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Refresh all reference outputs for PW and CP 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12349 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
spigafi 2016-04-24 20:41:57 +00:00
parent d5641dc15a
commit b406ac8632
199 changed files with 5949 additions and 5969 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
test-suite/README
View File

@ -20,6 +20,7 @@ C) Run only CP tests and show a final report
$ make run-tests-cp
D) Run the test that is in a single directory and show a final report
$ make run-custom-test testdir=name_of_directory
@ -27,6 +28,7 @@ $ make run-custom-test testdir=name_of_directory
For example, the following runs only the tests in the pw_spinorbit directory
$ make run-custom-test testdir=pw_spinorbit
E) After computing all tests, it also run a comparison-only steps and redirect
the output to a file called "out.`date +%Y%m%d_%H%M%S`" (python buffers both
stdout and stderr)
@ -48,11 +50,13 @@ $ make clean
REFERENCE OUTPUTS
-----------------
All reference outputs for PWscf and CP v5.3.0 are computed using GCC 4.9.2. The
following configure options have been used:
All reference outputs have been computed using GCC 4.9.2. The following
configure options have been used:
./configure --disable-openmp --disable-parallel \
--with-internal-blas --with-internal-lapack
KNOWN ISSUES
------------
pw_vdw/vdw-ts.in fails with ifort v.12.0.2.137 unless Modules/tsvdw.f90 is compiled with -O0

46
test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-1.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:46:12
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21: 3:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -326,7 +326,7 @@
-24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 87788
Allocated memory (kb) = 79536
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -369,7 +369,7 @@
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
restart file written in 0.049 sec.
restart file written in 0.070 sec.
@ -388,20 +388,20 @@
Called by MAIN_LOOP:
initialize : 0.85s CPU 0.93s WALL ( 1 calls)
main_loop : 40.46s CPU 40.84s WALL ( 100 calls)
cpr_total : 40.55s CPU 41.16s WALL ( 1 calls)
initialize : 0.86s CPU 1.13s WALL ( 1 calls)
main_loop : 40.24s CPU 45.89s WALL ( 100 calls)
cpr_total : 40.32s CPU 46.03s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 40.55s CPU 41.16s WALL ( 100 calls)
move_electro : 40.17s CPU 40.27s WALL ( 100 calls)
cpr_md : 40.32s CPU 46.03s WALL ( 100 calls)
move_electro : 39.98s CPU 45.58s WALL ( 100 calls)
Called by move_electrons:
rhoofr : 5.68s CPU 5.76s WALL ( 101 calls)
vofrho : 31.37s CPU 31.44s WALL ( 101 calls)
dforce : 3.41s CPU 3.41s WALL ( 202 calls)
rhoofr : 5.54s CPU 5.78s WALL ( 101 calls)
vofrho : 31.40s CPU 31.70s WALL ( 101 calls)
dforce : 3.35s CPU 8.56s WALL ( 202 calls)
calphi : 0.02s CPU 0.02s WALL ( 101 calls)
nlfl : 0.00s CPU 0.00s WALL ( 101 calls)
@ -410,36 +410,36 @@
rsg : 0.00s CPU 0.00s WALL ( 101 calls)
rhoset : 0.03s CPU 0.03s WALL ( 101 calls)
sigset : 0.03s CPU 0.03s WALL ( 101 calls)
tauset : 0.03s CPU 0.03s WALL ( 101 calls)
tauset : 0.04s CPU 0.03s WALL ( 101 calls)
ortho : 0.10s CPU 0.10s WALL ( 101 calls)
updatc : 0.03s CPU 0.03s WALL ( 101 calls)
updatc : 0.02s CPU 0.03s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.01s WALL ( 101 calls)
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.04s CPU 0.04s WALL ( 101 calls)
nlsm1 : 0.01s CPU 0.01s WALL ( 102 calls)
nlsm2 : 0.04s CPU 0.04s WALL ( 101 calls)
fft : 8.69s CPU 8.70s WALL ( 808 calls)
ffts : 2.17s CPU 2.18s WALL ( 202 calls)
fftw : 4.16s CPU 4.16s WALL ( 606 calls)
fft : 8.83s CPU 8.82s WALL ( 808 calls)
ffts : 2.21s CPU 2.21s WALL ( 202 calls)
fftw : 4.07s CPU 4.17s WALL ( 606 calls)
betagx : 0.16s CPU 0.16s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.37s CPU 0.38s WALL ( 1 calls)
init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
nlinit : 0.37s CPU 0.39s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.46s CPU 0.52s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.46s CPU 0.70s WALL ( 1 calls)
strucf : 0.00s CPU 0.07s WALL ( 1 calls)
calbec : 0.01s CPU 0.01s WALL ( 102 calls)
CP : 41.42s CPU 42.13s WALL
CP : 41.20s CPU 47.18s WALL
This run was terminated on: 11:46:54 8Jan2016
This run was terminated on: 21: 4:36 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

34
test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-2.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:46:54
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21: 4:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -277,7 +277,7 @@
-24.96 -13.03 -8.87 -6.95
Allocated memory (kb) = 87788
Allocated memory (kb) = 79536
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -324,7 +324,7 @@
MAIN: convergence achieved for system relaxation
writing restart file: /tmp/save/h2o_51.save
restart file written in 0.043 sec.
restart file written in 0.038 sec.
@ -343,21 +343,21 @@
Called by MAIN_LOOP:
initialize : 0.44s CPU 0.45s WALL ( 1 calls)
main_loop : 10.98s CPU 11.13s WALL ( 30 calls)
cpr_total : 11.04s CPU 11.29s WALL ( 1 calls)
initialize : 0.45s CPU 0.46s WALL ( 1 calls)
main_loop : 11.29s CPU 13.05s WALL ( 30 calls)
cpr_total : 11.35s CPU 13.11s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.04s CPU 0.05s WALL ( 1 calls)
Called by CPR:
cpr_md : 11.04s CPU 11.29s WALL ( 30 calls)
move_electro : 10.90s CPU 10.93s WALL ( 30 calls)
cpr_md : 11.35s CPU 13.11s WALL ( 30 calls)
move_electro : 11.21s CPU 12.95s WALL ( 30 calls)
Called by move_electrons:
rhoofr : 1.51s CPU 1.53s WALL ( 30 calls)
vofrho : 8.41s CPU 8.41s WALL ( 30 calls)
dforce : 0.94s CPU 0.95s WALL ( 60 calls)
rhoofr : 1.60s CPU 1.84s WALL ( 30 calls)
vofrho : 8.61s CPU 8.72s WALL ( 30 calls)
dforce : 0.96s CPU 2.34s WALL ( 60 calls)
calphi : 0.00s CPU 0.00s WALL ( 30 calls)
nlfl : 0.00s CPU 0.00s WALL ( 30 calls)
@ -377,13 +377,13 @@
nlfq : 0.01s CPU 0.01s WALL ( 30 calls)
nlsm1 : 0.00s CPU 0.00s WALL ( 31 calls)
nlsm2 : 0.01s CPU 0.01s WALL ( 30 calls)
fft : 2.57s CPU 2.58s WALL ( 240 calls)
fft : 2.59s CPU 2.59s WALL ( 240 calls)
ffts : 0.65s CPU 0.65s WALL ( 60 calls)
fftw : 1.21s CPU 1.21s WALL ( 180 calls)
fftw : 1.17s CPU 1.21s WALL ( 180 calls)
betagx : 0.16s CPU 0.16s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.37s CPU 0.37s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
nlinit : 0.38s CPU 0.38s WALL ( 1 calls)
init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.02s CPU 0.03s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
@ -391,10 +391,10 @@
CP : 11.49s CPU 11.79s WALL
CP : 11.81s CPU 13.59s WALL
This run was terminated on: 11:47: 6 8Jan2016
This run was terminated on: 21: 4:49 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

54
test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-3.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:47: 6
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21: 4:49
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -295,7 +295,7 @@
200 0.000138674226097 0.0 64.13 -17.178150511291 -17.178150511291 -17.177529354134 -17.177390679908 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/h2o_51.save
restart file written in 0.049 sec.
restart file written in 0.038 sec.
201 0.000132196118262 0.0 58.07 -17.178084882237 -17.178084882237 -17.177522687988 -17.177390491870 0.0000 0.0000 0.0000 0.0000
202 0.000122300921491 0.0 51.89 -17.178014750336 -17.178014750336 -17.177512600516 -17.177390299595 0.0000 0.0000 0.0000 0.0000
@ -399,7 +399,7 @@
300 0.000025938503452 0.0 12.41 -17.177536324534 -17.177536324534 -17.177415703219 -17.177389764715 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/h2o_51.save
restart file written in 0.045 sec.
restart file written in 0.037 sec.
301 0.000031642022344 0.0 16.14 -17.177577996639 -17.177577996639 -17.177421546243 -17.177389904220 0.0000 0.0000 0.0000 0.0000
302 0.000038286961230 0.0 20.54 -17.177627402392 -17.177627402392 -17.177428291122 -17.177390004160 0.0000 0.0000 0.0000 0.0000
@ -495,7 +495,7 @@
330 0.000043991056833 0.0 20.80 -17.177647156769 -17.177647156769 -17.177437327787 -17.177393336730 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/h2o_51.save
restart file written in 0.045 sec.
restart file written in 0.127 sec.
@ -514,58 +514,58 @@
Called by MAIN_LOOP:
initialize : 0.44s CPU 0.45s WALL ( 1 calls)
main_loop : 74.76s CPU 75.41s WALL ( 200 calls)
cpr_total : 74.97s CPU 76.19s WALL ( 1 calls)
initialize : 0.45s CPU 0.46s WALL ( 1 calls)
main_loop : 73.79s CPU 74.02s WALL ( 200 calls)
cpr_total : 73.99s CPU 74.46s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.04s CPU 0.05s WALL ( 1 calls)
Called by CPR:
cpr_md : 74.97s CPU 76.19s WALL ( 200 calls)
move_electro : 73.77s CPU 73.84s WALL ( 200 calls)
cpr_md : 73.99s CPU 74.46s WALL ( 200 calls)
move_electro : 72.81s CPU 72.92s WALL ( 200 calls)
Called by move_electrons:
rhoofr : 10.36s CPU 10.43s WALL ( 200 calls)
vofrho : 56.79s CPU 56.78s WALL ( 200 calls)
dforce : 6.38s CPU 6.38s WALL ( 400 calls)
calphi : 0.04s CPU 0.03s WALL ( 200 calls)
rhoofr : 10.35s CPU 10.46s WALL ( 200 calls)
vofrho : 55.86s CPU 55.86s WALL ( 200 calls)
dforce : 6.35s CPU 6.34s WALL ( 400 calls)
calphi : 0.03s CPU 0.03s WALL ( 200 calls)
nlfl : 0.00s CPU 0.00s WALL ( 200 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.06s CPU 0.07s WALL ( 200 calls)
sigset : 0.07s CPU 0.07s WALL ( 200 calls)
rhoset : 0.06s CPU 0.06s WALL ( 200 calls)
sigset : 0.06s CPU 0.06s WALL ( 200 calls)
tauset : 0.06s CPU 0.06s WALL ( 200 calls)
ortho : 0.20s CPU 0.20s WALL ( 200 calls)
updatc : 0.06s CPU 0.06s WALL ( 200 calls)
ortho : 0.19s CPU 0.20s WALL ( 200 calls)
updatc : 0.06s CPU 0.05s WALL ( 200 calls)
Small boxes:
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 401 calls)
prefor : 0.02s CPU 0.01s WALL ( 401 calls)
nlfq : 0.08s CPU 0.08s WALL ( 200 calls)
nlsm1 : 0.02s CPU 0.02s WALL ( 201 calls)
nlsm2 : 0.08s CPU 0.08s WALL ( 200 calls)
fft : 17.25s CPU 17.24s WALL ( 1600 calls)
ffts : 4.32s CPU 4.34s WALL ( 400 calls)
fftw : 8.08s CPU 8.07s WALL ( 1200 calls)
nlsm2 : 0.07s CPU 0.08s WALL ( 200 calls)
fft : 16.87s CPU 16.88s WALL ( 1600 calls)
ffts : 4.23s CPU 4.24s WALL ( 400 calls)
fftw : 7.90s CPU 7.90s WALL ( 1200 calls)
betagx : 0.16s CPU 0.16s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.37s CPU 0.37s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.02s CPU 0.03s WALL ( 1 calls)
strucf : 0.32s CPU 0.39s WALL ( 201 calls)
from_restart : 0.03s CPU 0.03s WALL ( 1 calls)
strucf : 0.31s CPU 0.38s WALL ( 201 calls)
calbec : 0.02s CPU 0.02s WALL ( 201 calls)
CP : 1m15.43s CPU 1m16.70s WALL
CP : 1m14.45s CPU 1m14.94s WALL
This run was terminated on: 11:48:23 8Jan2016
This run was terminated on: 21: 6: 4 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

52
test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-4.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:48:23
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21: 6: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -208,7 +208,7 @@
reading restart file: /tmp/save/h2o_51.save
restart file read in 0.019 sec.
restart file read in 0.017 sec.
formf: eself= 18.94976
@ -291,7 +291,7 @@
400 0.000133940652467 0.0 76.23 -17.178296108115 -17.178296108115 -17.177525896509 -17.177391955857 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/h2o_51.save
restart file written in 0.046 sec.
restart file written in 0.127 sec.
401 0.000131599759763 0.0 74.61 -17.178276716558 -17.178276716558 -17.177523869576 -17.177392269817 0.0000 0.0000 0.0000 0.0000
402 0.000128884860651 0.0 72.12 -17.178248353715 -17.178248353715 -17.177521434861 -17.177392550001 0.0000 0.0000 0.0000 0.0000
@ -395,7 +395,7 @@
500 0.000014566846553 0.0 6.43 -17.177469259211 -17.177469259211 -17.177408110186 -17.177393543339 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/h2o_51.save
restart file written in 0.044 sec.
restart file written in 0.039 sec.
501 0.000012075050172 0.0 3.95 -17.177443219192 -17.177443219192 -17.177405652303 -17.177393577253 0.0000 0.0000 0.0000 0.0000
502 0.000010506708327 0.0 2.26 -17.177425787261 -17.177425787261 -17.177404092113 -17.177393585405 0.0000 0.0000 0.0000 0.0000
@ -491,7 +491,7 @@
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
restart file written in 0.048 sec.
restart file written in 0.038 sec.
@ -510,58 +510,58 @@
Called by MAIN_LOOP:
initialize : 0.45s CPU 0.48s WALL ( 1 calls)
main_loop : 75.38s CPU 76.11s WALL ( 200 calls)
cpr_total : 75.60s CPU 76.83s WALL ( 1 calls)
initialize : 0.44s CPU 0.46s WALL ( 1 calls)
main_loop : 74.47s CPU 74.98s WALL ( 200 calls)
cpr_total : 74.66s CPU 75.49s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.04s CPU 0.05s WALL ( 1 calls)
Called by CPR:
cpr_md : 75.60s CPU 76.83s WALL ( 200 calls)
move_electro : 74.36s CPU 74.49s WALL ( 200 calls)
cpr_md : 74.66s CPU 75.49s WALL ( 200 calls)
move_electro : 73.49s CPU 73.86s WALL ( 200 calls)
Called by move_electrons:
rhoofr : 10.24s CPU 10.33s WALL ( 200 calls)
vofrho : 57.47s CPU 57.51s WALL ( 200 calls)
dforce : 6.40s CPU 6.40s WALL ( 400 calls)
rhoofr : 10.32s CPU 10.63s WALL ( 200 calls)
vofrho : 56.59s CPU 56.65s WALL ( 200 calls)
dforce : 6.32s CPU 6.32s WALL ( 400 calls)
calphi : 0.03s CPU 0.03s WALL ( 200 calls)
nlfl : 0.00s CPU 0.00s WALL ( 200 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.07s CPU 0.07s WALL ( 200 calls)
sigset : 0.07s CPU 0.07s WALL ( 200 calls)
tauset : 0.06s CPU 0.07s WALL ( 200 calls)
rhoset : 0.09s CPU 0.06s WALL ( 200 calls)
sigset : 0.06s CPU 0.06s WALL ( 200 calls)
tauset : 0.05s CPU 0.06s WALL ( 200 calls)
ortho : 0.20s CPU 0.20s WALL ( 200 calls)
updatc : 0.06s CPU 0.06s WALL ( 200 calls)
updatc : 0.07s CPU 0.05s WALL ( 200 calls)
Small boxes:
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 401 calls)
nlfq : 0.08s CPU 0.08s WALL ( 200 calls)
nlfq : 0.07s CPU 0.08s WALL ( 200 calls)
nlsm1 : 0.02s CPU 0.02s WALL ( 201 calls)
nlsm2 : 0.08s CPU 0.08s WALL ( 200 calls)
fft : 17.48s CPU 17.49s WALL ( 1600 calls)
ffts : 4.41s CPU 4.40s WALL ( 400 calls)
fftw : 8.12s CPU 8.12s WALL ( 1200 calls)
nlsm2 : 0.07s CPU 0.08s WALL ( 200 calls)
fft : 16.84s CPU 16.81s WALL ( 1600 calls)
ffts : 4.23s CPU 4.23s WALL ( 400 calls)
fftw : 7.92s CPU 7.88s WALL ( 1200 calls)
betagx : 0.16s CPU 0.16s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.37s CPU 0.39s WALL ( 1 calls)
nlinit : 0.37s CPU 0.37s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.02s CPU 0.03s WALL ( 1 calls)
strucf : 0.31s CPU 0.39s WALL ( 201 calls)
strucf : 0.31s CPU 0.38s WALL ( 201 calls)
calbec : 0.02s CPU 0.02s WALL ( 201 calls)
CP : 1m16.06s CPU 1m17.36s WALL
CP : 1m15.12s CPU 1m16.03s WALL
This run was terminated on: 11:49:40 8Jan2016
This run was terminated on: 21: 7:21 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

52
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-1.in
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@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:49:40
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21: 7:21
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -320,7 +320,7 @@
-31.46 -18.56 -12.39 -11.46 -9.62
Allocated memory (kb) = 95696
Allocated memory (kb) = 95680
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -359,7 +359,7 @@
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
restart file written in 0.045 sec.
restart file written in 0.105 sec.
@ -378,22 +378,22 @@
Called by MAIN_LOOP:
initialize : 6.05s CPU 6.08s WALL ( 1 calls)
main_loop : 41.89s CPU 42.44s WALL ( 50 calls)
cpr_total : 41.95s CPU 42.68s WALL ( 1 calls)
initialize : 6.01s CPU 6.37s WALL ( 1 calls)
main_loop : 41.55s CPU 47.57s WALL ( 50 calls)
cpr_total : 41.61s CPU 47.70s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 41.95s CPU 42.68s WALL ( 50 calls)
move_electro : 41.26s CPU 41.67s WALL ( 50 calls)
cpr_md : 41.61s CPU 47.70s WALL ( 50 calls)
move_electro : 40.93s CPU 46.93s WALL ( 50 calls)
Called by move_electrons:
rhoofr : 6.80s CPU 6.84s WALL ( 51 calls)
vofrho : 32.18s CPU 32.57s WALL ( 51 calls)
dforce : 1.20s CPU 1.20s WALL ( 306 calls)
rhoofr : 6.81s CPU 7.02s WALL ( 51 calls)
vofrho : 31.82s CPU 37.81s WALL ( 51 calls)
dforce : 1.19s CPU 1.19s WALL ( 306 calls)
calphi : 0.04s CPU 0.04s WALL ( 51 calls)
newd : 1.67s CPU 1.68s WALL ( 51 calls)
newd : 1.66s CPU 1.67s WALL ( 51 calls)
nlfl : 0.00s CPU 0.00s WALL ( 51 calls)
Called by ortho:
@ -402,37 +402,37 @@
rhoset : 0.02s CPU 0.02s WALL ( 102 calls)
sigset : 0.02s CPU 0.02s WALL ( 102 calls)
tauset : 0.02s CPU 0.02s WALL ( 102 calls)
ortho : 0.16s CPU 0.16s WALL ( 51 calls)
updatc : 0.01s CPU 0.01s WALL ( 51 calls)
ortho : 0.15s CPU 0.16s WALL ( 51 calls)
updatc : 0.02s CPU 0.01s WALL ( 51 calls)
Small boxes:
rhov : 0.50s CPU 0.50s WALL ( 51 calls)
fftb : 0.97s CPU 0.97s WALL ( 3162 calls)
fftb : 0.94s CPU 0.97s WALL ( 3162 calls)
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 51 calls)
prefor : 0.00s CPU 0.01s WALL ( 51 calls)
nlfq : 0.15s CPU 0.15s WALL ( 51 calls)
nlsm1 : 0.10s CPU 0.10s WALL ( 154 calls)
nlsm1 : 0.09s CPU 0.10s WALL ( 154 calls)
nlsm2 : 0.15s CPU 0.15s WALL ( 51 calls)
fft : 6.96s CPU 6.97s WALL ( 1173 calls)
ffts : 0.27s CPU 0.27s WALL ( 102 calls)
fftw : 1.52s CPU 1.53s WALL ( 918 calls)
fft : 6.91s CPU 7.00s WALL ( 1173 calls)
ffts : 0.26s CPU 0.26s WALL ( 102 calls)
fftw : 1.52s CPU 1.52s WALL ( 918 calls)
betagx : 3.15s CPU 3.15s WALL ( 1 calls)
qradx : 1.62s CPU 1.62s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 5.17s CPU 5.18s WALL ( 1 calls)
init_dim : 0.01s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
from_scratch : 0.86s CPU 0.88s WALL ( 1 calls)
nlinit : 5.18s CPU 5.33s WALL ( 1 calls)
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.17s WALL ( 1 calls)
from_scratch : 0.81s CPU 1.02s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.00s WALL ( 52 calls)
CP : 48.04s CPU 48.84s WALL
CP : 47.66s CPU 54.19s WALL
This run was terminated on: 11:50:29 8Jan2016
This run was terminated on: 21: 8:15 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

