALL ( 10 calls) forces : 0.21s CPU 0.21s WALL ( 10 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.06s CPU 0.04s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.89s CPU 0.65s WALL ( 52 calls) c_bands : 0.67s CPU 0.70s WALL ( 52 calls)
sum_band : 1.20s CPU 0.34s WALL ( 52 calls) sum_band : 0.33s CPU 0.34s WALL ( 52 calls)
v_of_rho : 2.46s CPU 1.41s WALL ( 62 calls) v_of_rho : 1.70s CPU 1.72s WALL ( 62 calls)
newd : 0.31s CPU 0.08s WALL ( 62 calls) newd : 0.09s CPU 0.09s WALL ( 62 calls)
mix_rho : 0.10s CPU 0.08s WALL ( 52 calls) mix_rho : 0.09s CPU 0.09s WALL ( 52 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 105 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 105 calls)
regterg : 0.87s CPU 0.63s WALL ( 52 calls) regterg : 0.66s CPU 0.67s WALL ( 52 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls)
addusdens : 0.27s CPU 0.07s WALL ( 52 calls) addusdens : 0.08s CPU 0.08s WALL ( 52 calls)
Called by *egterg: Called by *egterg:
h_psi : 0.63s CPU 0.41s WALL ( 129 calls) h_psi : 0.43s CPU 0.44s WALL ( 129 calls)
s_psi : 0.00s CPU 0.00s WALL ( 129 calls) s_psi : 0.00s CPU 0.00s WALL ( 129 calls)
g_psi : 0.00s CPU 0.00s WALL ( 76 calls) g_psi : 0.00s CPU 0.00s WALL ( 76 calls)
rdiaghg : 0.06s CPU 0.06s WALL ( 119 calls) rdiaghg : 0.07s CPU 0.07s WALL ( 119 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.63s CPU 0.41s WALL ( 129 calls) h_psi:pot : 0.42s CPU 0.43s WALL ( 129 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 129 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 129 calls)
vloc_psi : 0.62s CPU 0.40s WALL ( 129 calls) vloc_psi : 0.41s CPU 0.42s WALL ( 129 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 129 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 129 calls)
General routines General routines
calbec : 0.03s CPU 0.01s WALL ( 221 calls) calbec : 0.01s CPU 0.01s WALL ( 221 calls)
fft : 2.00s CPU 0.77s WALL ( 981 calls) fft : 0.82s CPU 0.82s WALL ( 981 calls)
ffts : 0.09s CPU 0.03s WALL ( 114 calls) ffts : 0.03s CPU 0.03s WALL ( 114 calls)
fftw : 0.81s CPU 0.41s WALL ( 2884 calls) fftw : 0.45s CPU 0.44s WALL ( 2884 calls)
interpolate : 0.48s CPU 0.13s WALL ( 114 calls) interpolate : 0.13s CPU 0.14s WALL ( 114 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls)
PWSCF : 6.20s CPU 3.35s WALL PWSCF : 3.68s CPU 4.00s WALL
This run was terminated on: 19:22:54 2Oct2016 This run was terminated on: 20:25: 2 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

36
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav-12-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:55 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 2
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav-12-kauto.in Reading input from lattice-ibrav-12-kauto.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -79,7 +79,7 @@
Dense grid: 50377 G-vectors FFT dimensions: ( 32, 48, 64) Dense grid: 50377 G-vectors FFT dimensions: ( 32, 48, 64)
Estimated max dynamical RAM per process > 27.60Mb Estimated max dynamical RAM per process > 27.60MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.004315 Check: negative starting charge= -0.004315
@ -164,43 +164,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.16s CPU 0.10s WALL ( 1 calls) init_run : 0.10s CPU 0.11s WALL ( 1 calls)
electrons : 0.50s CPU 0.19s WALL ( 1 calls) electrons : 0.20s CPU 0.22s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.05s CPU 0.02s WALL ( 1 calls) wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.06s CPU 0.03s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.24s CPU 0.07s WALL ( 4 calls) c_bands : 0.06s CPU 0.06s WALL ( 4 calls)
sum_band : 0.12s CPU 0.05s WALL ( 4 calls) sum_band : 0.04s CPU 0.04s WALL ( 4 calls)
v_of_rho : 0.14s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls) mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
cegterg : 0.24s CPU 0.07s WALL ( 8 calls) cegterg : 0.06s CPU 0.06s WALL ( 8 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.27s CPU 0.08s WALL ( 22 calls) h_psi : 0.07s CPU 0.07s WALL ( 22 calls)
g_psi : 0.00s CPU 0.00s WALL ( 12 calls) g_psi : 0.00s CPU 0.00s WALL ( 12 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 20 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.27s CPU 0.08s WALL ( 22 calls) h_psi:pot : 0.07s CPU 0.07s WALL ( 22 calls)
vloc_psi : 0.27s CPU 0.08s WALL ( 22 calls) vloc_psi : 0.07s CPU 0.07s WALL ( 22 calls)
General routines General routines
fft : 0.08s CPU 0.04s WALL ( 19 calls) fft : 0.04s CPU 0.04s WALL ( 19 calls)
fftw : 0.27s CPU 0.07s WALL ( 56 calls) fftw : 0.07s CPU 0.07s WALL ( 56 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.68s CPU 0.31s WALL PWSCF : 0.31s CPU 0.38s WALL
This run was terminated on: 19:22:55 2Oct2016 This run was terminated on: 20:25: 2 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