70
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-2.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:50:29
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21: 8:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -242,7 +242,7 @@
reading restart file: /tmp/save/o2_53.save
restart file read in 0.019 sec.
restart file read in 0.021 sec.
formf: eself= 28.72384
@ -335,7 +335,7 @@
-31.16 -18.71 -12.41 -11.25 -11.25
Allocated memory (kb) = 95696
Allocated memory (kb) = 95680
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -376,7 +376,7 @@
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
restart file written in 0.045 sec.
restart file written in 0.042 sec.
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
@ -430,7 +430,7 @@
-31.16 -18.71 -12.41 -11.24 -11.24
Allocated memory (kb) = 95696
Allocated memory (kb) = 95680
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -473,7 +473,7 @@
MAIN: convergence achieved for system relaxation
writing restart file: /tmp/save/o2_53.save
restart file written in 0.047 sec.
restart file written in 0.060 sec.
@ -492,61 +492,61 @@
Called by MAIN_LOOP:
initialize : 5.24s CPU 5.41s WALL ( 1 calls)
main_loop : 60.00s CPU 60.92s WALL ( 71 calls)
cpr_total : 60.12s CPU 61.23s WALL ( 1 calls)
initialize : 5.28s CPU 5.71s WALL ( 1 calls)
main_loop : 57.03s CPU 58.28s WALL ( 71 calls)
cpr_total : 57.13s CPU 58.50s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.03s CPU 0.03s WALL ( 1 calls)
Called by CPR:
cpr_md : 60.12s CPU 61.23s WALL ( 71 calls)
move_electro : 59.08s CPU 59.76s WALL ( 71 calls)
cpr_md : 57.13s CPU 58.50s WALL ( 71 calls)
move_electro : 56.14s CPU 57.34s WALL ( 71 calls)
Called by move_electrons:
rhoofr : 9.98s CPU 10.05s WALL ( 71 calls)
vofrho : 44.63s CPU 45.23s WALL ( 71 calls)
dforce : 1.79s CPU 1.80s WALL ( 426 calls)
calphi : 0.06s CPU 0.06s WALL ( 71 calls)
newd : 2.35s CPU 2.35s WALL ( 71 calls)
rhoofr : 9.26s CPU 9.34s WALL ( 71 calls)
vofrho : 42.53s CPU 43.64s WALL ( 71 calls)
dforce : 1.81s CPU 1.80s WALL ( 426 calls)
calphi : 0.05s CPU 0.05s WALL ( 71 calls)
newd : 2.24s CPU 2.24s WALL ( 71 calls)
nlfl : 0.00s CPU 0.00s WALL ( 71 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 142 calls)
rsg : 0.00s CPU 0.00s WALL ( 142 calls)
rhoset : 0.02s CPU 0.03s WALL ( 142 calls)
sigset : 0.02s CPU 0.02s WALL ( 142 calls)
tauset : 0.03s CPU 0.02s WALL ( 142 calls)
ortho : 0.22s CPU 0.22s WALL ( 71 calls)
rhoset : 0.02s CPU 0.02s WALL ( 142 calls)
sigset : 0.03s CPU 0.02s WALL ( 142 calls)
tauset : 0.02s CPU 0.02s WALL ( 142 calls)
ortho : 0.21s CPU 0.21s WALL ( 71 calls)
updatc : 0.02s CPU 0.02s WALL ( 71 calls)
Small boxes:
rhov : 0.73s CPU 0.73s WALL ( 71 calls)
fftb : 1.38s CPU 1.35s WALL ( 4402 calls)
rhov : 0.67s CPU 0.67s WALL ( 71 calls)
fftb : 1.31s CPU 1.30s WALL ( 4402 calls)
Low-level routines:
prefor : 0.02s CPU 0.01s WALL ( 143 calls)
nlfq : 0.21s CPU 0.21s WALL ( 71 calls)
nlsm1 : 0.14s CPU 0.14s WALL ( 214 calls)
nlsm2 : 0.21s CPU 0.21s WALL ( 71 calls)
fft : 9.73s CPU 9.76s WALL ( 1633 calls)
ffts : 0.38s CPU 0.38s WALL ( 142 calls)
fftw : 2.28s CPU 2.25s WALL ( 1278 calls)
betagx : 3.15s CPU 3.24s WALL ( 1 calls)
qradx : 1.63s CPU 1.69s WALL ( 1 calls)
nlinit : 5.18s CPU 5.35s WALL ( 1 calls)
prefor : 0.01s CPU 0.01s WALL ( 143 calls)
nlfq : 0.20s CPU 0.21s WALL ( 71 calls)
nlsm1 : 0.13s CPU 0.13s WALL ( 214 calls)
nlsm2 : 0.20s CPU 0.20s WALL ( 71 calls)
fft : 9.12s CPU 9.12s WALL ( 1633 calls)
ffts : 0.35s CPU 0.36s WALL ( 142 calls)
fftw : 2.23s CPU 2.23s WALL ( 1278 calls)
betagx : 3.17s CPU 3.36s WALL ( 1 calls)
qradx : 1.65s CPU 1.76s WALL ( 1 calls)
nlinit : 5.23s CPU 5.65s WALL ( 1 calls)
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.12s WALL ( 1 calls)
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.01s CPU 0.02s WALL ( 72 calls)
calbec : 0.00s CPU 0.00s WALL ( 72 calls)
CP : 1m 5.40s CPU 1m 6.72s WALL
CP : 1m 2.45s CPU 1m 4.27s WALL
This run was terminated on: 11:51:36 8Jan2016
This run was terminated on: 21: 9:19 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

44
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-3.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:51:36
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21: 9:19
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -287,7 +287,7 @@
-31.16 -18.71 -12.41 -11.24 -11.24
Allocated memory (kb) = 95696
Allocated memory (kb) = 95680
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -326,7 +326,7 @@
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
restart file written in 0.053 sec.
restart file written in 0.045 sec.
@ -345,21 +345,21 @@
Called by MAIN_LOOP:
initialize : 5.21s CPU 5.23s WALL ( 1 calls)
main_loop : 8.40s CPU 8.58s WALL ( 10 calls)
cpr_total : 8.45s CPU 8.70s WALL ( 1 calls)
initialize : 5.22s CPU 5.32s WALL ( 1 calls)
main_loop : 8.32s CPU 9.52s WALL ( 10 calls)
cpr_total : 8.37s CPU 9.63s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.03s CPU 0.03s WALL ( 1 calls)
Called by CPR:
cpr_md : 8.45s CPU 8.70s WALL ( 10 calls)
move_electro : 8.27s CPU 8.43s WALL ( 10 calls)
cpr_md : 8.37s CPU 9.63s WALL ( 10 calls)
move_electro : 8.19s CPU 9.39s WALL ( 10 calls)
Called by move_electrons:
rhoofr : 1.35s CPU 1.36s WALL ( 10 calls)
vofrho : 6.31s CPU 6.45s WALL ( 10 calls)
dforce : 0.24s CPU 0.24s WALL ( 60 calls)
rhoofr : 1.37s CPU 1.42s WALL ( 10 calls)
vofrho : 6.21s CPU 7.37s WALL ( 10 calls)
dforce : 0.23s CPU 0.24s WALL ( 60 calls)
calphi : 0.01s CPU 0.01s WALL ( 10 calls)
newd : 0.33s CPU 0.33s WALL ( 10 calls)
nlfl : 0.00s CPU 0.00s WALL ( 10 calls)
@ -368,38 +368,38 @@
ortho_iter : 0.00s CPU 0.00s WALL ( 20 calls)
rsg : 0.00s 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 : 0.00s CPU 0.00s WALL ( 20 calls)
ortho : 0.03s CPU 0.03s WALL ( 10 calls)
updatc : 0.00s CPU 0.00s WALL ( 10 calls)
Small boxes:
rhov : 0.10s CPU 0.10s WALL ( 10 calls)
fftb : 0.18s CPU 0.19s WALL ( 620 calls)
fftb : 0.19s CPU 0.19s WALL ( 620 calls)
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 21 calls)
nlfq : 0.03s CPU 0.03s WALL ( 10 calls)
nlsm1 : 0.02s CPU 0.02s WALL ( 31 calls)
nlsm2 : 0.03s CPU 0.03s WALL ( 10 calls)
fft : 1.37s CPU 1.38s WALL ( 230 calls)
fft : 1.33s CPU 1.33s WALL ( 230 calls)
ffts : 0.05s CPU 0.05s WALL ( 20 calls)
fftw : 0.30s CPU 0.30s WALL ( 180 calls)
betagx : 3.15s CPU 3.15s WALL ( 1 calls)
qradx : 1.61s CPU 1.61s WALL ( 1 calls)
nlinit : 5.16s CPU 5.17s WALL ( 1 calls)
init_dim : 0.01s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
fftw : 0.31s CPU 0.30s WALL ( 180 calls)
betagx : 3.14s CPU 3.14s WALL ( 1 calls)
qradx : 1.63s CPU 1.63s WALL ( 1 calls)
nlinit : 5.17s CPU 5.26s WALL ( 1 calls)
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.11s WALL ( 1 calls)
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 11 calls)
calbec : 0.00s CPU 0.00s WALL ( 11 calls)
CP : 13.70s CPU 13.99s WALL
CP : 13.63s CPU 15.01s WALL
This run was terminated on: 11:51:50 8Jan2016
This run was terminated on: 21: 9:34 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

58
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-4.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:51:50
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21: 9:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -239,7 +239,7 @@
reading restart file: /tmp/save/o2_53.save
restart file read in 0.019 sec.
restart file read in 0.018 sec.
@ -276,7 +276,7 @@
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
restart file written in 0.046 sec.
restart file written in 0.042 sec.
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
@ -336,7 +336,7 @@
-34.72 -17.51 -12.76 -12.76 -12.64
Allocated memory (kb) = 95696
Allocated memory (kb) = 95684
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -375,7 +375,7 @@
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
restart file written in 0.048 sec.
restart file written in 0.042 sec.
@ -394,61 +394,61 @@
Called by MAIN_LOOP:
initialize : 5.21s CPU 5.45s WALL ( 1 calls)
main_loop : 42.78s CPU 43.61s WALL ( 50 calls)
cpr_total : 42.88s CPU 43.86s WALL ( 1 calls)
initialize : 5.26s CPU 5.35s WALL ( 1 calls)
main_loop : 40.86s CPU 46.25s WALL ( 50 calls)
cpr_total : 40.97s CPU 46.43s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.03s CPU 0.03s WALL ( 1 calls)
Called by CPR:
cpr_md : 42.88s CPU 43.86s WALL ( 50 calls)
move_electro : 42.15s CPU 42.82s WALL ( 50 calls)
cpr_md : 40.97s CPU 46.43s WALL ( 50 calls)
move_electro : 40.25s CPU 45.62s WALL ( 50 calls)
Called by move_electrons:
rhoofr : 7.41s CPU 7.50s WALL ( 50 calls)
vofrho : 31.48s CPU 32.05s WALL ( 50 calls)
dforce : 1.35s CPU 1.36s WALL ( 300 calls)
rhoofr : 6.64s CPU 6.73s WALL ( 50 calls)
vofrho : 30.60s CPU 35.86s WALL ( 50 calls)
dforce : 1.16s CPU 1.16s WALL ( 300 calls)
calphi : 0.04s CPU 0.04s WALL ( 50 calls)
newd : 1.68s CPU 1.68s WALL ( 50 calls)
newd : 1.63s CPU 1.64s WALL ( 50 calls)
nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 100 calls)
rsg : 0.00s CPU 0.00s WALL ( 100 calls)
rhoset : 0.02s CPU 0.02s WALL ( 100 calls)
rhoset : 0.01s CPU 0.02s WALL ( 100 calls)
sigset : 0.02s CPU 0.02s WALL ( 100 calls)
tauset : 0.02s CPU 0.02s WALL ( 100 calls)
tauset : 0.01s CPU 0.02s WALL ( 100 calls)
ortho : 0.15s CPU 0.15s WALL ( 50 calls)
updatc : 0.01s CPU 0.01s WALL ( 50 calls)
updatc : 0.02s CPU 0.01s WALL ( 50 calls)
Small boxes:
rhov : 0.54s CPU 0.54s WALL ( 50 calls)
fftb : 0.96s CPU 0.97s WALL ( 3100 calls)
rhov : 0.48s CPU 0.48s WALL ( 50 calls)
fftb : 0.93s CPU 0.95s WALL ( 3100 calls)
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 51 calls)
nlfq : 0.15s CPU 0.15s WALL ( 50 calls)
nlsm1 : 0.10s CPU 0.10s WALL ( 151 calls)
nlsm2 : 0.15s CPU 0.15s WALL ( 50 calls)
fft : 6.93s CPU 6.94s WALL ( 1150 calls)
ffts : 0.28s CPU 0.27s WALL ( 100 calls)
fftw : 1.67s CPU 1.67s WALL ( 900 calls)
betagx : 3.14s CPU 3.26s WALL ( 1 calls)
qradx : 1.62s CPU 1.67s WALL ( 1 calls)
nlinit : 5.16s CPU 5.40s WALL ( 1 calls)
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.03s CPU 0.05s WALL ( 1 calls)
fft : 6.71s CPU 6.74s WALL ( 1150 calls)
ffts : 0.25s CPU 0.26s WALL ( 100 calls)
fftw : 1.50s CPU 1.48s WALL ( 900 calls)
betagx : 3.11s CPU 3.11s WALL ( 1 calls)
qradx : 1.63s CPU 1.63s WALL ( 1 calls)
nlinit : 5.21s CPU 5.29s WALL ( 1 calls)
init_dim : 0.01s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.10s WALL ( 1 calls)
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.00s WALL ( 51 calls)
CP : 48.14s CPU 49.38s WALL
CP : 46.28s CPU 51.84s WALL
This run was terminated on: 11:52:40 8Jan2016
This run was terminated on: 21:10:26 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

68
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-5.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:52:40
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:10:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -242,7 +242,7 @@
reading restart file: /tmp/save/o2_53.save
restart file read in 0.019 sec.
restart file read in 0.018 sec.
Ionic velocities set to zero
Electronic velocities set to zero
@ -347,7 +347,7 @@
200 0.014172730105529 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
restart file written in 0.046 sec.
restart file written in 0.055 sec.
201 0.014921834793800 0.0 2514.61 -31.753877175646 -31.753877175646 -31.729987264175 -31.715065429381 0.0000 0.0000 0.0000 0.0000
202 0.014609584904584 0.0 2449.36 -31.752919129462 -31.752919129462 -31.729649131646 -31.715039546741 0.0000 0.0000 0.0000 0.0000
@ -401,7 +401,7 @@
250 0.008562851990252 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
restart file written in 0.045 sec.
restart file written in 0.069 sec.
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
@ -500,7 +500,7 @@
281 0.003359095402033 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
restart file written in 0.046 sec.
restart file written in 0.041 sec.
@ -519,61 +519,61 @@
Called by MAIN_LOOP:
initialize : 5.23s CPU 5.25s WALL ( 1 calls)
main_loop : 86.06s CPU 87.33s WALL ( 100 calls)
cpr_total : 86.22s CPU 87.96s WALL ( 1 calls)
initialize : 5.22s CPU 5.31s WALL ( 1 calls)
main_loop : 82.47s CPU 94.91s WALL ( 100 calls)
cpr_total : 82.64s CPU 95.19s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.03s CPU 0.03s WALL ( 1 calls)
Called by CPR:
cpr_md : 86.22s CPU 87.96s WALL ( 100 calls)
move_electro : 84.74s CPU 85.70s WALL ( 100 calls)
cpr_md : 82.64s CPU 95.19s WALL ( 100 calls)
move_electro : 81.19s CPU 93.58s WALL ( 100 calls)
Called by move_electrons:
rhoofr : 14.11s CPU 14.18s WALL ( 100 calls)
vofrho : 64.17s CPU 65.04s WALL ( 100 calls)
dforce : 2.68s CPU 2.67s WALL ( 600 calls)
calphi : 0.07s CPU 0.08s WALL ( 100 calls)
newd : 3.33s CPU 3.34s WALL ( 100 calls)
rhoofr : 13.27s CPU 13.36s WALL ( 100 calls)
vofrho : 61.89s CPU 74.20s WALL ( 100 calls)
dforce : 2.33s CPU 2.32s WALL ( 600 calls)
calphi : 0.08s CPU 0.08s WALL ( 100 calls)
newd : 3.24s CPU 3.25s WALL ( 100 calls)
nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
Called by ortho:
ortho_iter : 0.01s CPU 0.01s WALL ( 200 calls)
ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.03s CPU 0.04s WALL ( 200 calls)
sigset : 0.04s CPU 0.03s WALL ( 200 calls)
tauset : 0.03s CPU 0.03s WALL ( 200 calls)
ortho : 0.31s CPU 0.31s WALL ( 100 calls)
updatc : 0.03s CPU 0.03s WALL ( 100 calls)
rhoset : 0.04s CPU 0.03s WALL ( 200 calls)
sigset : 0.03s CPU 0.03s WALL ( 200 calls)
tauset : 0.04s CPU 0.03s WALL ( 200 calls)
ortho : 0.30s CPU 0.30s WALL ( 100 calls)
updatc : 0.02s CPU 0.03s WALL ( 100 calls)
Small boxes:
rhov : 1.01s CPU 1.01s WALL ( 100 calls)
fftb : 1.90s CPU 1.92s WALL ( 6200 calls)
rhov : 0.96s CPU 0.97s WALL ( 100 calls)
fftb : 1.87s CPU 1.88s WALL ( 6200 calls)
Low-level routines:
prefor : 0.02s CPU 0.02s WALL ( 201 calls)
nlfq : 0.30s CPU 0.30s WALL ( 100 calls)
nlsm1 : 0.20s CPU 0.20s WALL ( 301 calls)
nlsm1 : 0.19s CPU 0.19s WALL ( 301 calls)
nlsm2 : 0.30s CPU 0.30s WALL ( 100 calls)
fft : 13.88s CPU 13.90s WALL ( 2300 calls)
ffts : 0.54s CPU 0.54s WALL ( 200 calls)
fftw : 3.31s CPU 3.30s WALL ( 1800 calls)
betagx : 3.13s CPU 3.13s WALL ( 1 calls)
qradx : 1.65s CPU 1.65s WALL ( 1 calls)
nlinit : 5.18s CPU 5.19s WALL ( 1 calls)
fft : 13.37s CPU 13.37s WALL ( 2300 calls)
ffts : 0.50s CPU 0.51s WALL ( 200 calls)
fftw : 2.95s CPU 2.95s WALL ( 1800 calls)
betagx : 3.15s CPU 3.15s WALL ( 1 calls)
qradx : 1.62s CPU 1.62s WALL ( 1 calls)
nlinit : 5.17s CPU 5.26s WALL ( 1 calls)
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.10s WALL ( 1 calls)
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.02s CPU 0.03s WALL ( 101 calls)
strucf : 0.01s CPU 0.03s WALL ( 101 calls)
calbec : 0.00s CPU 0.00s WALL ( 101 calls)
CP : 1m31.49s CPU 1m33.27s WALL
CP : 1m27.90s CPU 1m40.56s WALL
This run was terminated on: 11:54:13 8Jan2016
This run was terminated on: 21:12: 7 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

68
test-suite/cp_o2/benchmark.out.SVN.inp=o2-us-para-pbe-6.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:54:13
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:12: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -241,7 +241,7 @@
reading restart file: /tmp/save/o2_53.save
restart file read in 0.020 sec.
restart file read in 0.021 sec.
formf: eself= 28.72384
@ -303,7 +303,7 @@
-29.69 -19.29 -12.28 -10.66 -10.66
Allocated memory (kb) = 95696
Allocated memory (kb) = 95680
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -344,7 +344,7 @@
300 0.010216413246576 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
restart file written in 0.046 sec.
restart file written in 0.096 sec.
301 0.009953915765593 0.0 2284.46 -31.746755122685 -31.746755122685 -31.725051688857 -31.715097773091 0.0000 0.0000 0.0000 0.0000
302 0.009540193395460 0.0 2133.77 -31.744903363701 -31.744903363701 -31.724631571404 -31.715091378009 0.0000 0.0000 0.0000 0.0000
@ -454,7 +454,7 @@
-33.18 -17.96 -12.56 -12.09 -12.09
Allocated memory (kb) = 95696
Allocated memory (kb) = 95680
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
@ -493,7 +493,7 @@
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
restart file written in 0.050 sec.
restart file written in 0.041 sec.
@ -512,61 +512,61 @@
Called by MAIN_LOOP:
initialize : 5.25s CPU 5.47s WALL ( 1 calls)
main_loop : 85.98s CPU 88.08s WALL ( 100 calls)
cpr_total : 86.10s CPU 88.54s WALL ( 1 calls)
initialize : 5.27s CPU 5.72s WALL ( 1 calls)
main_loop : 83.22s CPU 104.92s WALL ( 100 calls)
cpr_total : 83.34s CPU 105.22s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.03s CPU 0.03s WALL ( 1 calls)
init_readfil : 0.03s CPU 0.04s WALL ( 1 calls)
Called by CPR:
cpr_md : 86.10s CPU 88.54s WALL ( 100 calls)
move_electro : 84.68s CPU 86.42s WALL ( 100 calls)
cpr_md : 83.34s CPU 105.22s WALL ( 100 calls)
move_electro : 81.94s CPU 103.59s WALL ( 100 calls)
Called by move_electrons:
rhoofr : 14.57s CPU 14.76s WALL ( 100 calls)
vofrho : 63.66s CPU 65.22s WALL ( 100 calls)
dforce : 2.62s CPU 2.64s WALL ( 600 calls)
rhoofr : 13.69s CPU 13.80s WALL ( 100 calls)
vofrho : 62.21s CPU 83.72s WALL ( 100 calls)
dforce : 2.35s CPU 2.35s WALL ( 600 calls)
calphi : 0.08s CPU 0.08s WALL ( 100 calls)
newd : 3.33s CPU 3.34s WALL ( 100 calls)
newd : 3.23s CPU 3.27s WALL ( 100 calls)
nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
Called by ortho:
ortho_iter : 0.01s CPU 0.01s WALL ( 200 calls)
ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.04s CPU 0.04s WALL ( 200 calls)
sigset : 0.03s CPU 0.03s WALL ( 200 calls)
tauset : 0.03s CPU 0.03s WALL ( 200 calls)
ortho : 0.31s CPU 0.31s WALL ( 100 calls)
updatc : 0.02s CPU 0.03s WALL ( 100 calls)
ortho : 0.30s CPU 0.30s WALL ( 100 calls)
updatc : 0.03s CPU 0.03s WALL ( 100 calls)
Small boxes:
rhov : 1.06s CPU 1.06s WALL ( 100 calls)
fftb : 1.87s CPU 1.92s WALL ( 6200 calls)
rhov : 1.00s CPU 1.00s WALL ( 100 calls)
fftb : 1.83s CPU 1.90s WALL ( 6200 calls)
Low-level routines:
prefor : 0.01s CPU 0.02s WALL ( 201 calls)
nlfq : 0.31s CPU 0.30s WALL ( 100 calls)
nlsm1 : 0.20s CPU 0.20s WALL ( 301 calls)
prefor : 0.02s CPU 0.02s WALL ( 201 calls)
nlfq : 0.30s CPU 0.30s WALL ( 100 calls)
nlsm1 : 0.19s CPU 0.19s WALL ( 301 calls)
nlsm2 : 0.30s CPU 0.30s WALL ( 100 calls)
fft : 13.91s CPU 13.95s WALL ( 2300 calls)
ffts : 0.54s CPU 0.54s WALL ( 200 calls)
fftw : 3.27s CPU 3.28s WALL ( 1800 calls)
betagx : 3.16s CPU 3.25s WALL ( 1 calls)
qradx : 1.63s CPU 1.69s WALL ( 1 calls)
nlinit : 5.20s CPU 5.42s WALL ( 1 calls)
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.03s CPU 0.05s WALL ( 1 calls)
fft : 13.28s CPU 13.35s WALL ( 2300 calls)
ffts : 0.51s CPU 0.51s WALL ( 200 calls)
fftw : 2.96s CPU 2.97s WALL ( 1800 calls)
betagx : 3.17s CPU 3.40s WALL ( 1 calls)
qradx : 1.64s CPU 1.72s WALL ( 1 calls)
nlinit : 5.22s CPU 5.66s WALL ( 1 calls)
init_dim : 0.01s CPU 0.02s WALL ( 1 calls)
newnlinit : 0.02s CPU 0.13s WALL ( 1 calls)
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.01s CPU 0.03s WALL ( 101 calls)
calbec : 0.00s CPU 0.00s WALL ( 101 calls)
CP : 1m31.40s CPU 1m34.08s WALL
CP : 1m28.65s CPU 1m50.99s WALL
This run was terminated on: 11:55:47 8Jan2016
This run was terminated on: 21:13:58 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

58
test-suite/cp_si/benchmark.out.SVN.inp=si-vbc-lda-1.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:55:47
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:13:58
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -332,7 +332,7 @@
100 0.004763615137246 0.0 0.00 -31.115976021746 -31.115976021746 -31.115976021746 -31.111212406609 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/si_50.save
restart file written in 0.036 sec.
restart file written in 0.258 sec.
101 0.004837082212666 0.0 0.00 -31.117970984971 -31.117970984971 -31.117970984971 -31.113133902758 0.0000 0.0000 0.0000 0.0000
102 0.004889623546724 0.0 0.00 -31.119970305362 -31.119970305362 -31.119970305362 -31.115080681815 0.0000 0.0000 0.0000 0.0000
@ -513,7 +513,7 @@
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
restart file written in 0.030 sec.
restart file written in 0.025 sec.
@ -532,47 +532,47 @@
Called by MAIN_LOOP:
initialize : 0.25s CPU 0.27s WALL ( 1 calls)
main_loop : 5.50s CPU 6.19s WALL ( 200 calls)
cpr_total : 5.64s CPU 6.89s WALL ( 1 calls)
initialize : 0.25s CPU 0.25s WALL ( 1 calls)
main_loop : 5.26s CPU 5.42s WALL ( 200 calls)
cpr_total : 5.40s CPU 5.85s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 5.64s CPU 6.89s WALL ( 200 calls)
move_electro : 3.73s CPU 3.89s WALL ( 200 calls)
cpr_md : 5.40s CPU 5.85s WALL ( 200 calls)
move_electro : 3.58s CPU 3.69s WALL ( 200 calls)
Called by move_electrons:
rhoofr : 0.84s CPU 0.96s WALL ( 201 calls)
vofrho : 1.21s CPU 1.22s WALL ( 201 calls)
dforce : 1.23s CPU 1.25s WALL ( 1608 calls)
calphi : 0.01s CPU 0.01s WALL ( 201 calls)
rhoofr : 0.78s CPU 0.89s WALL ( 201 calls)
vofrho : 1.16s CPU 1.16s WALL ( 201 calls)
dforce : 1.20s CPU 1.20s WALL ( 1608 calls)
calphi : 0.00s CPU 0.01s WALL ( 201 calls)
newd : 0.00s CPU 0.00s WALL ( 201 calls)
nlfl : 0.00s CPU 0.00s WALL ( 201 calls)
Called by ortho:
ortho_iter : 0.05s CPU 0.04s WALL ( 201 calls)
rsg : 0.01s CPU 0.01s WALL ( 201 calls)
ortho_iter : 0.04s CPU 0.03s WALL ( 201 calls)
rsg : 0.00s CPU 0.01s WALL ( 201 calls)
rhoset : 0.08s CPU 0.07s WALL ( 201 calls)
sigset : 0.05s CPU 0.07s WALL ( 201 calls)
tauset : 0.06s CPU 0.07s WALL ( 201 calls)
ortho : 0.25s CPU 0.25s WALL ( 201 calls)
updatc : 0.05s CPU 0.05s WALL ( 201 calls)
sigset : 0.06s CPU 0.06s WALL ( 201 calls)
tauset : 0.06s CPU 0.06s WALL ( 201 calls)
ortho : 0.24s CPU 0.23s WALL ( 201 calls)
updatc : 0.04s CPU 0.04s WALL ( 201 calls)
Small boxes:
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 201 calls)
nlfq : 0.43s CPU 0.44s WALL ( 201 calls)
nlsm1 : 0.13s CPU 0.14s WALL ( 202 calls)
nlsm2 : 0.43s CPU 0.43s WALL ( 201 calls)
fft : 0.31s CPU 0.33s WALL ( 603 calls)
ffts : 0.23s CPU 0.22s WALL ( 402 calls)
fftw : 1.39s CPU 1.50s WALL ( 4824 calls)
betagx : 0.18s CPU 0.19s WALL ( 1 calls)
prefor : 0.00s CPU 0.01s WALL ( 201 calls)
nlfq : 0.43s CPU 0.43s WALL ( 201 calls)
nlsm1 : 0.14s CPU 0.14s WALL ( 202 calls)
nlsm2 : 0.42s CPU 0.42s WALL ( 201 calls)
fft : 0.31s CPU 0.32s WALL ( 603 calls)
ffts : 0.21s CPU 0.21s WALL ( 402 calls)
fftw : 1.40s CPU 1.45s WALL ( 4824 calls)
betagx : 0.17s CPU 0.18s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.21s CPU 0.22s WALL ( 1 calls)
nlinit : 0.21s CPU 0.21s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.04s CPU 0.04s WALL ( 1 calls)
@ -581,10 +581,10 @@
CP : 5.91s CPU 7.22s WALL
CP : 5.67s CPU 6.13s WALL
This run was terminated on: 11:55:54 8Jan2016
This run was terminated on: 21:14: 4 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

42
test-suite/cp_si/benchmark.out.SVN.inp=si-vbc-lda-2.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:55:54
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:14: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -230,7 +230,7 @@
reading restart file: /tmp/save/si_50.save
restart file read in 0.018 sec.
restart file read in 0.017 sec.
@ -327,7 +327,7 @@
-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
Allocated memory (kb) = 6952
Allocated memory (kb) = 6956
CELL_PARAMETERS
10.60000000 0.00000000 0.00000000
@ -384,7 +384,7 @@
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
restart file written in 0.029 sec.
restart file written in 0.023 sec.
@ -403,19 +403,19 @@
Called by MAIN_LOOP:
initialize : 0.25s CPU 0.26s WALL ( 1 calls)
main_loop : 1.35s CPU 1.53s WALL ( 50 calls)
cpr_total : 1.39s CPU 1.69s WALL ( 1 calls)
initialize : 0.24s CPU 0.24s WALL ( 1 calls)
main_loop : 1.32s CPU 1.35s WALL ( 50 calls)
cpr_total : 1.36s CPU 1.43s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.02s CPU 0.03s WALL ( 1 calls)
Called by CPR:
cpr_md : 1.39s CPU 1.69s WALL ( 50 calls)
move_electro : 0.91s CPU 0.94s WALL ( 50 calls)
cpr_md : 1.36s CPU 1.43s WALL ( 50 calls)
move_electro : 0.89s CPU 0.92s WALL ( 50 calls)
Called by move_electrons:
rhoofr : 0.21s CPU 0.23s WALL ( 50 calls)
rhoofr : 0.19s CPU 0.22s WALL ( 50 calls)
vofrho : 0.29s CPU 0.29s WALL ( 50 calls)
dforce : 0.30s CPU 0.30s WALL ( 400 calls)
calphi : 0.00s CPU 0.00s WALL ( 50 calls)
@ -426,8 +426,8 @@
ortho_iter : 0.01s CPU 0.01s WALL ( 50 calls)
rsg : 0.00s CPU 0.00s WALL ( 50 calls)
rhoset : 0.02s CPU 0.02s WALL ( 50 calls)
sigset : 0.01s CPU 0.02s WALL ( 50 calls)
tauset : 0.02s CPU 0.02s WALL ( 50 calls)
sigset : 0.02s CPU 0.02s WALL ( 50 calls)
tauset : 0.01s CPU 0.02s WALL ( 50 calls)
ortho : 0.06s CPU 0.06s WALL ( 50 calls)
updatc : 0.01s CPU 0.01s WALL ( 50 calls)
@ -436,26 +436,26 @@
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 51 calls)
nlfq : 0.10s CPU 0.11s WALL ( 50 calls)
nlsm1 : 0.03s CPU 0.04s WALL ( 51 calls)
nlsm2 : 0.10s CPU 0.11s WALL ( 50 calls)
fft : 0.08s CPU 0.08s WALL ( 150 calls)
nlsm1 : 0.03s CPU 0.03s WALL ( 51 calls)
nlsm2 : 0.10s CPU 0.10s WALL ( 50 calls)
fft : 0.07s CPU 0.08s WALL ( 150 calls)
ffts : 0.06s CPU 0.05s WALL ( 100 calls)
fftw : 0.34s CPU 0.36s WALL ( 1200 calls)
betagx : 0.19s CPU 0.19s WALL ( 1 calls)
fftw : 0.36s CPU 0.36s WALL ( 1200 calls)
betagx : 0.17s CPU 0.17s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.22s CPU 0.22s WALL ( 1 calls)
nlinit : 0.21s CPU 0.21s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.03s CPU 0.04s WALL ( 51 calls)
calbec : 0.03s CPU 0.03s WALL ( 51 calls)
CP : 1.66s CPU 1.99s WALL
CP : 1.61s CPU 1.70s WALL
This run was terminated on: 11:55:56 8Jan2016
This run was terminated on: 21:14: 6 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

62
test-suite/cp_si/benchmark.out.SVN.inp=si-vbc-lda-3.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:55:56
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:14: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -1079,7 +1079,7 @@
1000 0.003979373504241 0.0 7759.80 -31.452042546830 -31.452042546830 -31.157156139629 -31.153176766125 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/si_50.save
restart file written in 0.026 sec.
restart file written in 0.025 sec.
1001 0.003996309399609 0.0 7802.49 -31.453681406249 -31.453681406249 -31.157172877595 -31.153176568195 0.0000 0.0000 0.0000 0.0000
1002 0.004012917570128 0.0 7844.02 -31.455276160532 -31.455276160532 -31.157189311976 -31.153176394405 0.0000 0.0000 0.0000 0.0000
@ -1410,7 +1410,7 @@
1250 0.006006294077664 0.0 5134.14 -31.354269236072 -31.354269236072 -31.159162853254 -31.153156559176 0.0000 0.0000 0.0000 0.0000
writing restart file: /tmp/save/si_50.save
restart file written in 0.030 sec.
restart file written in 0.024 sec.
@ -1429,59 +1429,59 @@
Called by MAIN_LOOP:
initialize : 0.24s CPU 0.24s WALL ( 1 calls)
main_loop : 26.64s CPU 30.22s WALL ( 1000 calls)
cpr_total : 27.24s CPU 33.79s WALL ( 1 calls)
initialize : 0.24s CPU 0.25s WALL ( 1 calls)
main_loop : 26.64s CPU 27.50s WALL ( 1000 calls)
cpr_total : 27.18s CPU 28.49s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.03s CPU 0.03s WALL ( 1 calls)
init_readfil : 0.02s CPU 0.03s WALL ( 1 calls)
Called by CPR:
cpr_md : 27.24s CPU 33.79s WALL ( 1000 calls)
move_electro : 17.98s CPU 18.65s WALL ( 1000 calls)
cpr_md : 27.18s CPU 28.49s WALL ( 1000 calls)
move_electro : 18.02s CPU 18.54s WALL ( 1000 calls)
Called by move_electrons:
rhoofr : 3.93s CPU 4.48s WALL ( 1000 calls)
vofrho : 5.80s CPU 5.83s WALL ( 1000 calls)
dforce : 5.97s CPU 6.03s WALL ( 8000 calls)
calphi : 0.02s CPU 0.03s WALL ( 1000 calls)
rhoofr : 3.98s CPU 4.46s WALL ( 1000 calls)
vofrho : 5.77s CPU 5.78s WALL ( 1000 calls)
dforce : 5.99s CPU 6.01s WALL ( 8000 calls)
calphi : 0.03s CPU 0.03s WALL ( 1000 calls)
newd : 0.00s CPU 0.00s WALL ( 1000 calls)
nlfl : 0.00s CPU 0.00s WALL ( 1000 calls)
Called by ortho:
ortho_iter : 0.13s CPU 0.14s WALL ( 1000 calls)
rsg : 0.04s CPU 0.04s WALL ( 1000 calls)
rhoset : 0.30s CPU 0.33s WALL ( 1000 calls)
sigset : 0.35s CPU 0.32s WALL ( 1000 calls)
tauset : 0.32s CPU 0.32s WALL ( 1000 calls)
ortho : 1.15s CPU 1.16s WALL ( 1000 calls)
updatc : 0.21s CPU 0.23s WALL ( 1000 calls)
ortho_iter : 0.11s CPU 0.10s WALL ( 1000 calls)
rsg : 0.05s CPU 0.04s WALL ( 1000 calls)
rhoset : 0.36s CPU 0.33s WALL ( 1000 calls)
sigset : 0.31s CPU 0.32s WALL ( 1000 calls)
tauset : 0.30s CPU 0.32s WALL ( 1000 calls)
ortho : 1.14s CPU 1.13s WALL ( 1000 calls)
updatc : 0.23s CPU 0.22s WALL ( 1000 calls)
Small boxes:
Low-level routines:
prefor : 0.10s CPU 0.10s WALL ( 2001 calls)
nlfq : 2.11s CPU 2.13s WALL ( 1000 calls)
nlsm1 : 0.71s CPU 0.69s WALL ( 1001 calls)
nlfq : 2.10s CPU 2.12s WALL ( 1000 calls)
nlsm1 : 0.67s CPU 0.69s WALL ( 1001 calls)
nlsm2 : 2.09s CPU 2.11s WALL ( 1000 calls)
fft : 1.59s CPU 1.60s WALL ( 3000 calls)
ffts : 1.09s CPU 1.08s WALL ( 2000 calls)
fftw : 6.89s CPU 7.27s WALL ( 24000 calls)
betagx : 0.17s CPU 0.17s WALL ( 1 calls)
fft : 1.59s CPU 1.59s WALL ( 3000 calls)
ffts : 1.08s CPU 1.07s WALL ( 2000 calls)
fftw : 6.96s CPU 7.25s WALL ( 24000 calls)
betagx : 0.18s CPU 0.18s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.21s CPU 0.21s WALL ( 1 calls)
nlinit : 0.21s CPU 0.22s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.04s CPU 0.18s WALL ( 1001 calls)
calbec : 0.71s CPU 0.69s WALL ( 1001 calls)
strucf : 0.02s CPU 0.18s WALL ( 1001 calls)
calbec : 0.68s CPU 0.69s WALL ( 1001 calls)
CP : 27.49s CPU 34.09s WALL
CP : 27.44s CPU 28.76s WALL
This run was terminated on: 11:56:30 8Jan2016
This run was terminated on: 21:14:35 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

52
test-suite/cp_sio2/benchmark.out.SVN.inp=sio2-us-lda-1.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:56:31
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:14:35
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -387,7 +387,7 @@
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
restart file written in 0.042 sec.
restart file written in 0.034 sec.
@ -406,58 +406,58 @@
Called by MAIN_LOOP:
initialize : 2.41s CPU 2.42s WALL ( 1 calls)
main_loop : 5.01s CPU 5.10s WALL ( 20 calls)
cpr_total : 5.05s CPU 5.19s WALL ( 1 calls)
initialize : 2.40s CPU 2.49s WALL ( 1 calls)
main_loop : 4.87s CPU 4.91s WALL ( 20 calls)
cpr_total : 4.92s CPU 5.09s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 5.05s CPU 5.19s WALL ( 20 calls)
move_electro : 4.01s CPU 4.03s WALL ( 20 calls)
cpr_md : 4.92s CPU 5.09s WALL ( 20 calls)
move_electro : 3.90s CPU 3.92s WALL ( 20 calls)
Called by move_electrons:
rhoofr : 0.67s CPU 0.68s WALL ( 21 calls)
vofrho : 0.45s CPU 0.46s WALL ( 21 calls)
dforce : 0.85s CPU 0.85s WALL ( 504 calls)
rhoofr : 0.63s CPU 0.65s WALL ( 21 calls)
vofrho : 0.43s CPU 0.43s WALL ( 21 calls)
dforce : 0.83s CPU 0.82s WALL ( 504 calls)
calphi : 0.16s CPU 0.16s WALL ( 21 calls)
newd : 2.06s CPU 2.07s WALL ( 21 calls)
newd : 2.05s CPU 2.05s WALL ( 21 calls)
Called by ortho:
ortho_iter : 0.12s CPU 0.13s WALL ( 21 calls)
ortho_iter : 0.10s CPU 0.10s WALL ( 21 calls)
rsg : 0.01s CPU 0.01s WALL ( 21 calls)
rhoset : 0.11s CPU 0.11s WALL ( 21 calls)
sigset : 0.11s CPU 0.11s WALL ( 21 calls)
tauset : 0.11s CPU 0.11s WALL ( 21 calls)
ortho : 0.90s CPU 0.91s WALL ( 21 calls)
updatc : 0.09s CPU 0.08s WALL ( 21 calls)
ortho : 0.87s CPU 0.87s WALL ( 21 calls)
updatc : 0.08s CPU 0.08s WALL ( 21 calls)
Small boxes:
rhov : 0.22s CPU 0.22s WALL ( 21 calls)
fftb : 1.41s CPU 1.42s WALL ( 4662 calls)
rhov : 0.21s CPU 0.21s WALL ( 21 calls)
fftb : 1.41s CPU 1.41s WALL ( 4662 calls)
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 21 calls)
nlsm1 : 0.51s CPU 0.51s WALL ( 64 calls)
fft : 0.30s CPU 0.30s WALL ( 84 calls)
nlsm1 : 0.50s CPU 0.50s WALL ( 64 calls)
fft : 0.25s CPU 0.25s WALL ( 84 calls)
ffts : 0.04s CPU 0.04s WALL ( 42 calls)
fftw : 0.83s CPU 0.83s WALL ( 1512 calls)
betagx : 1.31s CPU 1.31s WALL ( 1 calls)
qradx : 0.50s CPU 0.51s WALL ( 1 calls)
fftw : 0.81s CPU 0.81s WALL ( 1512 calls)
betagx : 1.32s CPU 1.32s WALL ( 1 calls)
qradx : 0.50s CPU 0.50s WALL ( 1 calls)
gram : 0.02s CPU 0.02s WALL ( 1 calls)
nlinit : 2.10s CPU 2.10s WALL ( 1 calls)
nlinit : 2.10s CPU 2.18s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.30s CPU 0.30s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.08s WALL ( 1 calls)
from_scratch : 0.29s CPU 0.29s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.07s CPU 0.07s WALL ( 22 calls)
CP : 7.51s CPU 7.70s WALL
CP : 7.37s CPU 7.65s WALL
This run was terminated on: 11:56:38 8Jan2016
This run was terminated on: 21:14:43 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