26
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav-12.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:55 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 2
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav-12.in Reading input from lattice-ibrav-12.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 25189 G-vectors FFT dimensions: ( 32, 48, 64) Dense grid: 25189 G-vectors FFT dimensions: ( 32, 48, 64)
Estimated max dynamical RAM per process > 17.08Mb Estimated max dynamical RAM per process > 17.08MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.004315 Check: negative starting charge= -0.004315
@ -114,7 +114,7 @@
negative rho (up, down): 2.692E-04 0.000E+00 negative rho (up, down): 2.692E-04 0.000E+00
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.2 secs
total energy = -2.23151436 Ry total energy = -2.23151436 Ry
Harris-Foulkes estimate = -2.23193603 Ry Harris-Foulkes estimate = -2.23193603 Ry
@ -161,18 +161,18 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.09s CPU 0.07s WALL ( 1 calls) init_run : 0.07s CPU 0.08s WALL ( 1 calls)
electrons : 0.23s CPU 0.12s WALL ( 1 calls) electrons : 0.14s CPU 0.15s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.05s CPU 0.03s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls) c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.06s CPU 0.03s WALL ( 4 calls) sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.15s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls) mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
regterg : 0.03s CPU 0.03s WALL ( 4 calls) regterg : 0.03s CPU 0.03s WALL ( 4 calls)
@ -189,15 +189,15 @@
vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls) vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls)
General routines General routines
fft : 0.09s CPU 0.04s WALL ( 19 calls) fft : 0.04s CPU 0.05s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 26 calls) fftw : 0.03s CPU 0.03s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.34s CPU 0.21s WALL PWSCF : 0.22s CPU 0.26s WALL
This run was terminated on: 19:22:55 2Oct2016 This run was terminated on: 20:25: 2 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

38
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav-5-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:55 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 2
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav-5-kauto.in Reading input from lattice-ibrav-5-kauto.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 11935 G-vectors FFT dimensions: ( 32, 32, 32) Dense grid: 11935 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 7.21Mb Estimated max dynamical RAM per process > 7.21MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -101,7 +101,7 @@
negative rho (up, down): 4.538E-07 0.000E+00 negative rho (up, down): 4.538E-07 0.000E+00
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -2.21992371 Ry total energy = -2.21992371 Ry
Harris-Foulkes estimate = -2.28985690 Ry Harris-Foulkes estimate = -2.28985690 Ry
@ -164,43 +164,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.05s CPU 0.02s WALL ( 1 calls) init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.20s CPU 0.06s WALL ( 1 calls) electrons : 0.07s CPU 0.07s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.10s CPU 0.03s WALL ( 4 calls) c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.05s CPU 0.01s WALL ( 4 calls) sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.04s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls) mix_rho : 0.00s CPU 0.01s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
cegterg : 0.10s CPU 0.03s WALL ( 12 calls) cegterg : 0.03s CPU 0.03s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.11s CPU 0.03s WALL ( 35 calls) h_psi : 0.03s CPU 0.03s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls) g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.11s CPU 0.03s WALL ( 35 calls) h_psi:pot : 0.03s CPU 0.03s WALL ( 35 calls)
vloc_psi : 0.11s CPU 0.03s WALL ( 35 calls) vloc_psi : 0.03s CPU 0.03s WALL ( 35 calls)
General routines General routines
fft : 0.03s CPU 0.01s WALL ( 19 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls)
fftw : 0.12s CPU 0.03s WALL ( 88 calls) fftw : 0.03s CPU 0.03s WALL ( 88 calls)
davcio : 0.00s CPU 0.00s WALL ( 3 calls) davcio : 0.00s CPU 0.00s WALL ( 3 calls)
PWSCF : 0.27s CPU 0.10s WALL PWSCF : 0.11s CPU 0.14s WALL
This run was terminated on: 19:22:55 2Oct2016 This run was terminated on: 20:25: 3 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