66
test-suite/cp_sio2/benchmark.out.SVN.inp=sio2-us-lda-2.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:56:38
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:14:43
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -273,7 +273,7 @@
reading restart file: /tmp/save/sio2_91.save
restart file read in 0.025 sec.
restart file read in 0.024 sec.
formf: eself= 210.64152
@ -355,7 +355,7 @@
-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
Allocated memory (kb) = 20984
Allocated memory (kb) = 20980
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
@ -423,7 +423,7 @@
MAIN: convergence achieved for system relaxation
writing restart file: /tmp/save/sio2_92.save
restart file written in 0.042 sec.
restart file written in 0.113 sec.
@ -442,58 +442,58 @@
Called by MAIN_LOOP:
initialize : 2.14s CPU 2.15s WALL ( 1 calls)
main_loop : 11.14s CPU 11.28s WALL ( 44 calls)
cpr_total : 11.20s CPU 11.44s WALL ( 1 calls)
initialize : 2.10s CPU 2.11s WALL ( 1 calls)
main_loop : 10.65s CPU 10.72s WALL ( 44 calls)
cpr_total : 10.70s CPU 10.90s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.04s CPU 0.04s WALL ( 1 calls)
init_readfil : 0.03s CPU 0.04s WALL ( 1 calls)
Called by CPR:
cpr_md : 11.20s CPU 11.44s WALL ( 44 calls)
move_electro : 8.71s CPU 8.74s WALL ( 44 calls)
cpr_md : 10.70s CPU 10.90s WALL ( 44 calls)
move_electro : 8.40s CPU 8.42s WALL ( 44 calls)
Called by move_electrons:
rhoofr : 1.32s CPU 1.34s WALL ( 44 calls)
vofrho : 0.92s CPU 0.92s WALL ( 44 calls)
dforce : 1.77s CPU 1.78s WALL ( 1056 calls)
calphi : 0.34s CPU 0.34s WALL ( 44 calls)
newd : 4.33s CPU 4.34s WALL ( 44 calls)
rhoofr : 1.27s CPU 1.29s WALL ( 44 calls)
vofrho : 0.88s CPU 0.88s WALL ( 44 calls)
dforce : 1.68s CPU 1.69s WALL ( 1056 calls)
calphi : 0.32s CPU 0.32s WALL ( 44 calls)
newd : 4.21s CPU 4.21s WALL ( 44 calls)
Called by ortho:
ortho_iter : 0.46s CPU 0.46s WALL ( 44 calls)
ortho_iter : 0.37s CPU 0.36s WALL ( 44 calls)
rsg : 0.02s CPU 0.02s WALL ( 44 calls)
rhoset : 0.23s CPU 0.23s WALL ( 44 calls)
sigset : 0.24s CPU 0.23s WALL ( 44 calls)
tauset : 0.23s CPU 0.23s WALL ( 44 calls)
ortho : 2.11s CPU 2.11s WALL ( 44 calls)
updatc : 0.18s CPU 0.18s WALL ( 44 calls)
sigset : 0.23s CPU 0.23s WALL ( 44 calls)
tauset : 0.22s CPU 0.23s WALL ( 44 calls)
ortho : 1.96s CPU 1.95s WALL ( 44 calls)
updatc : 0.16s CPU 0.17s WALL ( 44 calls)
Small boxes:
rhov : 0.42s CPU 0.43s WALL ( 44 calls)
fftb : 2.96s CPU 2.96s WALL ( 9768 calls)
rhov : 0.42s CPU 0.41s WALL ( 44 calls)
fftb : 2.86s CPU 2.89s WALL ( 9768 calls)
Low-level routines:
prefor : 0.01s CPU 0.02s WALL ( 45 calls)
nlsm1 : 1.04s CPU 1.04s WALL ( 133 calls)
fft : 0.53s CPU 0.53s WALL ( 176 calls)
ffts : 0.08s CPU 0.09s WALL ( 88 calls)
fftw : 1.75s CPU 1.74s WALL ( 3168 calls)
betagx : 1.31s CPU 1.31s WALL ( 1 calls)
prefor : 0.02s CPU 0.02s WALL ( 45 calls)
nlsm1 : 1.01s CPU 1.01s WALL ( 133 calls)
fft : 0.51s CPU 0.51s WALL ( 176 calls)
ffts : 0.08s CPU 0.08s WALL ( 88 calls)
fftw : 1.66s CPU 1.67s WALL ( 3168 calls)
betagx : 1.27s CPU 1.27s WALL ( 1 calls)
qradx : 0.50s CPU 0.50s WALL ( 1 calls)
nlinit : 2.09s CPU 2.09s WALL ( 1 calls)
nlinit : 2.05s CPU 2.05s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.02s CPU 0.02s WALL ( 1 calls)
from_restart : 0.01s CPU 0.02s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.13s CPU 0.13s WALL ( 45 calls)
calbec : 0.12s CPU 0.12s WALL ( 45 calls)
CP : 13.39s CPU 13.67s WALL
CP : 12.85s CPU 13.08s WALL
This run was terminated on: 11:56:52 8Jan2016
This run was terminated on: 21:14:56 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

74
test-suite/cp_sio2/benchmark.out.SVN.inp=sio2-us-lda-3.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:56:52
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:14:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -1058,7 +1058,7 @@
-5.29 -5.05 -4.93 -4.58 -4.51 -4.15 -4.09 -3.97 -3.92 -3.81
-3.77 -3.73 -3.67 -3.23 -2.98 -2.87 -2.80 -2.63
Allocated memory (kb) = 88780
Allocated memory (kb) = 88776
CELL_PARAMETERS
9.41021020 -0.00001546 -0.00008973
@ -1128,7 +1128,7 @@
100 0.001684117864743 696.0 160.81 -212.032996231057 -212.028108842680 -212.004440855466 -211.977027209603 0.0024 0.9399 -0.0005 -0.3264
writing restart file: /tmp/save/sio2_93.save
restart file written in 0.041 sec.
restart file written in 0.037 sec.
@ -1147,64 +1147,64 @@
Called by MAIN_LOOP:
initialize : 6.52s CPU 6.55s WALL ( 1 calls)
main_loop : 59.90s CPU 60.35s WALL ( 100 calls)
cpr_total : 59.98s CPU 60.87s WALL ( 1 calls)
initialize : 6.38s CPU 6.49s WALL ( 1 calls)
main_loop : 59.51s CPU 59.62s WALL ( 100 calls)
cpr_total : 59.59s CPU 59.85s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.16s CPU 0.16s WALL ( 1 calls)
init_readfil : 0.15s CPU 0.16s WALL ( 1 calls)
Called by CPR:
cpr_md : 59.98s CPU 60.87s WALL ( 100 calls)
move_electro : 40.16s CPU 40.25s WALL ( 100 calls)
cpr_md : 59.59s CPU 59.85s WALL ( 100 calls)
move_electro : 39.82s CPU 39.87s WALL ( 100 calls)
Called by CELL_DYNAMICS:
formf : 0.25s CPU 0.25s WALL ( 101 calls)
Called by move_electrons:
rhoofr : 14.26s CPU 14.32s WALL ( 100 calls)
vofrho : 2.91s CPU 2.92s WALL ( 100 calls)
dforce : 4.05s CPU 4.07s WALL ( 2400 calls)
calphi : 0.78s CPU 0.78s WALL ( 100 calls)
newd : 13.95s CPU 13.98s WALL ( 100 calls)
nlfl : 0.09s CPU 0.09s WALL ( 100 calls)
rhoofr : 13.91s CPU 13.95s WALL ( 100 calls)
vofrho : 2.84s CPU 2.84s WALL ( 100 calls)
dforce : 4.09s CPU 4.09s WALL ( 2400 calls)
calphi : 0.79s CPU 0.79s WALL ( 100 calls)
newd : 14.03s CPU 14.04s WALL ( 100 calls)
nlfl : 0.08s CPU 0.08s WALL ( 100 calls)
Called by ortho:
ortho_iter : 0.64s CPU 0.64s WALL ( 100 calls)
rsg : 0.05s CPU 0.06s WALL ( 100 calls)
rhoset : 0.53s CPU 0.54s WALL ( 100 calls)
ortho_iter : 0.53s CPU 0.52s WALL ( 100 calls)
rsg : 0.06s CPU 0.05s WALL ( 100 calls)
rhoset : 0.54s CPU 0.54s WALL ( 100 calls)
sigset : 0.53s CPU 0.53s WALL ( 100 calls)
tauset : 0.53s CPU 0.54s WALL ( 100 calls)
ortho : 4.42s CPU 4.42s WALL ( 100 calls)
tauset : 0.54s CPU 0.53s WALL ( 100 calls)
ortho : 4.31s CPU 4.30s WALL ( 100 calls)
updatc : 0.40s CPU 0.40s WALL ( 100 calls)
Small boxes:
rhov : 1.06s CPU 1.06s WALL ( 100 calls)
fftb : 9.01s CPU 9.04s WALL ( 29400 calls)
rhov : 1.01s CPU 1.01s WALL ( 100 calls)
fftb : 9.04s CPU 9.04s WALL ( 29400 calls)
Low-level routines:
prefor : 0.16s CPU 0.14s WALL ( 401 calls)
nlfq : 4.00s CPU 3.99s WALL ( 100 calls)
nlsm1 : 2.39s CPU 2.39s WALL ( 301 calls)
nlsm2 : 3.96s CPU 3.96s WALL ( 100 calls)
fft : 4.54s CPU 4.54s WALL ( 1300 calls)
prefor : 0.13s CPU 0.14s WALL ( 401 calls)
nlfq : 4.01s CPU 4.01s WALL ( 100 calls)
nlsm1 : 2.37s CPU 2.38s WALL ( 301 calls)
nlsm2 : 3.98s CPU 3.98s WALL ( 100 calls)
fft : 4.40s CPU 4.41s WALL ( 1300 calls)
ffts : 0.20s CPU 0.20s WALL ( 200 calls)
fftw : 3.93s CPU 3.95s WALL ( 7200 calls)
betagx : 4.03s CPU 4.03s WALL ( 1 calls)
qradx : 1.76s CPU 1.76s WALL ( 1 calls)
nlinit : 6.35s CPU 6.38s WALL ( 1 calls)
fftw : 3.94s CPU 3.98s WALL ( 7200 calls)
betagx : 3.97s CPU 3.97s WALL ( 1 calls)
qradx : 1.69s CPU 1.69s WALL ( 1 calls)
nlinit : 6.21s CPU 6.32s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 2.03s CPU 2.08s WALL ( 101 calls)
from_restart : 0.14s CPU 0.14s WALL ( 1 calls)
strucf : 0.05s CPU 0.07s WALL ( 101 calls)
calbec : 0.27s CPU 0.28s WALL ( 101 calls)
newnlinit : 2.08s CPU 2.19s WALL ( 101 calls)
from_restart : 0.13s CPU 0.13s WALL ( 1 calls)
strucf : 0.04s CPU 0.07s WALL ( 101 calls)
calbec : 0.26s CPU 0.28s WALL ( 101 calls)
CP : 1m 6.55s CPU 1m 7.50s WALL
CP : 1m 6.02s CPU 1m 6.40s WALL
This run was terminated on: 11:58: 0 8Jan2016
This run was terminated on: 21:16: 3 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

80
test-suite/cp_sio2/benchmark.out.SVN.inp=sio2-us-lda-4.in
View File

@ -1,5 +1,5 @@
Program CP v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:58: 0
Program CP v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:16: 3
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -311,7 +311,7 @@
reading restart file: /tmp/save/sio2_93.save
restart file read in 0.024 sec.
restart file read in 0.023 sec.
formf: eself= 210.64152
@ -1058,7 +1058,7 @@
-4.80 -4.75 -4.54 -4.47 -4.13 -4.01 -3.79 -3.76 -3.57 -3.48
-3.41 -3.41 -3.16 -2.67 -2.43 -2.38 -2.35 -2.34
Allocated memory (kb) = 88780
Allocated memory (kb) = 88776
CELL_PARAMETERS
9.23526675 0.00033656 -0.00019270
@ -1128,7 +1128,7 @@
100 0.000992878502593 278.8 172.00 -212.013963909727 -212.009234474409 -211.990555416137 -211.977120689292 0.0026 4.0905 -0.0008 -1.0735
writing restart file: /tmp/save/sio2_94.save
restart file written in 0.043 sec.
restart file written in 0.095 sec.
@ -1147,64 +1147,64 @@
Called by MAIN_LOOP:
initialize : 6.37s CPU 6.39s WALL ( 1 calls)
main_loop : 59.25s CPU 59.83s WALL ( 100 calls)
cpr_total : 59.34s CPU 60.18s WALL ( 1 calls)
initialize : 6.18s CPU 6.32s WALL ( 1 calls)
main_loop : 56.23s CPU 56.38s WALL ( 100 calls)
cpr_total : 56.31s CPU 56.65s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.16s CPU 0.16s WALL ( 1 calls)
init_readfil : 0.15s CPU 0.15s WALL ( 1 calls)
Called by CPR:
cpr_md : 59.34s CPU 60.18s WALL ( 100 calls)
move_electro : 39.49s CPU 39.68s WALL ( 100 calls)
cpr_md : 56.31s CPU 56.65s WALL ( 100 calls)
move_electro : 37.45s CPU 37.50s WALL ( 100 calls)
Called by CELL_DYNAMICS:
formf : 0.26s CPU 0.25s WALL ( 101 calls)
formf : 0.24s CPU 0.24s WALL ( 101 calls)
Called by move_electrons:
rhoofr : 13.71s CPU 13.80s WALL ( 100 calls)
vofrho : 2.83s CPU 2.84s WALL ( 100 calls)
dforce : 4.04s CPU 4.07s WALL ( 2400 calls)
calphi : 0.78s CPU 0.79s WALL ( 100 calls)
newd : 13.98s CPU 14.03s WALL ( 100 calls)
nlfl : 0.09s CPU 0.09s WALL ( 100 calls)
rhoofr : 12.86s CPU 12.89s WALL ( 100 calls)
vofrho : 2.66s CPU 2.66s WALL ( 100 calls)
dforce : 3.83s CPU 3.83s WALL ( 2400 calls)
calphi : 0.74s CPU 0.74s WALL ( 100 calls)
newd : 13.38s CPU 13.39s WALL ( 100 calls)
nlfl : 0.07s CPU 0.07s WALL ( 100 calls)
Called by ortho:
ortho_iter : 0.62s CPU 0.61s WALL ( 100 calls)
ortho_iter : 0.49s CPU 0.48s WALL ( 100 calls)
rsg : 0.05s CPU 0.05s WALL ( 100 calls)
rhoset : 0.53s CPU 0.54s WALL ( 100 calls)
sigset : 0.54s CPU 0.53s WALL ( 100 calls)
tauset : 0.52s CPU 0.53s WALL ( 100 calls)
ortho : 4.37s CPU 4.38s WALL ( 100 calls)
updatc : 0.40s CPU 0.40s WALL ( 100 calls)
rhoset : 0.51s CPU 0.52s WALL ( 100 calls)
sigset : 0.51s CPU 0.51s WALL ( 100 calls)
tauset : 0.51s CPU 0.51s WALL ( 100 calls)
ortho : 4.11s CPU 4.10s WALL ( 100 calls)
updatc : 0.37s CPU 0.38s WALL ( 100 calls)
Small boxes:
rhov : 1.01s CPU 1.01s WALL ( 100 calls)
fftb : 9.01s CPU 9.10s WALL ( 29400 calls)
rhov : 0.93s CPU 0.94s WALL ( 100 calls)
fftb : 8.74s CPU 8.70s WALL ( 29400 calls)
Low-level routines:
prefor : 0.13s CPU 0.14s WALL ( 401 calls)
nlfq : 3.98s CPU 3.99s WALL ( 100 calls)
nlsm1 : 2.36s CPU 2.38s WALL ( 301 calls)
nlsm2 : 3.95s CPU 3.96s WALL ( 100 calls)
fft : 4.00s CPU 4.01s WALL ( 1300 calls)
ffts : 0.19s CPU 0.20s WALL ( 200 calls)
fftw : 3.94s CPU 3.97s WALL ( 7200 calls)
betagx : 3.96s CPU 3.96s WALL ( 1 calls)
qradx : 1.69s CPU 1.69s WALL ( 1 calls)
nlinit : 6.20s CPU 6.22s WALL ( 1 calls)
prefor : 0.12s CPU 0.13s WALL ( 401 calls)
nlfq : 3.83s CPU 3.83s WALL ( 100 calls)
nlsm1 : 2.29s CPU 2.28s WALL ( 301 calls)
nlsm2 : 3.81s CPU 3.81s WALL ( 100 calls)
fft : 3.88s CPU 3.90s WALL ( 1300 calls)
ffts : 0.18s CPU 0.19s WALL ( 200 calls)
fftw : 3.78s CPU 3.80s WALL ( 7200 calls)
betagx : 3.84s CPU 3.84s WALL ( 1 calls)
qradx : 1.65s CPU 1.76s WALL ( 1 calls)
nlinit : 6.02s CPU 6.15s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 2.09s CPU 2.12s WALL ( 101 calls)
from_restart : 0.14s CPU 0.14s WALL ( 1 calls)
newnlinit : 1.94s CPU 1.95s WALL ( 101 calls)
from_restart : 0.13s CPU 0.13s WALL ( 1 calls)
strucf : 0.04s CPU 0.07s WALL ( 101 calls)
calbec : 0.27s CPU 0.28s WALL ( 101 calls)
calbec : 0.27s CPU 0.26s WALL ( 101 calls)
CP : 1m 5.76s CPU 1m 6.65s WALL
CP : 1m 2.54s CPU 1m 3.10s WALL
This run was terminated on: 11:59: 7 8Jan2016
This run was terminated on: 21:17: 6 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

38
test-suite/pw_atom/benchmark.out.SVN.inp=atom-lsda.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:59: 7
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:17: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -210,7 +210,7 @@
negative rho (up, down): 1.520E-03 1.698E-03
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.7 secs
total energy = -31.40464505 Ry
Harris-Foulkes estimate = -31.40462256 Ry
@ -266,30 +266,30 @@
Writing output data file pwscf.save
init_run : 0.55s CPU 0.58s WALL ( 1 calls)
electrons : 1.21s CPU 1.28s WALL ( 1 calls)
init_run : 0.55s CPU 0.65s WALL ( 1 calls)
electrons : 1.18s CPU 1.28s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.08s CPU 0.08s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 0.19s CPU 0.19s WALL ( 7 calls)
sum_band : 0.37s CPU 0.40s WALL ( 7 calls)
v_of_rho : 0.40s CPU 0.41s WALL ( 8 calls)
newd : 0.15s CPU 0.18s WALL ( 8 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 7 calls)
c_bands : 0.16s CPU 0.16s WALL ( 7 calls)
sum_band : 0.37s CPU 0.38s WALL ( 7 calls)
v_of_rho : 0.39s CPU 0.40s WALL ( 8 calls)
newd : 0.15s CPU 0.25s WALL ( 8 calls)
mix_rho : 0.09s CPU 0.09s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 30 calls)
regterg : 0.18s CPU 0.19s WALL ( 14 calls)
init_us_2 : 0.00s CPU 0.01s WALL ( 30 calls)
regterg : 0.16s CPU 0.16s WALL ( 14 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls)
addusdens : 0.19s CPU 0.22s WALL ( 7 calls)
addusdens : 0.20s CPU 0.21s WALL ( 7 calls)
Called by *egterg:
h_psi : 0.16s CPU 0.17s WALL ( 59 calls)
h_psi : 0.14s CPU 0.13s WALL ( 59 calls)
s_psi : 0.00s CPU 0.00s WALL ( 59 calls)
g_psi : 0.00s CPU 0.00s WALL ( 43 calls)
rdiaghg : 0.01s CPU 0.00s WALL ( 57 calls)
@ -298,18 +298,18 @@
add_vuspsi : 0.00s CPU 0.00s WALL ( 59 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 73 calls)
fft : 0.32s CPU 0.33s WALL ( 125 calls)
calbec : 0.00s CPU 0.01s WALL ( 73 calls)
fft : 0.32s CPU 0.32s WALL ( 125 calls)
ffts : 0.02s CPU 0.02s WALL ( 30 calls)
fftw : 0.14s CPU 0.14s WALL ( 300 calls)
fftw : 0.10s CPU 0.10s WALL ( 300 calls)
interpolate : 0.11s CPU 0.11s WALL ( 30 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 1.86s CPU 1.99s WALL
PWSCF : 1.82s CPU 2.08s WALL
This run was terminated on: 11:59: 9 8Jan2016
This run was terminated on: 21:17: 8 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

78
test-suite/pw_atom/benchmark.out.SVN.inp=atom-occ1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:59: 9
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:17: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -128,7 +128,7 @@
negative rho (up, down): 1.002E-08 3.339E-09
Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 5.0 secs
total cpu time spent up to now is 3.0 secs
per-process dynamical memory: 90.8 Mb
@ -138,7 +138,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 7.2 secs
total cpu time spent up to now is 5.1 secs
total energy = -85.44514751 Ry
Harris-Foulkes estimate = -85.36975490 Ry
@ -153,7 +153,7 @@
negative rho (up, down): 6.314E-03 2.690E-02
total cpu time spent up to now is 9.2 secs
total cpu time spent up to now is 7.1 secs
total energy = -85.53993243 Ry
Harris-Foulkes estimate = -85.44707287 Ry
@ -168,7 +168,7 @@
negative rho (up, down): 3.510E-03 2.054E-02
total cpu time spent up to now is 11.3 secs
total cpu time spent up to now is 9.1 secs
total energy = -85.54999876 Ry
Harris-Foulkes estimate = -85.54707574 Ry
@ -183,7 +183,7 @@
negative rho (up, down): 1.462E-03 1.576E-02
total cpu time spent up to now is 13.2 secs
total cpu time spent up to now is 11.1 secs
total energy = -85.55288921 Ry
Harris-Foulkes estimate = -85.55081710 Ry
@ -198,7 +198,7 @@
negative rho (up, down): 5.444E-04 1.108E-02
total cpu time spent up to now is 15.0 secs
total cpu time spent up to now is 13.2 secs
total energy = -85.55380239 Ry
Harris-Foulkes estimate = -85.55293394 Ry
@ -213,7 +213,7 @@
negative rho (up, down): 2.113E-04 7.478E-03
total cpu time spent up to now is 16.9 secs
total cpu time spent up to now is 15.3 secs
total energy = -85.55416758 Ry
Harris-Foulkes estimate = -85.55382438 Ry
@ -228,7 +228,7 @@
negative rho (up, down): 1.083E-04 5.931E-03
total cpu time spent up to now is 18.7 secs
total cpu time spent up to now is 17.5 secs
total energy = -85.55514805 Ry
Harris-Foulkes estimate = -85.55417346 Ry
@ -243,7 +243,7 @@
negative rho (up, down): 1.738E-05 3.885E-03
total cpu time spent up to now is 20.5 secs
total cpu time spent up to now is 19.6 secs
total energy = -85.55465918 Ry
Harris-Foulkes estimate = -85.55539117 Ry
@ -258,7 +258,7 @@
negative rho (up, down): 3.658E-06 2.464E-03
total cpu time spent up to now is 22.3 secs
total cpu time spent up to now is 21.6 secs
total energy = -85.55482301 Ry
Harris-Foulkes estimate = -85.55481357 Ry
@ -273,7 +273,7 @@
negative rho (up, down): 1.027E-06 1.635E-03
total cpu time spent up to now is 24.3 secs
total cpu time spent up to now is 23.7 secs
total energy = -85.55492667 Ry
Harris-Foulkes estimate = -85.55484707 Ry
@ -288,7 +288,7 @@
negative rho (up, down): 2.353E-07 1.076E-03
total cpu time spent up to now is 26.2 secs
total cpu time spent up to now is 25.7 secs
total energy = -85.55497947 Ry
Harris-Foulkes estimate = -85.55492695 Ry
@ -303,7 +303,7 @@
negative rho (up, down): 2.666E-08 6.946E-04
total cpu time spent up to now is 28.1 secs
total cpu time spent up to now is 27.7 secs
total energy = -85.55500482 Ry
Harris-Foulkes estimate = -85.55498089 Ry
@ -318,7 +318,7 @@
negative rho (up, down): 0.000E+00 4.568E-04
total cpu time spent up to now is 30.2 secs
total cpu time spent up to now is 29.8 secs
total energy = -85.55501341 Ry
Harris-Foulkes estimate = -85.55500491 Ry
@ -333,7 +333,7 @@
negative rho (up, down): 0.000E+00 2.910E-04
total cpu time spent up to now is 32.3 secs
total cpu time spent up to now is 31.8 secs
total energy = -85.55502736 Ry
Harris-Foulkes estimate = -85.55501348 Ry
@ -348,7 +348,7 @@
negative rho (up, down): 0.000E+00 1.804E-04
total cpu time spent up to now is 34.6 secs
total cpu time spent up to now is 33.8 secs
total energy = -85.55503246 Ry
Harris-Foulkes estimate = -85.55502744 Ry
@ -366,7 +366,7 @@
Magnetic moment per site:
atom: 1 charge: 9.8929 magn: 1.9046 constr: 0.0000
total cpu time spent up to now is 36.7 secs
total cpu time spent up to now is 35.8 secs
End of self-consistent calculation
@ -402,50 +402,50 @@
Writing output data file pwscf.save
init_run : 2.47s CPU 4.87s WALL ( 1 calls)
electrons : 26.81s CPU 31.78s WALL ( 1 calls)
init_run : 2.53s CPU 2.89s WALL ( 1 calls)
electrons : 26.79s CPU 32.89s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 1.05s CPU 1.31s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 1.03s CPU 1.07s WALL ( 1 calls)
Called by electrons:
c_bands : 1.27s CPU 1.31s WALL ( 16 calls)
sum_band : 7.05s CPU 9.38s WALL ( 16 calls)
v_of_rho : 14.80s CPU 15.63s WALL ( 17 calls)
newd : 3.24s CPU 7.23s WALL ( 17 calls)
mix_rho : 0.94s CPU 0.97s WALL ( 16 calls)
c_bands : 1.25s CPU 1.28s WALL ( 16 calls)
sum_band : 7.07s CPU 9.97s WALL ( 16 calls)
v_of_rho : 14.75s CPU 15.10s WALL ( 17 calls)
newd : 3.31s CPU 6.35s WALL ( 17 calls)
mix_rho : 0.93s CPU 0.93s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 68 calls)
regterg : 1.19s CPU 1.23s WALL ( 32 calls)
regterg : 1.17s CPU 1.18s WALL ( 32 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 32 calls)
addusdens : 5.48s CPU 7.74s WALL ( 16 calls)
addusdens : 5.50s CPU 8.39s WALL ( 16 calls)
Called by *egterg:
h_psi : 1.08s CPU 1.12s WALL ( 111 calls)
h_psi : 1.07s CPU 1.08s WALL ( 111 calls)
s_psi : 0.03s CPU 0.03s WALL ( 113 calls)
g_psi : 0.00s CPU 0.01s WALL ( 77 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 109 calls)
g_psi : 0.01s CPU 0.01s WALL ( 77 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 109 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.03s WALL ( 111 calls)
General routines
calbec : 0.06s CPU 0.05s WALL ( 145 calls)
fft : 5.70s CPU 5.93s WALL ( 517 calls)
ffts : 0.10s CPU 0.11s WALL ( 66 calls)
fftw : 0.69s CPU 0.70s WALL ( 692 calls)
interpolate : 0.92s CPU 0.96s WALL ( 66 calls)
calbec : 0.05s CPU 0.05s WALL ( 145 calls)
fft : 5.65s CPU 5.65s WALL ( 517 calls)
ffts : 0.11s CPU 0.11s WALL ( 66 calls)
fftw : 0.67s CPU 0.68s WALL ( 692 calls)
interpolate : 0.93s CPU 0.93s WALL ( 66 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 29.38s CPU 36.80s WALL
PWSCF : 29.41s CPU 35.96s WALL
This run was terminated on: 11:59:46 8Jan2016
This run was terminated on: 21:17:44 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

58
test-suite/pw_atom/benchmark.out.SVN.inp=atom-occ2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 11:59:46
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:17:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -128,7 +128,7 @@
negative rho (up, down): 1.002E-08 3.339E-09
Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 90.8 Mb
@ -138,7 +138,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 4.8 secs
total cpu time spent up to now is 5.4 secs
total energy = -85.39265606 Ry
Harris-Foulkes estimate = -85.49512669 Ry
@ -153,7 +153,7 @@
negative rho (up, down): 1.007E-04 1.158E-05
total cpu time spent up to now is 6.9 secs
total cpu time spent up to now is 7.7 secs
total energy = -85.43919414 Ry
Harris-Foulkes estimate = -85.43008060 Ry
@ -168,7 +168,7 @@
negative rho (up, down): 1.353E-03 3.501E-04
total cpu time spent up to now is 8.9 secs
total cpu time spent up to now is 10.0 secs
total energy = -85.47137600 Ry
Harris-Foulkes estimate = -85.45283367 Ry
@ -183,7 +183,7 @@
negative rho (up, down): 1.786E-03 5.670E-04
total cpu time spent up to now is 11.0 secs
total cpu time spent up to now is 12.3 secs
total energy = -85.47337116 Ry
Harris-Foulkes estimate = -85.47195527 Ry
@ -198,7 +198,7 @@
negative rho (up, down): 8.743E-04 2.815E-04
total cpu time spent up to now is 12.9 secs
total cpu time spent up to now is 14.6 secs
total energy = -85.47411887 Ry
Harris-Foulkes estimate = -85.47352975 Ry
@ -213,7 +213,7 @@
negative rho (up, down): 3.849E-04 1.686E-04
total cpu time spent up to now is 14.9 secs
total cpu time spent up to now is 16.9 secs
total energy = -85.47442461 Ry
Harris-Foulkes estimate = -85.47412705 Ry
@ -228,7 +228,7 @@
negative rho (up, down): 1.621E-04 4.680E-05
total cpu time spent up to now is 16.9 secs
total cpu time spent up to now is 19.3 secs
total energy = -85.47459650 Ry
Harris-Foulkes estimate = -85.47442733 Ry
@ -243,7 +243,7 @@
negative rho (up, down): 6.095E-05 1.383E-05
total cpu time spent up to now is 18.8 secs
total cpu time spent up to now is 21.5 secs
total energy = -85.47471154 Ry
Harris-Foulkes estimate = -85.47459758 Ry
@ -258,7 +258,7 @@
negative rho (up, down): 1.916E-05 3.318E-06
total cpu time spent up to now is 20.8 secs
total cpu time spent up to now is 23.6 secs
total energy = -85.47477574 Ry
Harris-Foulkes estimate = -85.47471170 Ry
@ -274,7 +274,7 @@
Magnetic moment per site:
atom: 1 charge: 9.8800 magn: 2.0136 constr: 0.0000
total cpu time spent up to now is 22.6 secs
total cpu time spent up to now is 25.7 secs
End of self-consistent calculation
@ -310,31 +310,31 @@
Writing output data file pwscf.save
init_run : 2.49s CPU 2.66s WALL ( 1 calls)
electrons : 17.82s CPU 19.91s WALL ( 1 calls)
init_run : 2.53s CPU 2.98s WALL ( 1 calls)
electrons : 17.93s CPU 22.70s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 1.01s CPU 1.03s WALL ( 1 calls)
potinit : 1.05s CPU 1.18s WALL ( 1 calls)
Called by electrons:
c_bands : 0.71s CPU 0.71s WALL ( 10 calls)
sum_band : 4.39s CPU 5.51s WALL ( 10 calls)
v_of_rho : 10.77s CPU 10.86s WALL ( 11 calls)
newd : 2.11s CPU 3.15s WALL ( 11 calls)
mix_rho : 0.56s CPU 0.56s WALL ( 10 calls)
c_bands : 0.63s CPU 0.70s WALL ( 10 calls)
sum_band : 4.40s CPU 6.28s WALL ( 10 calls)
v_of_rho : 10.96s CPU 11.76s WALL ( 11 calls)
newd : 2.16s CPU 4.44s WALL ( 11 calls)
mix_rho : 0.53s CPU 0.56s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 44 calls)
regterg : 0.66s CPU 0.66s WALL ( 20 calls)
regterg : 0.59s CPU 0.62s WALL ( 20 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
addusdens : 3.39s CPU 4.51s WALL ( 10 calls)
addusdens : 3.44s CPU 5.27s WALL ( 10 calls)
Called by *egterg:
h_psi : 0.63s CPU 0.63s WALL ( 66 calls)
s_psi : 0.01s CPU 0.01s WALL ( 68 calls)
h_psi : 0.55s CPU 0.58s WALL ( 66 calls)
s_psi : 0.02s CPU 0.01s WALL ( 68 calls)
g_psi : 0.00s CPU 0.00s WALL ( 44 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 64 calls)
@ -343,17 +343,17 @@
General routines
calbec : 0.03s CPU 0.03s WALL ( 88 calls)
fft : 3.60s CPU 3.61s WALL ( 331 calls)
fft : 3.59s CPU 3.82s WALL ( 331 calls)
ffts : 0.07s CPU 0.07s WALL ( 42 calls)
fftw : 0.38s CPU 0.38s WALL ( 382 calls)
interpolate : 0.59s CPU 0.58s WALL ( 42 calls)
fftw : 0.37s CPU 0.39s WALL ( 382 calls)
interpolate : 0.60s CPU 0.63s WALL ( 42 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 20.41s CPU 22.72s WALL
PWSCF : 20.57s CPU 25.81s WALL
This run was terminated on: 12: 0: 8 8Jan2016
This run was terminated on: 21:18:10 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

36
test-suite/pw_atom/benchmark.out.SVN.inp=atom-pbe.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 0: 8
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:18:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -113,7 +113,7 @@
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 15.7 Mb
per-process dynamical memory: 14.9 Mb
Self-consistent Calculation
@ -141,7 +141,7 @@
negative rho (up, down): 1.238E-04 0.000E+00
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 0.9 secs
total energy = -31.37478810 Ry
Harris-Foulkes estimate = -31.37475011 Ry
@ -235,28 +235,28 @@
Writing output data file pwscf.save
init_run : 0.54s CPU 0.55s WALL ( 1 calls)
electrons : 1.05s CPU 1.06s WALL ( 1 calls)
init_run : 0.53s CPU 0.54s WALL ( 1 calls)
electrons : 1.06s CPU 1.08s WALL ( 1 calls)
stress : 0.19s CPU 0.19s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.10s CPU 0.11s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.00s WALL ( 1 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 0.10s CPU 0.10s WALL ( 8 calls)
sum_band : 0.23s CPU 0.24s WALL ( 8 calls)
c_bands : 0.10s CPU 0.11s WALL ( 8 calls)
sum_band : 0.24s CPU 0.24s WALL ( 8 calls)
v_of_rho : 0.62s CPU 0.63s WALL ( 8 calls)
newd : 0.11s CPU 0.12s WALL ( 8 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 8 calls)
newd : 0.12s CPU 0.12s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls)
regterg : 0.09s CPU 0.09s WALL ( 8 calls)
regterg : 0.10s CPU 0.10s WALL ( 8 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
addusdens : 0.14s CPU 0.14s WALL ( 8 calls)
addusdens : 0.14s CPU 0.15s WALL ( 8 calls)
Called by *egterg:
h_psi : 0.08s CPU 0.08s WALL ( 36 calls)
@ -269,17 +269,17 @@
General routines
calbec : 0.00s CPU 0.00s WALL ( 45 calls)
fft : 0.33s CPU 0.34s WALL ( 133 calls)
ffts : 0.00s CPU 0.01s WALL ( 16 calls)
fftw : 0.06s CPU 0.06s WALL ( 172 calls)
fft : 0.35s CPU 0.34s WALL ( 133 calls)
ffts : 0.01s CPU 0.01s WALL ( 16 calls)
fftw : 0.07s CPU 0.07s WALL ( 172 calls)
interpolate : 0.05s CPU 0.06s WALL ( 16 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 1.88s CPU 1.92s WALL
PWSCF : 1.88s CPU 1.95s WALL
This run was terminated on: 12: 0:10 8Jan2016
This run was terminated on: 21:18:12 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

56
test-suite/pw_atom/benchmark.out.SVN.inp=atom-sigmapbe.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 0:10
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:18:12
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -150,7 +150,7 @@
negative rho (up, down): 4.974E-03 7.832E-03
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 1.4 secs
total energy = -31.48680846 Ry
Harris-Foulkes estimate = -31.42284589 Ry
@ -165,7 +165,7 @@
negative rho (up, down): 3.739E-03 5.476E-03
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.7 secs
total energy = -31.49065417 Ry
Harris-Foulkes estimate = -31.49010164 Ry
@ -180,7 +180,7 @@
negative rho (up, down): 2.880E-03 3.630E-03
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 2.0 secs
total energy = -31.49116619 Ry
Harris-Foulkes estimate = -31.49076335 Ry
@ -195,7 +195,7 @@
negative rho (up, down): 2.078E-03 2.335E-03
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 2.4 secs
total energy = -31.49103354 Ry
Harris-Foulkes estimate = -31.49118900 Ry
@ -210,7 +210,7 @@
negative rho (up, down): 1.387E-03 1.571E-03
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.7 secs
total energy = -31.49102618 Ry
Harris-Foulkes estimate = -31.49103846 Ry
@ -225,7 +225,7 @@
negative rho (up, down): 9.256E-04 1.044E-03
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 3.0 secs
total energy = -31.49107335 Ry
Harris-Foulkes estimate = -31.49102707 Ry
@ -240,7 +240,7 @@
negative rho (up, down): 5.988E-04 6.754E-04
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 3.3 secs
total energy = -31.49103020 Ry
Harris-Foulkes estimate = -31.49107377 Ry
@ -255,7 +255,7 @@
negative rho (up, down): 3.796E-04 4.306E-04
total cpu time spent up to now is 3.9 secs
total cpu time spent up to now is 3.7 secs
total energy = -31.49100971 Ry
Harris-Foulkes estimate = -31.49103029 Ry
@ -270,7 +270,7 @@
negative rho (up, down): 2.373E-04 2.731E-04
total cpu time spent up to now is 4.2 secs
total cpu time spent up to now is 4.0 secs
total energy = -31.49100424 Ry
Harris-Foulkes estimate = -31.49100980 Ry
@ -288,7 +288,7 @@
Magnetic moment per site:
atom: 1 charge: 5.9921 magn: 1.9992 constr: 0.0000
total cpu time spent up to now is 4.6 secs
total cpu time spent up to now is 4.3 secs
End of self-consistent calculation
@ -335,32 +335,32 @@
Writing output data file pwscf.save
init_run : 0.75s CPU 0.76s WALL ( 1 calls)
electrons : 3.72s CPU 3.75s WALL ( 1 calls)
init_run : 0.70s CPU 0.73s WALL ( 1 calls)
electrons : 3.57s CPU 3.59s WALL ( 1 calls)
stress : 0.26s CPU 0.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.25s CPU 0.26s WALL ( 1 calls)
potinit : 0.23s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 0.30s CPU 0.31s WALL ( 11 calls)
sum_band : 0.61s CPU 0.62s WALL ( 11 calls)
v_of_rho : 2.52s CPU 2.53s WALL ( 12 calls)
c_bands : 0.28s CPU 0.28s WALL ( 11 calls)
sum_band : 0.58s CPU 0.59s WALL ( 11 calls)
v_of_rho : 2.43s CPU 2.44s WALL ( 12 calls)
newd : 0.23s CPU 0.24s WALL ( 12 calls)
mix_rho : 0.18s CPU 0.18s WALL ( 11 calls)
mix_rho : 0.17s CPU 0.17s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 48 calls)
regterg : 0.29s CPU 0.29s WALL ( 22 calls)
regterg : 0.27s CPU 0.27s WALL ( 22 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls)
addusdens : 0.33s CPU 0.33s WALL ( 11 calls)
addusdens : 0.31s CPU 0.32s WALL ( 11 calls)
Called by *egterg:
h_psi : 0.25s CPU 0.25s WALL ( 89 calls)
s_psi : 0.00s CPU 0.00s WALL ( 89 calls)
h_psi : 0.23s CPU 0.23s WALL ( 89 calls)
s_psi : 0.01s CPU 0.00s WALL ( 89 calls)
g_psi : 0.00s CPU 0.00s WALL ( 65 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 87 calls)
@ -369,17 +369,17 @@
General routines
calbec : 0.01s CPU 0.01s WALL ( 113 calls)
fft : 1.01s CPU 1.02s WALL ( 371 calls)
ffts : 0.02s CPU 0.02s WALL ( 46 calls)
fftw : 0.21s CPU 0.20s WALL ( 474 calls)
interpolate : 0.17s CPU 0.17s WALL ( 46 calls)
fft : 0.94s CPU 0.94s WALL ( 371 calls)
ffts : 0.03s CPU 0.03s WALL ( 46 calls)
fftw : 0.20s CPU 0.19s WALL ( 474 calls)
interpolate : 0.16s CPU 0.16s WALL ( 46 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 4.83s CPU 4.91s WALL
PWSCF : 4.62s CPU 4.68s WALL
This run was terminated on: 12: 0:15 8Jan2016
This run was terminated on: 21:18:17 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

28
test-suite/pw_atom/benchmark.out.SVN.inp=atom.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 0:15
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:18:17
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -190,18 +190,18 @@
Writing output data file pwscf.save
init_run : 0.46s CPU 0.47s WALL ( 1 calls)
electrons : 0.37s CPU 0.37s WALL ( 1 calls)
init_run : 0.47s CPU 0.48s WALL ( 1 calls)
electrons : 0.36s CPU 0.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.07s CPU 0.07s WALL ( 5 calls)
c_bands : 0.06s CPU 0.06s WALL ( 5 calls)
sum_band : 0.15s CPU 0.15s WALL ( 5 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
newd : 0.07s CPU 0.07s WALL ( 5 calls)
newd : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
Called by c_bands:
@ -210,10 +210,10 @@
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls)
addusdens : 0.09s CPU 0.09s WALL ( 5 calls)
addusdens : 0.09s CPU 0.10s WALL ( 5 calls)
Called by *egterg:
h_psi : 0.06s CPU 0.06s WALL ( 26 calls)
h_psi : 0.05s CPU 0.05s WALL ( 26 calls)
s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
@ -224,16 +224,16 @@
General routines
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.11s CPU 0.11s WALL ( 44 calls)
ffts : 0.00s CPU 0.01s WALL ( 10 calls)
fftw : 0.05s CPU 0.05s WALL ( 111 calls)
interpolate : 0.03s CPU 0.04s WALL ( 10 calls)
ffts : 0.01s CPU 0.01s WALL ( 10 calls)
fftw : 0.04s CPU 0.04s WALL ( 111 calls)
interpolate : 0.04s CPU 0.03s WALL ( 10 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.91s CPU 0.96s WALL
PWSCF : 0.92s CPU 0.96s WALL
This run was terminated on: 12: 0:16 8Jan2016
This run was terminated on: 21:18:18 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