40
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav-5.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:56 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 3
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav-5.in Reading input from lattice-ibrav-5.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 5968 G-vectors FFT dimensions: ( 32, 32, 32) Dense grid: 5968 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 4.70Mb Estimated max dynamical RAM per process > 4.70MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -119,7 +119,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.20E-05, avg # of iterations = 2.0 ethr = 3.20E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -2.23698387 Ry total energy = -2.23698387 Ry
Harris-Foulkes estimate = -2.23698362 Ry Harris-Foulkes estimate = -2.23698362 Ry
@ -129,7 +129,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.67E-06, avg # of iterations = 1.0 ethr = 1.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -2.23698656 Ry total energy = -2.23698656 Ry
Harris-Foulkes estimate = -2.23698504 Ry Harris-Foulkes estimate = -2.23698504 Ry
@ -164,43 +164,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.02s CPU 0.01s WALL ( 1 calls) init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.10s CPU 0.04s WALL ( 1 calls) electrons : 0.05s CPU 0.05s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.02s CPU 0.01s WALL ( 5 calls) c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
sum_band : 0.03s CPU 0.01s WALL ( 5 calls) sum_band : 0.01s CPU 0.01s WALL ( 5 calls)
v_of_rho : 0.04s CPU 0.01s WALL ( 6 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 6 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 5 calls) mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
Called by c_bands: Called by c_bands:
regterg : 0.02s CPU 0.01s WALL ( 5 calls) regterg : 0.01s CPU 0.01s WALL ( 5 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.02s CPU 0.01s WALL ( 14 calls) h_psi : 0.01s CPU 0.01s WALL ( 14 calls)
g_psi : 0.00s CPU 0.00s WALL ( 8 calls) g_psi : 0.00s CPU 0.00s WALL ( 8 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.02s CPU 0.01s WALL ( 14 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 14 calls)
vloc_psi : 0.02s CPU 0.01s WALL ( 14 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 14 calls)
General routines General routines
fft : 0.04s CPU 0.01s WALL ( 23 calls) fft : 0.01s CPU 0.01s WALL ( 23 calls)
fftw : 0.02s CPU 0.01s WALL ( 33 calls) fftw : 0.01s CPU 0.01s WALL ( 33 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.14s CPU 0.07s WALL PWSCF : 0.08s CPU 0.11s WALL
This run was terminated on: 19:22:56 2Oct2016 This run was terminated on: 20:25: 3 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

24
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav0-cell_parameters+a.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:56 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 3
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav0-cell_parameters+a.in Reading input from lattice-ibrav0-cell_parameters+a.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 23673 G-vectors FFT dimensions: ( 32, 48, 64) Dense grid: 23673 G-vectors FFT dimensions: ( 32, 48, 64)
Estimated max dynamical RAM per process > 16.46Mb Estimated max dynamical RAM per process > 16.46MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.003955 Check: negative starting charge= -0.003955
@ -161,18 +161,18 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.20s CPU 0.18s WALL ( 1 calls) init_run : 0.19s CPU 0.20s WALL ( 1 calls)
electrons : 0.24s CPU 0.12s WALL ( 1 calls) electrons : 0.14s CPU 0.16s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.11s CPU 0.09s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls) c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.06s CPU 0.03s WALL ( 4 calls) sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.16s CPU 0.05s WALL ( 5 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls) mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
regterg : 0.03s CPU 0.03s WALL ( 4 calls) regterg : 0.03s CPU 0.03s WALL ( 4 calls)
@ -189,15 +189,15 @@
vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls) vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls)
General routines General routines
fft : 0.09s CPU 0.04s WALL ( 19 calls) fft : 0.04s CPU 0.05s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 26 calls) fftw : 0.03s CPU 0.03s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.46s CPU 0.32s WALL PWSCF : 0.34s CPU 0.40s WALL
This run was terminated on: 19:22:56 2Oct2016 This run was terminated on: 20:25: 3 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

22
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav0-cell_parameters+celldm.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:56 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 3
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav0-cell_parameters+celldm.in Reading input from lattice-ibrav0-cell_parameters+celldm.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 23673 G-vectors FFT dimensions: ( 32, 48, 64) Dense grid: 23673 G-vectors FFT dimensions: ( 32, 48, 64)
Estimated max dynamical RAM per process > 16.46Mb Estimated max dynamical RAM per process > 16.46MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.003955 Check: negative starting charge= -0.003955
@ -161,17 +161,17 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.23s CPU 0.21s WALL ( 1 calls) init_run : 0.19s CPU 0.20s WALL ( 1 calls)
electrons : 0.23s CPU 0.12s WALL ( 1 calls) electrons : 0.14s CPU 0.16s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.11s CPU 0.09s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls) c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.06s CPU 0.03s WALL ( 4 calls) sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.16s CPU 0.05s WALL ( 5 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls) mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
@ -189,15 +189,15 @@
vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls) vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls)
General routines General routines
fft : 0.09s CPU 0.04s WALL ( 19 calls) fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 26 calls) fftw : 0.03s CPU 0.03s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.49s CPU 0.35s WALL PWSCF : 0.35s CPU 0.40s WALL
This run was terminated on: 19:22:56 2Oct2016 This run was terminated on: 20:25: 4 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