48
test-suite/pw_b3lyp/benchmark.out.SVN.inp=b3lyp-O.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 0:16
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:18:18
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -119,7 +119,7 @@ EXX: grid of k+q points same as grid of k-points
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 77.3 Mb
per-process dynamical memory: 77.4 Mb
Self-consistent Calculation
@ -146,7 +146,7 @@ EXX: grid of k+q points same as grid of k-points
Magnetic moment per site:
atom: 1 charge: 5.9980 magn: 1.9998 constr: 0.0000
total cpu time spent up to now is 5.1 secs
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
@ -170,7 +170,7 @@ EXX: grid of k+q points same as grid of k-points
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.2 secs
total cpu time spent up to now is 6.1 secs
per-process dynamical memory: 79.9 Mb
@ -186,7 +186,7 @@ EXX: grid of k+q points same as grid of k-points
Davidson diagonalization with overlap
ethr = 9.72E-06, avg # of iterations = 1.0
total cpu time spent up to now is 8.5 secs
total cpu time spent up to now is 8.4 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -195,7 +195,7 @@ EXX: grid of k+q points same as grid of k-points
Magnetic moment per site:
atom: 1 charge: 5.9983 magn: 1.9999 constr: 0.0000
total cpu time spent up to now is 10.2 secs
total cpu time spent up to now is 10.0 secs
End of self-consistent calculation
@ -233,39 +233,39 @@ EXX: grid of k+q points same as grid of k-points
Writing output data file pwscf.save
init_run : 1.23s CPU 1.25s WALL ( 1 calls)
electrons : 7.57s CPU 7.82s WALL ( 2 calls)
init_run : 1.25s CPU 1.32s WALL ( 1 calls)
electrons : 7.54s CPU 7.66s WALL ( 2 calls)
forces : 0.05s CPU 0.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
potinit : 0.94s CPU 0.95s WALL ( 1 calls)
wfcinit : 0.08s CPU 0.08s WALL ( 1 calls)
potinit : 0.95s CPU 1.00s WALL ( 1 calls)
Called by electrons:
c_bands : 2.19s CPU 2.21s WALL ( 6 calls)
sum_band : 0.53s CPU 0.55s WALL ( 6 calls)
v_of_rho : 6.44s CPU 6.62s WALL ( 7 calls)
mix_rho : 0.13s CPU 0.16s WALL ( 6 calls)
c_bands : 2.17s CPU 2.18s WALL ( 6 calls)
sum_band : 0.54s CPU 0.54s WALL ( 6 calls)
v_of_rho : 6.41s CPU 6.50s WALL ( 7 calls)
mix_rho : 0.14s CPU 0.18s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 34 calls)
regterg : 2.18s CPU 2.20s WALL ( 12 calls)
regterg : 2.17s CPU 2.17s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.16s CPU 2.18s WALL ( 32 calls)
h_psi : 2.16s CPU 2.16s WALL ( 32 calls)
g_psi : 0.01s CPU 0.01s WALL ( 18 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 32 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 46 calls)
fft : 1.54s CPU 1.58s WALL ( 142 calls)
fftw : 1.02s CPU 1.04s WALL ( 150 calls)
fftc : 0.75s CPU 0.77s WALL ( 222 calls)
fft : 1.54s CPU 1.54s WALL ( 142 calls)
fftw : 0.99s CPU 1.01s WALL ( 150 calls)
fftc : 0.74s CPU 0.75s WALL ( 222 calls)
fftcw : 0.28s CPU 0.28s WALL ( 113 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
@ -273,13 +273,13 @@ EXX: grid of k+q points same as grid of k-points
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.06s CPU 0.06s WALL ( 2 calls)
vexx : 1.17s CPU 1.17s WALL ( 16 calls)
exxenergy : 0.23s CPU 0.23s WALL ( 3 calls)
vexx : 1.15s CPU 1.15s WALL ( 16 calls)
exxenergy : 0.22s CPU 0.22s WALL ( 3 calls)
PWSCF : 10.14s CPU 10.47s WALL
PWSCF : 10.13s CPU 10.36s WALL
This run was terminated on: 12: 0:27 8Jan2016
This run was terminated on: 21:18:29 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

146
test-suite/pw_b3lyp/benchmark.out.SVN.inp=b3lyp-h2o.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 0:27
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:18:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -122,7 +122,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 4.488E-03 0.000E+00
Starting wfc are 6 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 45.5 Mb
@ -134,7 +134,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 1.186E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.1 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -142,7 +142,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 5.391E-04 0.000E+00
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.7 secs
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -150,7 +150,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 6.818E-05 0.000E+00
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 2.2 secs
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -158,7 +158,7 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 1.310E-08 0.000E+00
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.6 secs
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -166,13 +166,13 @@ EXX: grid of k+q points same as grid of k-points
negative rho (up, down): 1.383E-07 0.000E+00
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 3.1 secs
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.39E-07, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
@ -186,9 +186,9 @@ EXX: grid of k+q points same as grid of k-points
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 4.2 secs
total cpu time spent up to now is 4.0 secs
per-process dynamical memory: 54.1 Mb
per-process dynamical memory: 54.2 Mb
Self-consistent Calculation
@ -196,25 +196,25 @@ EXX: grid of k+q points same as grid of k-points
Davidson diagonalization with overlap
ethr = 6.39E-07, avg # of iterations = 4.0
total cpu time spent up to now is 5.1 secs
total cpu time spent up to now is 5.0 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-06, avg # of iterations = 2.0
total cpu time spent up to now is 5.9 secs
total cpu time spent up to now is 5.7 secs
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.75E-07, avg # of iterations = 2.0
total cpu time spent up to now is 6.6 secs
total cpu time spent up to now is 6.4 secs
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.65E-07, avg # of iterations = 2.0
total cpu time spent up to now is 7.3 secs
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
@ -234,7 +234,7 @@ EXX: grid of k+q points same as grid of k-points
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 7.4 secs
total cpu time spent up to now is 7.3 secs
per-process dynamical memory: 52.9 Mb
@ -244,13 +244,13 @@ EXX: grid of k+q points same as grid of k-points
Davidson diagonalization with overlap
ethr = 1.65E-07, avg # of iterations = 2.0
total cpu time spent up to now is 8.2 secs
total cpu time spent up to now is 8.0 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.0 secs
total cpu time spent up to now is 8.7 secs
End of self-consistent calculation
@ -303,9 +303,9 @@ H -0.221322385 1.811230348 0.000198242
negative rho (up, down): 1.876E-03 0.000E+00
total cpu time spent up to now is 9.7 secs
total cpu time spent up to now is 9.5 secs
per-process dynamical memory: 54.1 Mb
per-process dynamical memory: 54.2 Mb
Self-consistent Calculation
@ -315,7 +315,7 @@ H -0.221322385 1.811230348 0.000198242
negative rho (up, down): 2.780E-04 0.000E+00
total cpu time spent up to now is 10.7 secs
total cpu time spent up to now is 10.5 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -323,7 +323,7 @@ H -0.221322385 1.811230348 0.000198242
negative rho (up, down): 1.277E-04 0.000E+00
total cpu time spent up to now is 11.5 secs
total cpu time spent up to now is 11.3 secs
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -331,13 +331,13 @@ H -0.221322385 1.811230348 0.000198242
negative rho (up, down): 3.561E-06 0.000E+00
total cpu time spent up to now is 12.3 secs
total cpu time spent up to now is 12.1 secs
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.0 secs
total cpu time spent up to now is 12.8 secs
End of self-consistent calculation
@ -357,7 +357,7 @@ H -0.221322385 1.811230348 0.000198242
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 13.2 secs
total cpu time spent up to now is 12.9 secs
per-process dynamical memory: 52.9 Mb
@ -367,25 +367,25 @@ H -0.221322385 1.811230348 0.000198242
Davidson diagonalization with overlap
ethr = 2.01E-08, avg # of iterations = 4.0
total cpu time spent up to now is 14.1 secs
total cpu time spent up to now is 13.9 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.08E-07, avg # of iterations = 2.0
total cpu time spent up to now is 14.9 secs
total cpu time spent up to now is 14.6 secs
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.6 secs
total cpu time spent up to now is 15.4 secs
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.3 secs
total cpu time spent up to now is 16.1 secs
End of self-consistent calculation
@ -405,7 +405,7 @@ H -0.221322385 1.811230348 0.000198242
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 16.5 secs
total cpu time spent up to now is 16.2 secs
per-process dynamical memory: 52.9 Mb
@ -415,7 +415,7 @@ H -0.221322385 1.811230348 0.000198242
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.2 secs
total cpu time spent up to now is 17.0 secs
End of self-consistent calculation
@ -469,9 +469,9 @@ H -0.221480490 1.819915756 0.000198613
negative rho (up, down): 4.995E-04 0.000E+00
total cpu time spent up to now is 18.0 secs
total cpu time spent up to now is 17.7 secs
per-process dynamical memory: 54.1 Mb
per-process dynamical memory: 54.2 Mb
Self-consistent Calculation
@ -481,7 +481,7 @@ H -0.221480490 1.819915756 0.000198613
negative rho (up, down): 6.902E-05 0.000E+00
total cpu time spent up to now is 18.9 secs
total cpu time spent up to now is 18.7 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -489,7 +489,7 @@ H -0.221480490 1.819915756 0.000198613
negative rho (up, down): 3.101E-05 0.000E+00
total cpu time spent up to now is 19.7 secs
total cpu time spent up to now is 19.5 secs
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -497,13 +497,13 @@ H -0.221480490 1.819915756 0.000198613
negative rho (up, down): 1.027E-06 0.000E+00
total cpu time spent up to now is 20.5 secs
total cpu time spent up to now is 20.2 secs
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.2 secs
total cpu time spent up to now is 20.9 secs
End of self-consistent calculation
@ -523,7 +523,7 @@ H -0.221480490 1.819915756 0.000198613
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 21.3 secs
total cpu time spent up to now is 21.1 secs
per-process dynamical memory: 52.9 Mb
@ -533,25 +533,25 @@ H -0.221480490 1.819915756 0.000198613
Davidson diagonalization with overlap
ethr = 7.56E-09, avg # of iterations = 4.0
total cpu time spent up to now is 22.3 secs
total cpu time spent up to now is 22.0 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 2.0
total cpu time spent up to now is 23.0 secs
total cpu time spent up to now is 22.8 secs
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.96E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.8 secs
total cpu time spent up to now is 23.5 secs
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.5 secs
total cpu time spent up to now is 24.2 secs
End of self-consistent calculation
@ -571,7 +571,7 @@ H -0.221480490 1.819915756 0.000198613
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 24.7 secs
total cpu time spent up to now is 24.4 secs
per-process dynamical memory: 52.9 Mb
@ -581,13 +581,13 @@ H -0.221480490 1.819915756 0.000198613
Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 25.4 secs
total cpu time spent up to now is 25.1 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.76E-10, avg # of iterations = 2.0
total cpu time spent up to now is 26.2 secs
total cpu time spent up to now is 25.8 secs
End of self-consistent calculation
@ -641,9 +641,9 @@ H -0.220664363 1.819214452 0.000198359
negative rho (up, down): 3.286E-06 0.000E+00
total cpu time spent up to now is 26.8 secs
total cpu time spent up to now is 26.5 secs
per-process dynamical memory: 54.1 Mb
per-process dynamical memory: 54.2 Mb
Self-consistent Calculation
@ -659,7 +659,7 @@ H -0.220664363 1.819214452 0.000198359
negative rho (up, down): 2.777E-07 0.000E+00
total cpu time spent up to now is 28.0 secs
total cpu time spent up to now is 27.6 secs
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -667,13 +667,13 @@ H -0.220664363 1.819214452 0.000198359
negative rho (up, down): 8.069E-08 0.000E+00
total cpu time spent up to now is 28.8 secs
total cpu time spent up to now is 28.4 secs
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.24E-10, avg # of iterations = 2.0
total cpu time spent up to now is 29.5 secs
total cpu time spent up to now is 29.1 secs
End of self-consistent calculation
@ -693,7 +693,7 @@ H -0.220664363 1.819214452 0.000198359
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 29.6 secs
total cpu time spent up to now is 29.3 secs
per-process dynamical memory: 52.9 Mb
@ -709,7 +709,7 @@ H -0.220664363 1.819214452 0.000198359
Davidson diagonalization with overlap
ethr = 2.49E-11, avg # of iterations = 2.0
total cpu time spent up to now is 30.7 secs
total cpu time spent up to now is 30.4 secs
End of self-consistent calculation
@ -755,29 +755,29 @@ End final coordinates
Writing output data file pwscf.save
init_run : 0.58s CPU 0.65s WALL ( 1 calls)
electrons : 26.62s CPU 26.82s WALL ( 11 calls)
update_pot : 1.27s CPU 1.30s WALL ( 3 calls)
forces : 0.33s CPU 0.33s WALL ( 4 calls)
init_run : 0.55s CPU 0.59s WALL ( 1 calls)
electrons : 26.21s CPU 26.47s WALL ( 11 calls)
update_pot : 1.26s CPU 1.32s WALL ( 3 calls)
forces : 0.32s CPU 0.32s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.43s CPU 0.47s WALL ( 1 calls)
potinit : 0.40s CPU 0.42s WALL ( 1 calls)
Called by electrons:
c_bands : 13.35s CPU 13.40s WALL ( 37 calls)
sum_band : 1.71s CPU 1.71s WALL ( 37 calls)
v_of_rho : 12.32s CPU 12.44s WALL ( 40 calls)
mix_rho : 0.61s CPU 0.66s WALL ( 37 calls)
c_bands : 13.14s CPU 13.21s WALL ( 37 calls)
sum_band : 1.64s CPU 1.65s WALL ( 37 calls)
v_of_rho : 12.17s CPU 12.36s WALL ( 40 calls)
mix_rho : 0.60s CPU 0.65s WALL ( 37 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 96 calls)
regterg : 13.32s CPU 13.37s WALL ( 37 calls)
init_us_2 : 0.04s CPU 0.06s WALL ( 96 calls)
regterg : 13.12s CPU 13.18s WALL ( 37 calls)
Called by sum_band:
Called by *egterg:
h_psi : 13.01s CPU 13.03s WALL ( 127 calls)
h_psi : 12.80s CPU 12.83s WALL ( 127 calls)
g_psi : 0.04s CPU 0.04s WALL ( 89 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 114 calls)
@ -785,24 +785,24 @@ End final coordinates
add_vuspsi : 0.01s CPU 0.01s WALL ( 127 calls)
General routines
calbec : 0.01s CPU 0.02s WALL ( 164 calls)
fft : 4.82s CPU 4.83s WALL ( 441 calls)
fftw : 3.86s CPU 3.86s WALL ( 560 calls)
fftc : 5.99s CPU 6.00s WALL ( 1760 calls)
fftcw : 1.62s CPU 1.64s WALL ( 665 calls)
calbec : 0.02s CPU 0.01s WALL ( 164 calls)
fft : 4.75s CPU 4.76s WALL ( 441 calls)
fftw : 3.78s CPU 3.79s WALL ( 560 calls)
fftc : 5.96s CPU 5.95s WALL ( 1760 calls)
fftcw : 1.66s CPU 1.64s WALL ( 665 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.13s CPU 0.13s WALL ( 11 calls)
vexx : 8.99s CPU 9.02s WALL ( 107 calls)
exxenergy : 1.15s CPU 1.15s WALL ( 21 calls)
exxinit : 0.12s CPU 0.13s WALL ( 11 calls)
vexx : 8.91s CPU 8.94s WALL ( 107 calls)
exxenergy : 1.16s CPU 1.17s WALL ( 21 calls)
PWSCF : 30.62s CPU 31.01s WALL
PWSCF : 30.13s CPU 30.67s WALL
This run was terminated on: 12: 0:58 8Jan2016
This run was terminated on: 21:18:59 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

30
test-suite/pw_berry/benchmark.out.SVN.inp=berry-1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1: 1
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19: 3
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -162,7 +162,7 @@
ethr = 2.27E-09, avg # of iterations = 11.3
total cpu time spent up to now is 7.2 secs
total cpu time spent up to now is 7.3 secs
End of band structure calculation
@ -386,17 +386,17 @@
Writing output data file pwscf.save
init_run : 1.19s CPU 1.22s WALL ( 1 calls)
electrons : 6.44s CPU 6.46s WALL ( 1 calls)
init_run : 1.19s CPU 1.30s WALL ( 1 calls)
electrons : 6.43s CPU 6.46s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 5.83s CPU 5.84s WALL ( 1 calls)
c_bands : 5.82s CPU 5.86s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.07s CPU 0.09s WALL ( 1 calls)
newd : 0.07s CPU 0.17s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 57 calls)
@ -405,27 +405,27 @@
Called by sum_band:
Called by *egterg:
h_psi : 3.01s CPU 3.02s WALL ( 279 calls)
s_psi : 0.41s CPU 0.43s WALL ( 279 calls)
g_psi : 0.05s CPU 0.04s WALL ( 237 calls)
cdiaghg : 0.54s CPU 0.55s WALL ( 258 calls)
h_psi : 3.02s CPU 3.02s WALL ( 279 calls)
s_psi : 0.43s CPU 0.43s WALL ( 279 calls)
g_psi : 0.03s CPU 0.04s WALL ( 237 calls)
cdiaghg : 0.55s CPU 0.55s WALL ( 258 calls)
Called by h_psi:
add_vuspsi : 0.44s CPU 0.43s WALL ( 279 calls)
add_vuspsi : 0.43s CPU 0.43s WALL ( 279 calls)
General routines
calbec : 0.55s CPU 0.55s WALL ( 315 calls)
fft : 0.01s CPU 0.01s WALL ( 5 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 1.78s CPU 1.82s WALL ( 9538 calls)
fftw : 1.81s CPU 1.82s WALL ( 9538 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.00s CPU 0.00s WALL ( 57 calls)
PWSCF : 7.82s CPU 7.90s WALL
PWSCF : 7.80s CPU 7.96s WALL
This run was terminated on: 12: 1: 9 8Jan2016
This run was terminated on: 21:19:11 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

32
test-suite/pw_berry/benchmark.out.SVN.inp=berry-2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1: 9
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -163,7 +163,7 @@
ethr = 2.27E-09, avg # of iterations = 29.3
total cpu time spent up to now is 10.1 secs
total cpu time spent up to now is 10.2 secs
End of band structure calculation
@ -387,46 +387,46 @@
Writing output data file pwscf.save
init_run : 1.21s CPU 1.24s WALL ( 1 calls)
electrons : 9.25s CPU 9.28s WALL ( 1 calls)
init_run : 1.19s CPU 1.38s WALL ( 1 calls)
electrons : 9.19s CPU 9.24s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 8.64s CPU 8.66s WALL ( 1 calls)
c_bands : 8.58s CPU 8.63s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.07s CPU 0.09s WALL ( 1 calls)
newd : 0.05s CPU 0.18s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 57 calls)
cegterg : 7.96s CPU 7.97s WALL ( 42 calls)
cegterg : 7.90s CPU 7.91s WALL ( 42 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.12s CPU 4.11s WALL ( 679 calls)
s_psi : 0.58s CPU 0.58s WALL ( 679 calls)
g_psi : 0.06s CPU 0.05s WALL ( 616 calls)
cdiaghg : 1.50s CPU 1.50s WALL ( 637 calls)
h_psi : 4.06s CPU 4.05s WALL ( 679 calls)
s_psi : 0.57s CPU 0.58s WALL ( 679 calls)
g_psi : 0.05s CPU 0.05s WALL ( 616 calls)
cdiaghg : 1.50s CPU 1.51s WALL ( 637 calls)
Called by h_psi:
add_vuspsi : 0.56s CPU 0.58s WALL ( 679 calls)
add_vuspsi : 0.57s CPU 0.58s WALL ( 679 calls)
General routines
calbec : 0.73s CPU 0.73s WALL ( 715 calls)
calbec : 0.72s CPU 0.72s WALL ( 715 calls)
fft : 0.01s CPU 0.01s WALL ( 5 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 2.50s CPU 2.49s WALL ( 12824 calls)
fftw : 2.46s CPU 2.44s WALL ( 12824 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.00s CPU 0.00s WALL ( 57 calls)
PWSCF : 10.64s CPU 10.74s WALL
PWSCF : 10.57s CPU 10.88s WALL
This run was terminated on: 12: 1:20 8Jan2016
This run was terminated on: 21:19:22 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

66
test-suite/pw_berry/benchmark.out.SVN.inp=berry.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 0:58
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19: 0
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -140,7 +140,7 @@
starting charge 42.99817, renormalised to 44.00000
Starting wfc are 31 randomized atomic wfcs
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 29.5 Mb
@ -150,7 +150,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 1.6 secs
total energy = -333.60165923 Ry
Harris-Foulkes estimate = -334.03100336 Ry
@ -160,7 +160,7 @@
Davidson diagonalization with overlap
ethr = 2.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.7 secs
total energy = -333.69030452 Ry
Harris-Foulkes estimate = -333.76295780 Ry
@ -170,7 +170,7 @@
Davidson diagonalization with overlap
ethr = 4.05E-04, avg # of iterations = 4.0
total cpu time spent up to now is 1.9 secs
total cpu time spent up to now is 1.8 secs
total energy = -333.70247721 Ry
Harris-Foulkes estimate = -333.71880879 Ry
@ -180,7 +180,7 @@
Davidson diagonalization with overlap
ethr = 8.31E-05, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
total cpu time spent up to now is 1.9 secs
total energy = -333.70371991 Ry
Harris-Foulkes estimate = -333.70695468 Ry
@ -190,7 +190,7 @@
Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 4.0
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 2.0 secs
total energy = -333.70455724 Ry
Harris-Foulkes estimate = -333.70511971 Ry
@ -200,7 +200,7 @@
Davidson diagonalization with overlap
ethr = 4.23E-06, avg # of iterations = 4.0
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 2.1 secs
total energy = -333.70468509 Ry
Harris-Foulkes estimate = -333.70473733 Ry
@ -210,7 +210,7 @@
Davidson diagonalization with overlap
ethr = 3.95E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 2.2 secs
total energy = -333.70472414 Ry
Harris-Foulkes estimate = -333.70472624 Ry
@ -220,7 +220,7 @@
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
total cpu time spent up to now is 2.3 secs
total energy = -333.70472163 Ry
Harris-Foulkes estimate = -333.70472422 Ry
@ -230,7 +230,7 @@
Davidson diagonalization with overlap
ethr = 2.72E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 2.4 secs
total energy = -333.70472004 Ry
Harris-Foulkes estimate = -333.70472160 Ry
@ -240,7 +240,7 @@
Davidson diagonalization with overlap
ethr = 9.82E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 2.5 secs
total energy = -333.70472050 Ry
Harris-Foulkes estimate = -333.70472043 Ry
@ -250,7 +250,7 @@
Davidson diagonalization with overlap
ethr = 1.66E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.7 secs
total cpu time spent up to now is 2.6 secs
total energy = -333.70472029 Ry
Harris-Foulkes estimate = -333.70472024 Ry
@ -260,7 +260,7 @@
Davidson diagonalization with overlap
ethr = 1.43E-11, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.7 secs
total energy = -333.70472011 Ry
Harris-Foulkes estimate = -333.70472009 Ry
@ -270,7 +270,7 @@
Davidson diagonalization with overlap
ethr = 7.61E-12, avg # of iterations = 3.0
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 2.8 secs
total energy = -333.70471998 Ry
Harris-Foulkes estimate = -333.70471997 Ry
@ -280,7 +280,7 @@
Davidson diagonalization with overlap
ethr = 1.68E-13, avg # of iterations = 3.0
total cpu time spent up to now is 3.0 secs
total cpu time spent up to now is 2.9 secs
total energy = -333.70471989 Ry
Harris-Foulkes estimate = -333.70471988 Ry
@ -290,7 +290,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 3.0 secs
total energy = -333.70471982 Ry
Harris-Foulkes estimate = -333.70471982 Ry
@ -300,7 +300,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 3.1 secs
total energy = -333.70471977 Ry
Harris-Foulkes estimate = -333.70471977 Ry
@ -310,7 +310,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 3.2 secs
End of self-consistent calculation
@ -339,7 +339,7 @@
Writing output data file pwscf.save
init_run : 1.38s CPU 1.39s WALL ( 1 calls)
electrons : 1.69s CPU 1.71s WALL ( 1 calls)
electrons : 1.65s CPU 1.68s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
@ -347,42 +347,42 @@
realus : 0.21s CPU 0.22s WALL ( 1 calls)
Called by electrons:
c_bands : 1.12s CPU 1.14s WALL ( 17 calls)
sum_band : 0.29s CPU 0.30s WALL ( 17 calls)
v_of_rho : 0.13s CPU 0.13s WALL ( 18 calls)
c_bands : 1.09s CPU 1.12s WALL ( 17 calls)
sum_band : 0.29s CPU 0.29s WALL ( 17 calls)
v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls)
newd : 0.05s CPU 0.05s WALL ( 18 calls)
mix_rho : 0.08s CPU 0.07s WALL ( 17 calls)
mix_rho : 0.07s CPU 0.07s WALL ( 17 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 35 calls)
cegterg : 1.08s CPU 1.09s WALL ( 17 calls)
cegterg : 1.05s CPU 1.07s WALL ( 17 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls)
addusdens : 0.05s CPU 0.05s WALL ( 17 calls)
Called by *egterg:
h_psi : 0.66s CPU 0.67s WALL ( 64 calls)
h_psi : 0.64s CPU 0.65s WALL ( 64 calls)
s_psi : 0.09s CPU 0.09s WALL ( 64 calls)
g_psi : 0.00s CPU 0.01s WALL ( 46 calls)
cdiaghg : 0.10s CPU 0.10s WALL ( 63 calls)
g_psi : 0.01s CPU 0.01s WALL ( 46 calls)
cdiaghg : 0.10s CPU 0.09s WALL ( 63 calls)
Called by h_psi:
add_vuspsi : 0.09s CPU 0.09s WALL ( 64 calls)
General routines
calbec : 0.15s CPU 0.15s WALL ( 81 calls)
fft : 0.13s CPU 0.14s WALL ( 122 calls)
calbec : 0.14s CPU 0.14s WALL ( 81 calls)
fft : 0.13s CPU 0.13s WALL ( 122 calls)
ffts : 0.01s CPU 0.01s WALL ( 35 calls)
fftw : 0.48s CPU 0.48s WALL ( 2487 calls)
fftw : 0.46s CPU 0.47s WALL ( 2487 calls)
interpolate : 0.06s CPU 0.06s WALL ( 35 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 3.22s CPU 3.32s WALL
PWSCF : 3.18s CPU 3.26s WALL
This run was terminated on: 12: 1: 1 8Jan2016
This run was terminated on: 21:19: 3 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

40
test-suite/pw_cluster/benchmark.out.SVN.inp=cluster1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:20
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -130,7 +130,7 @@
negative rho (up, down): 8.628E-05 1.570E-04
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.7 secs
total energy = -27.79823834 Ry
Harris-Foulkes estimate = -27.59607647 Ry
@ -145,7 +145,7 @@
negative rho (up, down): 1.908E-04 6.539E-04
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 2.2 secs
total energy = -27.82538075 Ry
Harris-Foulkes estimate = -27.80248651 Ry
@ -160,7 +160,7 @@
negative rho (up, down): 1.950E-04 5.786E-04
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 2.7 secs
total energy = -27.82650429 Ry
Harris-Foulkes estimate = -27.82661761 Ry
@ -175,7 +175,7 @@
negative rho (up, down): 2.460E-04 5.191E-04
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 3.2 secs
total energy = -27.82661726 Ry
Harris-Foulkes estimate = -27.82661774 Ry
@ -190,7 +190,7 @@
negative rho (up, down): 2.432E-04 5.201E-04
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 3.7 secs
total energy = -27.82662267 Ry
Harris-Foulkes estimate = -27.82662435 Ry
@ -208,7 +208,7 @@
Magnetic moment per site:
atom: 1 charge: 4.9969 magn: 2.9973 constr: 0.0000
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 4.2 secs
End of self-consistent calculation
@ -249,28 +249,28 @@
Writing output data file pwscf.save
init_run : 0.89s CPU 0.90s WALL ( 1 calls)
electrons : 3.00s CPU 3.02s WALL ( 1 calls)
init_run : 0.90s CPU 0.95s WALL ( 1 calls)
electrons : 3.00s CPU 3.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.39s CPU 0.39s WALL ( 1 calls)
potinit : 0.39s CPU 0.42s WALL ( 1 calls)
Called by electrons:
c_bands : 0.27s CPU 0.27s WALL ( 6 calls)
c_bands : 0.27s CPU 0.26s WALL ( 6 calls)
sum_band : 0.27s CPU 0.28s WALL ( 6 calls)
v_of_rho : 1.36s CPU 1.37s WALL ( 7 calls)
newd : 0.11s CPU 0.12s WALL ( 7 calls)
PAW_pot : 1.30s CPU 1.30s WALL ( 7 calls)
v_of_rho : 1.37s CPU 1.38s WALL ( 7 calls)
newd : 0.11s CPU 0.15s WALL ( 7 calls)
PAW_pot : 1.29s CPU 1.30s WALL ( 7 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 26 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 26 calls)
regterg : 0.25s CPU 0.25s WALL ( 12 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls)
addusdens : 0.14s CPU 0.14s WALL ( 6 calls)
addusdens : 0.14s CPU 0.15s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.25s CPU 0.25s WALL ( 33 calls)
@ -282,16 +282,16 @@
add_vuspsi : 0.00s CPU 0.00s WALL ( 33 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 45 calls)
calbec : 0.00s CPU 0.01s WALL ( 45 calls)
fft : 0.44s CPU 0.44s WALL ( 172 calls)
fftw : 0.25s CPU 0.25s WALL ( 154 calls)
fftw : 0.24s CPU 0.25s WALL ( 154 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 4.09s CPU 4.16s WALL
PWSCF : 4.11s CPU 4.24s WALL
This run was terminated on: 12: 1:24 8Jan2016
This run was terminated on: 21:19:26 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

108
test-suite/pw_cluster/benchmark.out.SVN.inp=cluster2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:24
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -130,7 +130,7 @@
negative rho (up, down): 4.822E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 16.4 Mb
@ -142,7 +142,7 @@
negative rho (up, down): 3.111E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 1.2 secs
total energy = -31.57693410 Ry
Harris-Foulkes estimate = -33.30281331 Ry
@ -166,7 +166,7 @@
negative rho (up, down): 1.266E-02 0.000E+00
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.7 secs
total energy = -32.33999145 Ry
Harris-Foulkes estimate = -32.34670226 Ry
@ -178,7 +178,7 @@
negative rho (up, down): 1.044E-02 0.000E+00
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 2.0 secs
total energy = -32.34425458 Ry
Harris-Foulkes estimate = -32.34501523 Ry
@ -190,7 +190,7 @@
negative rho (up, down): 1.081E-02 0.000E+00
total cpu time spent up to now is 2.4 secs
total cpu time spent up to now is 2.2 secs
total energy = -32.34433092 Ry
Harris-Foulkes estimate = -32.34434314 Ry
@ -202,7 +202,7 @@
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 2.5 secs
total energy = -32.34434206 Ry
Harris-Foulkes estimate = -32.34435797 Ry
@ -214,7 +214,7 @@
negative rho (up, down): 1.091E-02 0.000E+00
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 2.8 secs
total energy = -32.34434542 Ry
Harris-Foulkes estimate = -32.34434552 Ry
@ -226,7 +226,7 @@
negative rho (up, down): 1.091E-02 0.000E+00
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
@ -293,7 +293,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 4.465E-03 0.000E+00
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 3.5 secs
per-process dynamical memory: 30.5 Mb
@ -305,7 +305,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 5.604E-03 0.000E+00
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 4.0 secs
total energy = -32.40855725 Ry
Harris-Foulkes estimate = -32.47319158 Ry
@ -317,7 +317,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 6.004E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total cpu time spent up to now is 4.2 secs
total energy = -32.43447306 Ry
Harris-Foulkes estimate = -32.46767287 Ry
@ -329,7 +329,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.206E-03 0.000E+00
total cpu time spent up to now is 4.6 secs
total cpu time spent up to now is 4.4 secs
total energy = -32.44747210 Ry
Harris-Foulkes estimate = -32.44738790 Ry
@ -341,7 +341,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.205E-03 0.000E+00
total cpu time spent up to now is 4.8 secs
total cpu time spent up to now is 4.7 secs
total energy = -32.44775318 Ry
Harris-Foulkes estimate = -32.44776351 Ry
@ -353,7 +353,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.224E-03 0.000E+00
total cpu time spent up to now is 5.1 secs
total cpu time spent up to now is 4.9 secs
total energy = -32.44774632 Ry
Harris-Foulkes estimate = -32.44775588 Ry
@ -365,7 +365,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.209E-03 0.000E+00
total cpu time spent up to now is 5.3 secs
total cpu time spent up to now is 5.2 secs
total energy = -32.44775151 Ry
Harris-Foulkes estimate = -32.44775349 Ry
@ -377,7 +377,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.202E-03 0.000E+00
total cpu time spent up to now is 5.5 secs
total cpu time spent up to now is 5.4 secs
total energy = -32.44775210 Ry
Harris-Foulkes estimate = -32.44775215 Ry
@ -389,7 +389,7 @@ H 1.154573808 -1.154573808 -1.154573808
negative rho (up, down): 7.201E-03 0.000E+00
total cpu time spent up to now is 5.8 secs
total cpu time spent up to now is 5.7 secs
End of self-consistent calculation
@ -457,7 +457,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 8.122E-03 0.000E+00
total cpu time spent up to now is 6.3 secs
total cpu time spent up to now is 6.2 secs
per-process dynamical memory: 30.5 Mb
@ -469,7 +469,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.763E-03 0.000E+00
total cpu time spent up to now is 6.6 secs
total cpu time spent up to now is 6.5 secs
total energy = -32.45014204 Ry
Harris-Foulkes estimate = -32.45060278 Ry
@ -481,7 +481,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.711E-03 0.000E+00
total cpu time spent up to now is 6.9 secs
total cpu time spent up to now is 6.8 secs
total energy = -32.45033406 Ry
Harris-Foulkes estimate = -32.45056279 Ry
@ -493,7 +493,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.637E-03 0.000E+00
total cpu time spent up to now is 7.1 secs
total cpu time spent up to now is 7.0 secs
total energy = -32.45042738 Ry
Harris-Foulkes estimate = -32.45042634 Ry
@ -517,7 +517,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.635E-03 0.000E+00
total cpu time spent up to now is 7.6 secs
total cpu time spent up to now is 7.5 secs
total energy = -32.45042825 Ry
Harris-Foulkes estimate = -32.45042826 Ry
@ -529,7 +529,7 @@ H 1.137353334 -1.137353334 -1.137353334
negative rho (up, down): 7.634E-03 0.000E+00
total cpu time spent up to now is 7.8 secs
total cpu time spent up to now is 7.7 secs
End of self-consistent calculation
@ -597,7 +597,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 8.089E-03 0.000E+00
total cpu time spent up to now is 8.3 secs
total cpu time spent up to now is 8.2 secs
per-process dynamical memory: 33.2 Mb
@ -609,7 +609,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.942E-03 0.000E+00
total cpu time spent up to now is 8.6 secs
total cpu time spent up to now is 8.5 secs
total energy = -32.45065593 Ry
Harris-Foulkes estimate = -32.45076557 Ry
@ -621,7 +621,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.918E-03 0.000E+00
total cpu time spent up to now is 8.9 secs
total cpu time spent up to now is 8.8 secs
total energy = -32.45070228 Ry
Harris-Foulkes estimate = -32.45075422 Ry
@ -633,7 +633,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.884E-03 0.000E+00
total cpu time spent up to now is 9.2 secs
total cpu time spent up to now is 9.0 secs
total energy = -32.45072356 Ry
Harris-Foulkes estimate = -32.45072332 Ry
@ -645,7 +645,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.884E-03 0.000E+00
total cpu time spent up to now is 9.4 secs
total cpu time spent up to now is 9.2 secs
total energy = -32.45072378 Ry
Harris-Foulkes estimate = -32.45072378 Ry
@ -657,7 +657,7 @@ H 1.129023401 -1.129023401 -1.129023401
negative rho (up, down): 7.882E-03 0.000E+00
total cpu time spent up to now is 9.7 secs
total cpu time spent up to now is 9.5 secs
End of self-consistent calculation
@ -725,7 +725,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.853E-03 0.000E+00
total cpu time spent up to now is 10.2 secs
total cpu time spent up to now is 9.9 secs
per-process dynamical memory: 33.2 Mb
@ -743,7 +743,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.862E-03 0.000E+00
total cpu time spent up to now is 10.6 secs
total cpu time spent up to now is 10.3 secs
total energy = -32.45072492 Ry
Harris-Foulkes estimate = -32.45072568 Ry
@ -755,7 +755,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.863E-03 0.000E+00
total cpu time spent up to now is 10.9 secs
total cpu time spent up to now is 10.5 secs
total energy = -32.45072515 Ry
Harris-Foulkes estimate = -32.45072540 Ry
@ -767,7 +767,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.865E-03 0.000E+00
total cpu time spent up to now is 11.1 secs
total cpu time spent up to now is 10.8 secs
total energy = -32.45072526 Ry
Harris-Foulkes estimate = -32.45072525 Ry
@ -779,7 +779,7 @@ H 1.129577672 -1.129577672 -1.129577672
negative rho (up, down): 7.865E-03 0.000E+00
total cpu time spent up to now is 11.3 secs
total cpu time spent up to now is 11.0 secs
End of self-consistent calculation
@ -837,35 +837,35 @@ End final coordinates
Writing output data file pwscf.save
init_run : 0.71s CPU 0.75s WALL ( 1 calls)
electrons : 8.12s CPU 8.30s WALL ( 5 calls)
update_pot : 0.84s CPU 0.84s WALL ( 4 calls)
forces : 0.80s CPU 0.82s WALL ( 5 calls)
init_run : 0.71s CPU 0.73s WALL ( 1 calls)
electrons : 8.05s CPU 8.07s WALL ( 5 calls)
update_pot : 0.81s CPU 0.81s WALL ( 4 calls)
forces : 0.77s CPU 0.78s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.16s CPU 0.18s WALL ( 1 calls)
potinit : 0.17s CPU 0.17s WALL ( 1 calls)
Called by electrons:
c_bands : 1.84s CPU 1.90s WALL ( 32 calls)
sum_band : 1.02s CPU 1.04s WALL ( 32 calls)
v_of_rho : 2.96s CPU 3.03s WALL ( 36 calls)
newd : 0.48s CPU 0.49s WALL ( 36 calls)
PAW_pot : 2.42s CPU 2.46s WALL ( 40 calls)
c_bands : 1.91s CPU 1.91s WALL ( 32 calls)
sum_band : 1.04s CPU 1.05s WALL ( 32 calls)
v_of_rho : 2.88s CPU 2.88s WALL ( 36 calls)
newd : 0.46s CPU 0.47s WALL ( 36 calls)
PAW_pot : 2.34s CPU 2.34s WALL ( 40 calls)
mix_rho : 0.15s CPU 0.16s WALL ( 32 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 69 calls)
regterg : 1.79s CPU 1.84s WALL ( 32 calls)
regterg : 1.87s CPU 1.87s WALL ( 32 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls)
addusdens : 0.51s CPU 0.52s WALL ( 32 calls)
addusdens : 0.50s CPU 0.50s WALL ( 32 calls)
Called by *egterg:
h_psi : 1.55s CPU 1.58s WALL ( 116 calls)
s_psi : 0.04s CPU 0.04s WALL ( 116 calls)
g_psi : 0.01s CPU 0.02s WALL ( 83 calls)
h_psi : 1.62s CPU 1.62s WALL ( 116 calls)
s_psi : 0.03s CPU 0.04s WALL ( 116 calls)
g_psi : 0.01s CPU 0.01s WALL ( 83 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 110 calls)
Called by h_psi:
@ -873,15 +873,15 @@ End final coordinates
General routines
calbec : 0.08s CPU 0.09s WALL ( 172 calls)
fft : 1.35s CPU 1.38s WALL ( 530 calls)
fftw : 1.52s CPU 1.53s WALL ( 916 calls)
fft : 1.32s CPU 1.32s WALL ( 530 calls)
fftw : 1.56s CPU 1.54s WALL ( 916 calls)
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
PWSCF : 11.20s CPU 11.57s WALL
PWSCF : 11.05s CPU 11.27s WALL
This run was terminated on: 12: 1:36 8Jan2016
This run was terminated on: 21:19:38 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