22
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav0-cell_parameters-ang.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:57 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 4
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav0-cell_parameters-ang.in Reading input from lattice-ibrav0-cell_parameters-ang.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 23673 G-vectors FFT dimensions: ( 32, 48, 64) Dense grid: 23673 G-vectors FFT dimensions: ( 32, 48, 64)
Estimated max dynamical RAM per process > 16.46Mb Estimated max dynamical RAM per process > 16.46MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.003955 Check: negative starting charge= -0.003955
@ -161,17 +161,17 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.20s CPU 0.18s WALL ( 1 calls) init_run : 0.20s CPU 0.20s WALL ( 1 calls)
electrons : 0.22s CPU 0.12s WALL ( 1 calls) electrons : 0.14s CPU 0.15s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.11s CPU 0.09s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls) c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.06s CPU 0.03s WALL ( 4 calls) sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.15s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls) mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
@ -189,15 +189,15 @@
vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls) vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls)
General routines General routines
fft : 0.09s CPU 0.04s WALL ( 19 calls) fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 26 calls) fftw : 0.03s CPU 0.03s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.44s CPU 0.32s WALL PWSCF : 0.35s CPU 0.40s WALL
This run was terminated on: 19:22:57 2Oct2016 This run was terminated on: 20:25: 4 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

24
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav0-cell_parameters.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:57 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 4
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav0-cell_parameters.in Reading input from lattice-ibrav0-cell_parameters.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 23673 G-vectors FFT dimensions: ( 32, 48, 64) Dense grid: 23673 G-vectors FFT dimensions: ( 32, 48, 64)
Estimated max dynamical RAM per process > 16.46Mb Estimated max dynamical RAM per process > 16.46MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.003955 Check: negative starting charge= -0.003955
@ -114,7 +114,7 @@
negative rho (up, down): 2.447E-04 0.000E+00 negative rho (up, down): 2.447E-04 0.000E+00
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
total energy = -2.23168705 Ry total energy = -2.23168705 Ry
Harris-Foulkes estimate = -2.23211025 Ry Harris-Foulkes estimate = -2.23211025 Ry
@ -161,17 +161,17 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.20s CPU 0.18s WALL ( 1 calls) init_run : 0.19s CPU 0.20s WALL ( 1 calls)
electrons : 0.23s CPU 0.12s WALL ( 1 calls) electrons : 0.14s CPU 0.15s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.11s CPU 0.09s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls) c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.06s CPU 0.03s WALL ( 4 calls) sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.16s CPU 0.05s WALL ( 5 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls) mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
@ -189,15 +189,15 @@
vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls) vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls)
General routines General routines
fft : 0.09s CPU 0.04s WALL ( 19 calls) fft : 0.04s CPU 0.05s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 26 calls) fftw : 0.03s CPU 0.03s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.45s CPU 0.32s WALL PWSCF : 0.34s CPU 0.38s WALL
This run was terminated on: 19:22:57 2Oct2016 This run was terminated on: 20:25: 5 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

34
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav1-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:57 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 5
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav1-kauto.in Reading input from lattice-ibrav1-kauto.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -78,7 +78,7 @@
Dense grid: 16879 G-vectors FFT dimensions: ( 32, 32, 32) Dense grid: 16879 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 9.17Mb Estimated max dynamical RAM per process > 9.17MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.000288 Check: negative starting charge= -0.000288
@ -159,43 +159,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.03s CPU 0.02s WALL ( 1 calls) init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.15s CPU 0.04s WALL ( 1 calls) electrons : 0.05s CPU 0.06s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.04s CPU 0.01s WALL ( 4 calls) c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
sum_band : 0.04s CPU 0.01s WALL ( 4 calls) sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.05s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls) mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
cegterg : 0.04s CPU 0.01s WALL ( 4 calls) cegterg : 0.01s CPU 0.01s WALL ( 4 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.04s CPU 0.01s WALL ( 12 calls) h_psi : 0.01s CPU 0.01s WALL ( 12 calls)
g_psi : 0.00s CPU 0.00s WALL ( 7 calls) g_psi : 0.00s CPU 0.00s WALL ( 7 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 11 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 11 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.04s CPU 0.01s WALL ( 12 calls) h_psi:pot : 0.01s CPU 0.01s WALL ( 12 calls)
vloc_psi : 0.04s CPU 0.01s WALL ( 12 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 12 calls)
General routines General routines
fft : 0.03s CPU 0.01s WALL ( 19 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls)
fftw : 0.04s CPU 0.01s WALL ( 30 calls) fftw : 0.01s CPU 0.01s WALL ( 30 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.21s CPU 0.09s WALL PWSCF : 0.09s CPU 0.13s WALL
This run was terminated on: 19:22:58 2Oct2016 This run was terminated on: 20:25: 5 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

26
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:58 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 5
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav1.in Reading input from lattice-ibrav1.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32) Dense grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 5.71Mb Estimated max dynamical RAM per process > 5.71MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.000288 Check: negative starting charge= -0.000288
@ -92,7 +92,7 @@
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 4.1 Mb per-process dynamical memory: 4.3 Mb
Self-consistent Calculation Self-consistent Calculation
@ -126,7 +126,7 @@
negative rho (up, down): 1.485E-08 0.000E+00 negative rho (up, down): 1.485E-08 0.000E+00
total cpu time spent up to now is 0.0 secs total cpu time spent up to now is 0.1 secs
total energy = -2.23423490 Ry total energy = -2.23423490 Ry
Harris-Foulkes estimate = -2.23423709 Ry Harris-Foulkes estimate = -2.23423709 Ry
@ -161,8 +161,8 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.02s CPU 0.01s WALL ( 1 calls) init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.08s CPU 0.03s WALL ( 1 calls) electrons : 0.04s CPU 0.05s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
@ -170,9 +170,9 @@
Called by electrons: Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 4 calls) c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
sum_band : 0.02s CPU 0.01s WALL ( 4 calls) sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.04s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 4 calls) mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
regterg : 0.01s CPU 0.01s WALL ( 4 calls) regterg : 0.01s CPU 0.01s WALL ( 4 calls)
@ -189,15 +189,15 @@
vloc_psi : 0.01s CPU 0.01s WALL ( 11 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 11 calls)
General routines General routines
fft : 0.03s CPU 0.01s WALL ( 19 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls)
fftw : 0.01s CPU 0.01s WALL ( 26 calls) fftw : 0.01s CPU 0.01s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.13s CPU 0.07s WALL PWSCF : 0.07s CPU 0.10s WALL
This run was terminated on: 19:22:58 2Oct2016 This run was terminated on: 20:25: 5 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

42
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav10-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:58 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 5
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav10-kauto.in Reading input from lattice-ibrav10-kauto.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -117,7 +117,7 @@
Dense grid: 12719 G-vectors FFT dimensions: ( 36, 30, 40) Dense grid: 12719 G-vectors FFT dimensions: ( 36, 30, 40)
Estimated max dynamical RAM per process > 8.57Mb Estimated max dynamical RAM per process > 8.57MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -253,43 +253,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.24s CPU 0.08s WALL ( 1 calls) init_run : 0.08s CPU 0.08s WALL ( 1 calls)
electrons : 1.24s CPU 0.32s WALL ( 1 calls) electrons : 0.33s CPU 0.34s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.20s CPU 0.05s WALL ( 1 calls) wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.97s CPU 0.24s WALL ( 4 calls) c_bands : 0.24s CPU 0.24s WALL ( 4 calls)
sum_band : 0.21s CPU 0.06s WALL ( 4 calls) sum_band : 0.06s CPU 0.06s WALL ( 4 calls)
v_of_rho : 0.06s CPU 0.02s WALL ( 5 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 4 calls) mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
cegterg : 0.96s CPU 0.24s WALL ( 64 calls) cegterg : 0.24s CPU 0.24s WALL ( 64 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 1.09s CPU 0.28s WALL ( 184 calls) h_psi : 0.27s CPU 0.27s WALL ( 184 calls)
g_psi : 0.01s CPU 0.00s WALL ( 104 calls) g_psi : 0.00s CPU 0.00s WALL ( 104 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 168 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 168 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 1.08s CPU 0.27s WALL ( 184 calls) h_psi:pot : 0.27s CPU 0.27s WALL ( 184 calls)
vloc_psi : 1.08s CPU 0.27s WALL ( 184 calls) vloc_psi : 0.27s CPU 0.27s WALL ( 184 calls)
General routines General routines
fft : 0.04s CPU 0.02s WALL ( 19 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls)
fftw : 1.14s CPU 0.29s WALL ( 464 calls) fftw : 0.28s CPU 0.28s WALL ( 464 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls)
PWSCF : 1.51s CPU 0.43s WALL PWSCF : 0.43s CPU 0.53s WALL
This run was terminated on: 19:22:58 2Oct2016 This run was terminated on: 20:25: 6 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

34
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav10.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:58 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 6
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav10.in Reading input from lattice-ibrav10.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -104,7 +104,7 @@
Dense grid: 6360 G-vectors FFT dimensions: ( 36, 30, 40) Dense grid: 6360 G-vectors FFT dimensions: ( 36, 30, 40)
Estimated max dynamical RAM per process > 5.57Mb Estimated max dynamical RAM per process > 5.57MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
@ -190,43 +190,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.04s CPU 0.02s WALL ( 1 calls) init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.18s CPU 0.06s WALL ( 1 calls) electrons : 0.08s CPU 0.08s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.03s CPU 0.02s WALL ( 5 calls) c_bands : 0.02s CPU 0.02s WALL ( 5 calls)
sum_band : 0.05s CPU 0.01s WALL ( 5 calls) sum_band : 0.01s CPU 0.01s WALL ( 5 calls)
v_of_rho : 0.09s CPU 0.02s WALL ( 6 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 6 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls) mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
Called by c_bands: Called by c_bands:
regterg : 0.03s CPU 0.02s WALL ( 5 calls) regterg : 0.02s CPU 0.02s WALL ( 5 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.03s CPU 0.02s WALL ( 14 calls) h_psi : 0.02s CPU 0.02s WALL ( 14 calls)
g_psi : 0.00s CPU 0.00s WALL ( 8 calls) g_psi : 0.00s CPU 0.00s WALL ( 8 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.03s CPU 0.02s WALL ( 14 calls) h_psi:pot : 0.02s CPU 0.02s WALL ( 14 calls)
vloc_psi : 0.03s CPU 0.02s WALL ( 14 calls) vloc_psi : 0.02s CPU 0.02s WALL ( 14 calls)
General routines General routines
fft : 0.07s CPU 0.02s WALL ( 23 calls) fft : 0.02s CPU 0.02s WALL ( 23 calls)
fftw : 0.03s CPU 0.02s WALL ( 33 calls) fftw : 0.02s CPU 0.02s WALL ( 33 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.24s CPU 0.10s WALL PWSCF : 0.11s CPU 0.14s WALL
This run was terminated on: 19:22:58 2Oct2016 This run was terminated on: 20:25: 6 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

36
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav11-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:59 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 6
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav11-kauto.in Reading input from lattice-ibrav11-kauto.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -81,7 +81,7 @@
Dense grid: 25319 G-vectors FFT dimensions: ( 45, 45, 45) Dense grid: 25319 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 16.83Mb Estimated max dynamical RAM per process > 16.83MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.001236 Check: negative starting charge= -0.001236
@ -174,43 +174,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.19s CPU 0.09s WALL ( 1 calls) init_run : 0.08s CPU 0.08s WALL ( 1 calls)
electrons : 0.81s CPU 0.26s WALL ( 1 calls) electrons : 0.26s CPU 0.27s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.11s CPU 0.03s WALL ( 1 calls) wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.05s CPU 0.02s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.53s CPU 0.14s WALL ( 4 calls) c_bands : 0.13s CPU 0.13s WALL ( 4 calls)
sum_band : 0.17s CPU 0.06s WALL ( 4 calls) sum_band : 0.05s CPU 0.05s WALL ( 4 calls)
v_of_rho : 0.13s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls) mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
cegterg : 0.53s CPU 0.14s WALL ( 16 calls) cegterg : 0.13s CPU 0.13s WALL ( 16 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.61s CPU 0.17s WALL ( 44 calls) h_psi : 0.15s CPU 0.15s WALL ( 44 calls)
g_psi : 0.00s CPU 0.00s WALL ( 24 calls) g_psi : 0.00s CPU 0.00s WALL ( 24 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 40 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 40 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.61s CPU 0.17s WALL ( 44 calls) h_psi:pot : 0.15s CPU 0.15s WALL ( 44 calls)
vloc_psi : 0.61s CPU 0.17s WALL ( 44 calls) vloc_psi : 0.15s CPU 0.15s WALL ( 44 calls)
General routines General routines
fft : 0.08s CPU 0.04s WALL ( 19 calls) fft : 0.04s CPU 0.05s WALL ( 19 calls)
fftw : 0.62s CPU 0.17s WALL ( 112 calls) fftw : 0.16s CPU 0.16s WALL ( 112 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 1.02s CPU 0.37s WALL PWSCF : 0.36s CPU 0.40s WALL
This run was terminated on: 19:22:59 2Oct2016 This run was terminated on: 20:25: 6 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

32
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav11.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:59 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 7
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav11.in Reading input from lattice-ibrav11.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 12660 G-vectors FFT dimensions: ( 45, 45, 45) Dense grid: 12660 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 11.45Mb Estimated max dynamical RAM per process > 11.45MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.001236 Check: negative starting charge= -0.001236
@ -126,7 +126,7 @@
negative rho (up, down): 2.309E-06 0.000E+00 negative rho (up, down): 2.309E-06 0.000E+00
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.2 secs
total energy = -2.23189114 Ry total energy = -2.23189114 Ry
Harris-Foulkes estimate = -2.23189150 Ry Harris-Foulkes estimate = -2.23189150 Ry
@ -161,17 +161,17 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.07s CPU 0.05s WALL ( 1 calls) init_run : 0.04s CPU 0.05s WALL ( 1 calls)
electrons : 0.23s CPU 0.12s WALL ( 1 calls) electrons : 0.13s CPU 0.14s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls) c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.06s CPU 0.03s WALL ( 4 calls) sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.15s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls) mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
@ -180,24 +180,24 @@
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.04s CPU 0.04s WALL ( 11 calls) h_psi : 0.03s CPU 0.03s WALL ( 11 calls)
g_psi : 0.00s CPU 0.00s WALL ( 6 calls) g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.04s CPU 0.04s WALL ( 11 calls) h_psi:pot : 0.03s CPU 0.03s WALL ( 11 calls)
vloc_psi : 0.04s CPU 0.04s WALL ( 11 calls) vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls)
General routines General routines
fft : 0.09s CPU 0.04s WALL ( 19 calls) fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.04s CPU 0.04s WALL ( 26 calls) fftw : 0.03s CPU 0.03s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.31s CPU 0.18s WALL PWSCF : 0.19s CPU 0.22s WALL
This run was terminated on: 19:22:59 2Oct2016 This run was terminated on: 20:25: 7 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

38
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav12-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:22:59 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 7
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav12-kauto.in Reading input from lattice-ibrav12-kauto.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -79,7 +79,7 @@
Dense grid: 50347 G-vectors FFT dimensions: ( 32, 48, 64) Dense grid: 50347 G-vectors FFT dimensions: ( 32, 48, 64)
Estimated max dynamical RAM per process > 27.59Mb Estimated max dynamical RAM per process > 27.59MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.004355 Check: negative starting charge= -0.004355
@ -113,7 +113,7 @@
negative rho (up, down): 2.720E-04 0.000E+00 negative rho (up, down): 2.720E-04 0.000E+00
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
total energy = -2.23112487 Ry total energy = -2.23112487 Ry
Harris-Foulkes estimate = -2.23157802 Ry Harris-Foulkes estimate = -2.23157802 Ry
@ -164,43 +164,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.18s CPU 0.13s WALL ( 1 calls) init_run : 0.13s CPU 0.14s WALL ( 1 calls)
electrons : 0.51s CPU 0.19s WALL ( 1 calls) electrons : 0.20s CPU 0.21s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.05s CPU 0.02s WALL ( 1 calls) wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.07s CPU 0.05s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.24s CPU 0.07s WALL ( 4 calls) c_bands : 0.06s CPU 0.06s WALL ( 4 calls)
sum_band : 0.12s CPU 0.05s WALL ( 4 calls) sum_band : 0.04s CPU 0.04s WALL ( 4 calls)
v_of_rho : 0.14s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls) mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
cegterg : 0.24s CPU 0.07s WALL ( 8 calls) cegterg : 0.06s CPU 0.06s WALL ( 8 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.27s CPU 0.08s WALL ( 22 calls) h_psi : 0.07s CPU 0.07s WALL ( 22 calls)
g_psi : 0.00s CPU 0.00s WALL ( 12 calls) g_psi : 0.00s CPU 0.00s WALL ( 12 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 20 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.27s CPU 0.08s WALL ( 22 calls) h_psi:pot : 0.07s CPU 0.07s WALL ( 22 calls)
vloc_psi : 0.27s CPU 0.08s WALL ( 22 calls) vloc_psi : 0.07s CPU 0.07s WALL ( 22 calls)
General routines General routines
fft : 0.08s CPU 0.04s WALL ( 19 calls) fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.27s CPU 0.07s WALL ( 56 calls) fftw : 0.07s CPU 0.07s WALL ( 56 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.71s CPU 0.34s WALL PWSCF : 0.35s CPU 0.39s WALL
This run was terminated on: 19:23: 0 2Oct2016 This run was terminated on: 20:25: 7 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

26
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav12.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:23: 0 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 7
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav12.in Reading input from lattice-ibrav12.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 25174 G-vectors FFT dimensions: ( 32, 48, 64) Dense grid: 25174 G-vectors FFT dimensions: ( 32, 48, 64)
Estimated max dynamical RAM per process > 17.07Mb Estimated max dynamical RAM per process > 17.07MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.004355 Check: negative starting charge= -0.004355
@ -102,7 +102,7 @@
negative rho (up, down): 1.259E-03 0.000E+00 negative rho (up, down): 1.259E-03 0.000E+00
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.2 secs
total energy = -2.22008153 Ry total energy = -2.22008153 Ry
Harris-Foulkes estimate = -2.28977160 Ry Harris-Foulkes estimate = -2.28977160 Ry
@ -136,7 +136,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.38E-07, avg # of iterations = 1.0 ethr = 7.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs total cpu time spent up to now is 0.3 secs
End of self-consistent calculation End of self-consistent calculation
@ -161,17 +161,17 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.12s CPU 0.10s WALL ( 1 calls) init_run : 0.11s CPU 0.11s WALL ( 1 calls)
electrons : 0.23s CPU 0.12s WALL ( 1 calls) electrons : 0.13s CPU 0.15s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.07s CPU 0.05s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls) c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.06s CPU 0.03s WALL ( 4 calls) sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.16s CPU 0.05s WALL ( 5 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls) mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
@ -189,15 +189,15 @@
vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls) vloc_psi : 0.03s CPU 0.03s WALL ( 11 calls)
General routines General routines
fft : 0.09s CPU 0.04s WALL ( 19 calls) fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 26 calls) fftw : 0.03s CPU 0.03s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.38s CPU 0.25s WALL PWSCF : 0.26s CPU 0.30s WALL
This run was terminated on: 19:23: 0 2Oct2016 This run was terminated on: 20:25: 8 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

36
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav13-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:23: 0 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 8
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav13-kauto.in Reading input from lattice-ibrav13-kauto.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 25161 G-vectors FFT dimensions: ( 36, 48, 36) Dense grid: 25161 G-vectors FFT dimensions: ( 36, 48, 36)
Estimated max dynamical RAM per process > 14.73Mb Estimated max dynamical RAM per process > 14.73MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.001481 Check: negative starting charge= -0.001481
@ -169,43 +169,43 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.13s CPU 0.08s WALL ( 1 calls) init_run : 0.08s CPU 0.08s WALL ( 1 calls)
electrons : 0.44s CPU 0.13s WALL ( 1 calls) electrons : 0.15s CPU 0.16s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.06s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.04s CPU 0.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.24s CPU 0.06s WALL ( 4 calls) c_bands : 0.06s CPU 0.06s WALL ( 4 calls)
sum_band : 0.09s CPU 0.03s WALL ( 4 calls) sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.10s CPU 0.03s WALL ( 5 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls) mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
cegterg : 0.24s CPU 0.06s WALL ( 12 calls) cegterg : 0.06s CPU 0.06s WALL ( 12 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 0.27s CPU 0.07s WALL ( 33 calls) h_psi : 0.07s CPU 0.07s WALL ( 33 calls)
g_psi : 0.00s CPU 0.00s WALL ( 18 calls) g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 30 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 30 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 0.27s CPU 0.07s WALL ( 33 calls) h_psi:pot : 0.07s CPU 0.07s WALL ( 33 calls)
vloc_psi : 0.27s CPU 0.07s WALL ( 33 calls) vloc_psi : 0.07s CPU 0.07s WALL ( 33 calls)
General routines General routines
fft : 0.06s CPU 0.03s WALL ( 19 calls) fft : 0.03s CPU 0.03s WALL ( 19 calls)
fftw : 0.29s CPU 0.07s WALL ( 84 calls) fftw : 0.07s CPU 0.07s WALL ( 84 calls)
davcio : 0.00s CPU 0.00s WALL ( 3 calls) davcio : 0.00s CPU 0.00s WALL ( 3 calls)
PWSCF : 0.59s CPU 0.23s WALL PWSCF : 0.24s CPU 0.31s WALL
This run was terminated on: 19:23: 0 2Oct2016 This run was terminated on: 20:25: 8 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

24
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav13.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.0 starts on 2Oct2016 at 19:23: 0 Program PWSCF v.6.0 starts on 5Feb2017 at 20:25: 8
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -8,7 +8,7 @@
in publications or presentations arising from this work. More details at in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 4 processor cores Serial multi-threaded version, running on 1 processor cores
Reading input from lattice-ibrav13.in Reading input from lattice-ibrav13.in
Current dimensions of program PWSCF are: Current dimensions of program PWSCF are:
@ -80,7 +80,7 @@
Dense grid: 12581 G-vectors FFT dimensions: ( 36, 48, 36) Dense grid: 12581 G-vectors FFT dimensions: ( 36, 48, 36)
Estimated max dynamical RAM per process > 9.43Mb Estimated max dynamical RAM per process > 9.43MB
Initial potential from superposition of free atoms Initial potential from superposition of free atoms
Check: negative starting charge= -0.001481 Check: negative starting charge= -0.001481
@ -136,7 +136,7 @@
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 8.92E-07, avg # of iterations = 1.0 ethr = 8.92E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs total cpu time spent up to now is 0.2 secs
End of self-consistent calculation End of self-consistent calculation
@ -161,17 +161,17 @@
Writing output data file pwscf.save Writing output data file pwscf.save
init_run : 0.07s CPU 0.06s WALL ( 1 calls) init_run : 0.06s CPU 0.06s WALL ( 1 calls)
electrons : 0.13s CPU 0.07s WALL ( 1 calls) electrons : 0.08s CPU 0.10s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 0.02s CPU 0.02s WALL ( 4 calls) c_bands : 0.02s CPU 0.02s WALL ( 4 calls)
sum_band : 0.04s CPU 0.02s WALL ( 4 calls) sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.02s WALL ( 5 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls) mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands: Called by c_bands:
@ -189,15 +189,15 @@
vloc_psi : 0.02s CPU 0.02s WALL ( 11 calls) vloc_psi : 0.02s CPU 0.02s WALL ( 11 calls)
General routines General routines
fft : 0.07s CPU 0.03s WALL ( 19 calls) fft : 0.03s CPU 0.03s WALL ( 19 calls)
fftw : 0.02s CPU 0.02s WALL ( 26 calls) fftw : 0.02s CPU 0.02s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.21s CPU 0.14s WALL PWSCF : 0.16s CPU 0.20s WALL
This run was terminated on: 19:23: 1 2Oct2016 This run was terminated on: 20:25: 8 5Feb2017
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

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