132
test-suite/pw_cluster/benchmark.out.SVN.inp=cluster3.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:36
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:38
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -125,7 +125,7 @@
negative rho (up, down): 8.935E-04 0.000E+00
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 16.2 Mb
@ -137,7 +137,7 @@
negative rho (up, down): 3.331E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 1.2 secs
total energy = -43.77713393 Ry
Harris-Foulkes estimate = -44.16053204 Ry
@ -149,7 +149,7 @@
negative rho (up, down): 4.076E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.4 secs
total energy = -43.88833879 Ry
Harris-Foulkes estimate = -44.11204889 Ry
@ -161,7 +161,7 @@
negative rho (up, down): 5.860E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 1.7 secs
total energy = -43.98510399 Ry
Harris-Foulkes estimate = -43.98699980 Ry
@ -173,7 +173,7 @@
negative rho (up, down): 5.669E-03 0.000E+00
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 2.0 secs
total energy = -43.98709781 Ry
Harris-Foulkes estimate = -43.98719732 Ry
@ -185,7 +185,7 @@
negative rho (up, down): 5.740E-03 0.000E+00
total cpu time spent up to now is 2.4 secs
total cpu time spent up to now is 2.2 secs
total energy = -43.98710344 Ry
Harris-Foulkes estimate = -43.98711869 Ry
@ -197,7 +197,7 @@
negative rho (up, down): 5.760E-03 0.000E+00
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 2.4 secs
total energy = -43.98710722 Ry
Harris-Foulkes estimate = -43.98710778 Ry
@ -209,7 +209,7 @@
negative rho (up, down): 5.769E-03 0.000E+00
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
@ -270,7 +270,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.620E-03 0.000E+00
total cpu time spent up to now is 3.4 secs
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 33.7 Mb
@ -282,7 +282,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.536E-03 0.000E+00
total cpu time spent up to now is 3.9 secs
total cpu time spent up to now is 3.5 secs
total energy = -43.99389410 Ry
Harris-Foulkes estimate = -44.00232073 Ry
@ -294,7 +294,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.620E-03 0.000E+00
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 3.7 secs
total energy = -43.99644034 Ry
Harris-Foulkes estimate = -44.00283905 Ry
@ -306,7 +306,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.825E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total cpu time spent up to now is 3.9 secs
total energy = -43.99909264 Ry
Harris-Foulkes estimate = -43.99909367 Ry
@ -318,7 +318,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.817E-03 0.000E+00
total cpu time spent up to now is 4.7 secs
total cpu time spent up to now is 4.2 secs
total energy = -43.99912712 Ry
Harris-Foulkes estimate = -43.99912779 Ry
@ -330,7 +330,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.819E-03 0.000E+00
total cpu time spent up to now is 4.9 secs
total cpu time spent up to now is 4.4 secs
total energy = -43.99912744 Ry
Harris-Foulkes estimate = -43.99912746 Ry
@ -342,7 +342,7 @@ H -1.071762221 -1.071762221 1.079345630
negative rho (up, down): 4.819E-03 0.000E+00
total cpu time spent up to now is 5.2 secs
total cpu time spent up to now is 4.7 secs
End of self-consistent calculation
@ -404,7 +404,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.971E-03 0.000E+00
total cpu time spent up to now is 5.6 secs
total cpu time spent up to now is 5.1 secs
per-process dynamical memory: 33.7 Mb
@ -416,7 +416,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.981E-03 0.000E+00
total cpu time spent up to now is 6.0 secs
total cpu time spent up to now is 5.4 secs
total energy = -43.99988461 Ry
Harris-Foulkes estimate = -43.99999514 Ry
@ -428,7 +428,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.977E-03 0.000E+00
total cpu time spent up to now is 6.2 secs
total cpu time spent up to now is 5.7 secs
total energy = -43.99991740 Ry
Harris-Foulkes estimate = -43.99999911 Ry
@ -440,7 +440,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.969E-03 0.000E+00
total cpu time spent up to now is 6.5 secs
total cpu time spent up to now is 5.9 secs
total energy = -43.99995326 Ry
Harris-Foulkes estimate = -43.99995343 Ry
@ -452,7 +452,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.971E-03 0.000E+00
total cpu time spent up to now is 6.7 secs
total cpu time spent up to now is 6.1 secs
total energy = -43.99995390 Ry
Harris-Foulkes estimate = -43.99995390 Ry
@ -464,7 +464,7 @@ H -1.056119871 -1.056119871 1.077852072
negative rho (up, down): 4.972E-03 0.000E+00
total cpu time spent up to now is 7.0 secs
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
@ -526,7 +526,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.045E-03 0.000E+00
total cpu time spent up to now is 7.5 secs
total cpu time spent up to now is 6.8 secs
per-process dynamical memory: 33.7 Mb
@ -538,7 +538,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.032E-03 0.000E+00
total cpu time spent up to now is 7.8 secs
total cpu time spent up to now is 7.1 secs
total energy = -44.00026817 Ry
Harris-Foulkes estimate = -44.00027972 Ry
@ -550,7 +550,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.027E-03 0.000E+00
total cpu time spent up to now is 8.1 secs
total cpu time spent up to now is 7.3 secs
total energy = -44.00027304 Ry
Harris-Foulkes estimate = -44.00028315 Ry
@ -562,7 +562,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.023E-03 0.000E+00
total cpu time spent up to now is 8.3 secs
total cpu time spent up to now is 7.6 secs
total energy = -44.00027833 Ry
Harris-Foulkes estimate = -44.00027879 Ry
@ -574,7 +574,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.024E-03 0.000E+00
total cpu time spent up to now is 8.6 secs
total cpu time spent up to now is 7.8 secs
total energy = -44.00027869 Ry
Harris-Foulkes estimate = -44.00027868 Ry
@ -586,7 +586,7 @@ H -1.043633625 -1.043633625 1.087578883
negative rho (up, down): 5.024E-03 0.000E+00
total cpu time spent up to now is 8.8 secs
total cpu time spent up to now is 8.0 secs
End of self-consistent calculation
@ -648,7 +648,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.036E-03 0.000E+00
total cpu time spent up to now is 9.3 secs
total cpu time spent up to now is 8.5 secs
per-process dynamical memory: 33.7 Mb
@ -660,7 +660,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.009E-03 0.000E+00
total cpu time spent up to now is 9.6 secs
total cpu time spent up to now is 8.8 secs
total energy = -44.00050023 Ry
Harris-Foulkes estimate = -44.00049421 Ry
@ -672,7 +672,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.004E-03 0.000E+00
total cpu time spent up to now is 9.9 secs
total cpu time spent up to now is 9.1 secs
total energy = -44.00050198 Ry
Harris-Foulkes estimate = -44.00050229 Ry
@ -684,7 +684,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.002E-03 0.000E+00
total cpu time spent up to now is 10.1 secs
total cpu time spent up to now is 9.3 secs
total energy = -44.00050253 Ry
Harris-Foulkes estimate = -44.00050310 Ry
@ -696,7 +696,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.002E-03 0.000E+00
total cpu time spent up to now is 10.4 secs
total cpu time spent up to now is 9.5 secs
total energy = -44.00050283 Ry
Harris-Foulkes estimate = -44.00050283 Ry
@ -708,7 +708,7 @@ H -1.033898819 -1.033898819 1.105355877
negative rho (up, down): 5.002E-03 0.000E+00
total cpu time spent up to now is 10.6 secs
total cpu time spent up to now is 9.7 secs
End of self-consistent calculation
@ -770,7 +770,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.975E-03 0.000E+00
total cpu time spent up to now is 11.1 secs
total cpu time spent up to now is 10.2 secs
per-process dynamical memory: 33.7 Mb
@ -782,7 +782,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.948E-03 0.000E+00
total cpu time spent up to now is 11.5 secs
total cpu time spent up to now is 10.5 secs
total energy = -44.00060028 Ry
Harris-Foulkes estimate = -44.00061431 Ry
@ -794,7 +794,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.948E-03 0.000E+00
total cpu time spent up to now is 11.7 secs
total cpu time spent up to now is 10.8 secs
total energy = -44.00060614 Ry
Harris-Foulkes estimate = -44.00062013 Ry
@ -806,7 +806,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.947E-03 0.000E+00
total cpu time spent up to now is 12.0 secs
total cpu time spent up to now is 11.0 secs
total energy = -44.00061296 Ry
Harris-Foulkes estimate = -44.00061282 Ry
@ -818,7 +818,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.947E-03 0.000E+00
total cpu time spent up to now is 12.2 secs
total cpu time spent up to now is 11.2 secs
total energy = -44.00061313 Ry
Harris-Foulkes estimate = -44.00061313 Ry
@ -830,7 +830,7 @@ H -1.028292886 -1.028292886 1.124227428
negative rho (up, down): 4.946E-03 0.000E+00
total cpu time spent up to now is 12.4 secs
total cpu time spent up to now is 11.4 secs
End of self-consistent calculation
@ -892,7 +892,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.932E-03 0.000E+00
total cpu time spent up to now is 12.9 secs
total cpu time spent up to now is 11.9 secs
per-process dynamical memory: 33.7 Mb
@ -910,7 +910,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.928E-03 0.000E+00
total cpu time spent up to now is 13.3 secs
total cpu time spent up to now is 12.3 secs
total energy = -44.00061989 Ry
Harris-Foulkes estimate = -44.00062235 Ry
@ -922,7 +922,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.929E-03 0.000E+00
total cpu time spent up to now is 13.6 secs
total cpu time spent up to now is 12.5 secs
total energy = -44.00062055 Ry
Harris-Foulkes estimate = -44.00062210 Ry
@ -934,7 +934,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.930E-03 0.000E+00
total cpu time spent up to now is 13.8 secs
total cpu time spent up to now is 12.7 secs
total energy = -44.00062122 Ry
Harris-Foulkes estimate = -44.00062122 Ry
@ -946,7 +946,7 @@ H -1.029112628 -1.029112628 1.126614826
negative rho (up, down): 4.929E-03 0.000E+00
total cpu time spent up to now is 14.1 secs
total cpu time spent up to now is 12.9 secs
End of self-consistent calculation
@ -1000,34 +1000,34 @@ End final coordinates
Writing output data file pwscf.save
init_run : 0.73s CPU 0.76s WALL ( 1 calls)
electrons : 9.92s CPU 10.11s WALL ( 7 calls)
update_pot : 1.25s CPU 1.26s WALL ( 6 calls)
forces : 1.06s CPU 1.06s WALL ( 7 calls)
init_run : 0.69s CPU 0.71s WALL ( 1 calls)
electrons : 9.14s CPU 9.20s WALL ( 7 calls)
update_pot : 1.17s CPU 1.19s WALL ( 6 calls)
forces : 0.99s CPU 0.99s WALL ( 7 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.17s CPU 0.18s WALL ( 1 calls)
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 2.29s CPU 2.35s WALL ( 38 calls)
sum_band : 1.28s CPU 1.30s WALL ( 38 calls)
v_of_rho : 3.68s CPU 3.74s WALL ( 44 calls)
newd : 0.57s CPU 0.59s WALL ( 44 calls)
PAW_pot : 2.97s CPU 3.01s WALL ( 50 calls)
mix_rho : 0.18s CPU 0.18s WALL ( 38 calls)
c_bands : 2.03s CPU 2.06s WALL ( 38 calls)
sum_band : 1.12s CPU 1.13s WALL ( 38 calls)
v_of_rho : 3.43s CPU 3.44s WALL ( 44 calls)
newd : 0.54s CPU 0.54s WALL ( 44 calls)
PAW_pot : 2.85s CPU 2.85s WALL ( 50 calls)
mix_rho : 0.15s CPU 0.15s WALL ( 38 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 83 calls)
regterg : 2.24s CPU 2.29s WALL ( 38 calls)
init_us_2 : 0.06s CPU 0.06s WALL ( 83 calls)
regterg : 1.99s CPU 1.99s WALL ( 38 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 44 calls)
addusdens : 0.60s CPU 0.62s WALL ( 38 calls)
addusdens : 0.56s CPU 0.55s WALL ( 38 calls)
Called by *egterg:
h_psi : 1.95s CPU 1.99s WALL ( 155 calls)
s_psi : 0.04s CPU 0.04s WALL ( 155 calls)
h_psi : 1.71s CPU 1.71s WALL ( 155 calls)
s_psi : 0.03s CPU 0.04s WALL ( 155 calls)
g_psi : 0.02s CPU 0.02s WALL ( 116 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 147 calls)
@ -1035,16 +1035,16 @@ End final coordinates
add_vuspsi : 0.04s CPU 0.04s WALL ( 155 calls)
General routines
calbec : 0.08s CPU 0.08s WALL ( 227 calls)
fft : 1.69s CPU 1.71s WALL ( 658 calls)
fftw : 1.90s CPU 1.92s WALL ( 1072 calls)
calbec : 0.06s CPU 0.08s WALL ( 227 calls)
fft : 1.61s CPU 1.61s WALL ( 658 calls)
fftw : 1.70s CPU 1.70s WALL ( 1072 calls)
davcio : 0.00s CPU 0.00s WALL ( 7 calls)
PWSCF : 13.89s CPU 14.26s WALL
PWSCF : 12.87s CPU 13.12s WALL
This run was terminated on: 12: 1:50 8Jan2016
This run was terminated on: 21:19:51 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

44
test-suite/pw_cluster/benchmark.out.SVN.inp=cluster4.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:50
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -130,7 +130,7 @@ Warning: card / ignored
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
@ -140,7 +140,7 @@ Warning: card / ignored
negative rho (up, down): 3.120E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.1 secs
total energy = -31.86813420 Ry
Harris-Foulkes estimate = -33.54242447 Ry
@ -152,7 +152,7 @@ Warning: card / ignored
negative rho (up, down): 5.692E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 1.4 secs
total energy = -32.47175832 Ry
Harris-Foulkes estimate = -32.84533000 Ry
@ -164,7 +164,7 @@ Warning: card / ignored
negative rho (up, down): 1.206E-02 0.000E+00
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 1.6 secs
total energy = -32.60338806 Ry
Harris-Foulkes estimate = -32.60993386 Ry
@ -176,7 +176,7 @@ Warning: card / ignored
negative rho (up, down): 1.018E-02 0.000E+00
total cpu time spent up to now is 2.0 secs
total cpu time spent up to now is 1.9 secs
total energy = -32.60522575 Ry
Harris-Foulkes estimate = -32.60594073 Ry
@ -188,7 +188,7 @@ Warning: card / ignored
negative rho (up, down): 1.072E-02 0.000E+00
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 2.1 secs
total energy = -32.60537749 Ry
Harris-Foulkes estimate = -32.60539844 Ry
@ -200,7 +200,7 @@ Warning: card / ignored
negative rho (up, down): 1.074E-02 0.000E+00
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 2.4 secs
total energy = -32.60538246 Ry
Harris-Foulkes estimate = -32.60538349 Ry
@ -212,7 +212,7 @@ Warning: card / ignored
negative rho (up, down): 1.074E-02 0.000E+00
total cpu time spent up to now is 2.7 secs
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
@ -264,31 +264,31 @@ Warning: card / ignored
Writing output data file pwscf.save
init_run : 0.68s CPU 0.69s WALL ( 1 calls)
electrons : 1.81s CPU 1.82s WALL ( 1 calls)
init_run : 0.66s CPU 0.67s WALL ( 1 calls)
electrons : 1.74s CPU 1.75s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.17s CPU 0.17s WALL ( 1 calls)
Called by electrons:
c_bands : 0.40s CPU 0.40s WALL ( 7 calls)
sum_band : 0.23s CPU 0.23s WALL ( 7 calls)
v_of_rho : 0.68s CPU 0.68s WALL ( 8 calls)
newd : 0.11s CPU 0.11s WALL ( 8 calls)
PAW_pot : 0.50s CPU 0.50s WALL ( 8 calls)
c_bands : 0.38s CPU 0.38s WALL ( 7 calls)
sum_band : 0.22s CPU 0.23s WALL ( 7 calls)
v_of_rho : 0.66s CPU 0.66s WALL ( 8 calls)
newd : 0.10s CPU 0.11s WALL ( 8 calls)
PAW_pot : 0.47s CPU 0.47s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 15 calls)
regterg : 0.39s CPU 0.39s WALL ( 7 calls)
regterg : 0.37s CPU 0.37s WALL ( 7 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls)
addusdens : 0.11s CPU 0.12s WALL ( 7 calls)
Called by *egterg:
h_psi : 0.35s CPU 0.35s WALL ( 25 calls)
h_psi : 0.33s CPU 0.33s WALL ( 25 calls)
s_psi : 0.01s CPU 0.01s WALL ( 25 calls)
g_psi : 0.00s CPU 0.00s WALL ( 17 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
@ -298,15 +298,15 @@ Warning: card / ignored
General routines
calbec : 0.02s CPU 0.02s WALL ( 32 calls)
fft : 0.27s CPU 0.27s WALL ( 103 calls)
fftw : 0.34s CPU 0.34s WALL ( 200 calls)
fft : 0.27s CPU 0.26s WALL ( 103 calls)
fftw : 0.33s CPU 0.32s WALL ( 200 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 2.74s CPU 2.81s WALL
PWSCF : 2.65s CPU 2.73s WALL
This run was terminated on: 12: 1:53 8Jan2016
This run was terminated on: 21:19:54 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

12
test-suite/pw_dft/benchmark.out.SVN.inp=dft1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:53
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -190,7 +190,7 @@
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
@ -223,10 +223,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.10s CPU 0.14s WALL
PWSCF : 0.10s CPU 0.12s WALL
This run was terminated on: 12: 1:53 8Jan2016
This run was terminated on: 21:19:54 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_dft/benchmark.out.SVN.inp=dft10.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:53
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -114,7 +114,7 @@
Davidson diagonalization with overlap
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 0.0 secs
total energy = -15.98293774 Ry
Harris-Foulkes estimate = -15.97885407 Ry
@ -124,7 +124,7 @@
Davidson diagonalization with overlap
ethr = 1.15E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -15.98975286 Ry
Harris-Foulkes estimate = -15.98645692 Ry
@ -207,10 +207,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.09s CPU 0.12s WALL
PWSCF : 0.10s CPU 0.10s WALL
This run was terminated on: 12: 1:54 8Jan2016
This run was terminated on: 21:19:54 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_dft/benchmark.out.SVN.inp=dft11.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:54
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -120,7 +120,7 @@
Davidson diagonalization with overlap
ethr = 8.53E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -15.81829598 Ry
Harris-Foulkes estimate = -15.83700893 Ry
@ -190,7 +190,7 @@
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
@ -198,7 +198,7 @@
Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
sum_band : 0.01s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
@ -209,7 +209,7 @@
Called by sum_band:
Called by *egterg:
h_psi : 0.01s CPU 0.01s WALL ( 36 calls)
h_psi : 0.00s CPU 0.01s WALL ( 36 calls)
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
@ -223,10 +223,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.10s CPU 0.13s WALL
PWSCF : 0.10s CPU 0.12s WALL
This run was terminated on: 12: 1:54 8Jan2016
This run was terminated on: 21:19:54 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_dft/benchmark.out.SVN.inp=dft2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:54
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -180,7 +180,7 @@
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.02s CPU 0.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
@ -209,14 +209,14 @@
General routines
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.00s CPU 0.00s WALL ( 56 calls)
fftw : 0.01s CPU 0.01s WALL ( 278 calls)
fftw : 0.00s CPU 0.01s WALL ( 278 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.10s CPU 0.13s WALL
PWSCF : 0.10s CPU 0.11s WALL
This run was terminated on: 12: 1:54 8Jan2016
This run was terminated on: 21:19:55 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

10
test-suite/pw_dft/benchmark.out.SVN.inp=dft3.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:54
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -223,10 +223,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.11s CPU 0.14s WALL
PWSCF : 0.11s CPU 0.12s WALL
This run was terminated on: 12: 1:54 8Jan2016
This run was terminated on: 21:19:55 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_dft/benchmark.out.SVN.inp=dft4.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:54
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -120,7 +120,7 @@
Davidson diagonalization with overlap
ethr = 7.90E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -15.77958408 Ry
Harris-Foulkes estimate = -15.79995925 Ry
@ -198,7 +198,7 @@
Called by electrons:
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 : 0.02s CPU 0.02s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
@ -209,7 +209,7 @@
Called by sum_band:
Called by *egterg:
h_psi : 0.00s 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)
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
@ -219,14 +219,14 @@
General routines
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
fft : 0.00s CPU 0.00s WALL ( 67 calls)
fftw : 0.01s CPU 0.01s WALL ( 330 calls)
fftw : 0.00s CPU 0.01s WALL ( 330 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.11s CPU 0.13s WALL
PWSCF : 0.11s CPU 0.12s WALL
This run was terminated on: 12: 1:54 8Jan2016
This run was terminated on: 21:19:55 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

12
test-suite/pw_dft/benchmark.out.SVN.inp=dft5.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:54
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -120,7 +120,7 @@
Davidson diagonalization with overlap
ethr = 8.71E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -15.82683067 Ry
Harris-Foulkes estimate = -15.84342801 Ry
@ -213,10 +213,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.10s CPU 0.13s WALL
PWSCF : 0.10s CPU 0.11s WALL
This run was terminated on: 12: 1:54 8Jan2016
This run was terminated on: 21:19:55 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

12
test-suite/pw_dft/benchmark.out.SVN.inp=dft6.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:54
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -114,7 +114,7 @@
Davidson diagonalization with overlap
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 0.0 secs
total energy = -15.84345133 Ry
Harris-Foulkes estimate = -15.86656691 Ry
@ -217,10 +217,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.10s CPU 0.14s WALL
PWSCF : 0.10s CPU 0.11s WALL
This run was terminated on: 12: 1:55 8Jan2016
This run was terminated on: 21:19:55 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_dft/benchmark.out.SVN.inp=dft7.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:55
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -120,7 +120,7 @@
Davidson diagonalization with overlap
ethr = 8.83E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -15.73012523 Ry
Harris-Foulkes estimate = -15.74358300 Ry
@ -199,7 +199,7 @@
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
Called by init_run:
@ -233,10 +233,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.10s CPU 0.13s WALL
PWSCF : 0.10s CPU 0.12s WALL
This run was terminated on: 12: 1:55 8Jan2016
This run was terminated on: 21:19:56 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_dft/benchmark.out.SVN.inp=dft8.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:55
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -120,7 +120,7 @@
Davidson diagonalization with overlap
ethr = 7.18E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -15.65354218 Ry
Harris-Foulkes estimate = -15.68728331 Ry
@ -189,7 +189,7 @@
Writing output data file pwscf.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
Called by init_run:
@ -223,10 +223,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.10s CPU 0.15s WALL
PWSCF : 0.10s CPU 0.11s WALL
This run was terminated on: 12: 1:55 8Jan2016
This run was terminated on: 21:19:56 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

12
test-suite/pw_dft/benchmark.out.SVN.inp=dft9.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:55
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -104,9 +104,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
@ -190,7 +190,7 @@
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.05s WALL ( 1 calls)
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
@ -223,10 +223,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.11s CPU 0.15s WALL
PWSCF : 0.11s CPU 0.12s WALL
This run was terminated on: 12: 1:55 8Jan2016
This run was terminated on: 21:19:56 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

66
test-suite/pw_dipole/benchmark.out.SVN.inp=dipole.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:55
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:19:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -202,7 +202,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 3.2 secs
total energy = -295.45492746 Ry
Harris-Foulkes estimate = -305.85915720 Ry
@ -224,7 +224,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 3.7 secs
total energy = -300.45852393 Ry
Harris-Foulkes estimate = -300.89952102 Ry
@ -246,7 +246,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 4.0 secs
total cpu time spent up to now is 4.1 secs
total energy = -300.51620028 Ry
Harris-Foulkes estimate = -300.81079446 Ry
@ -268,7 +268,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 4.3 secs
total cpu time spent up to now is 4.5 secs
total energy = -300.62307027 Ry
Harris-Foulkes estimate = -300.76129296 Ry
@ -290,7 +290,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 4.7 secs
total cpu time spent up to now is 4.9 secs
total energy = -300.63775469 Ry
Harris-Foulkes estimate = -300.68855274 Ry
@ -312,7 +312,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 5.0 secs
total cpu time spent up to now is 5.3 secs
total energy = -300.64363737 Ry
Harris-Foulkes estimate = -300.65986195 Ry
@ -334,7 +334,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 5.4 secs
total cpu time spent up to now is 5.7 secs
total energy = -300.64465410 Ry
Harris-Foulkes estimate = -300.65366739 Ry
@ -356,7 +356,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 5.7 secs
total cpu time spent up to now is 6.1 secs
total energy = -300.64329560 Ry
Harris-Foulkes estimate = -300.64795254 Ry
@ -378,7 +378,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 6.1 secs
total cpu time spent up to now is 6.5 secs
total energy = -300.64320186 Ry
Harris-Foulkes estimate = -300.64486838 Ry
@ -400,7 +400,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 6.4 secs
total cpu time spent up to now is 6.9 secs
total energy = -300.64135735 Ry
Harris-Foulkes estimate = -300.64426724 Ry
@ -422,7 +422,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 6.8 secs
total cpu time spent up to now is 7.3 secs
total energy = -300.64229058 Ry
Harris-Foulkes estimate = -300.64243049 Ry
@ -444,7 +444,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 7.1 secs
total cpu time spent up to now is 7.7 secs
total energy = -300.64212292 Ry
Harris-Foulkes estimate = -300.64234801 Ry
@ -466,7 +466,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 7.5 secs
total cpu time spent up to now is 8.1 secs
total energy = -300.64220198 Ry
Harris-Foulkes estimate = -300.64221326 Ry
@ -488,7 +488,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 7.8 secs
total cpu time spent up to now is 8.5 secs
total energy = -300.64220766 Ry
Harris-Foulkes estimate = -300.64221222 Ry
@ -510,7 +510,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 8.2 secs
total cpu time spent up to now is 8.9 secs
total energy = -300.64220887 Ry
Harris-Foulkes estimate = -300.64220858 Ry
@ -532,7 +532,7 @@
Total length 40.2352 bohr
total cpu time spent up to now is 8.5 secs
total cpu time spent up to now is 9.3 secs
End of self-consistent calculation
@ -561,48 +561,48 @@
Writing output data file pwscf.save
init_run : 2.06s CPU 2.07s WALL ( 1 calls)
electrons : 5.97s CPU 6.24s WALL ( 1 calls)
init_run : 2.02s CPU 2.10s WALL ( 1 calls)
electrons : 5.89s CPU 7.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.40s CPU 0.40s WALL ( 1 calls)
potinit : 0.39s CPU 0.39s WALL ( 1 calls)
Called by electrons:
c_bands : 2.51s CPU 2.51s WALL ( 17 calls)
sum_band : 1.81s CPU 1.93s WALL ( 17 calls)
v_of_rho : 0.25s CPU 0.26s WALL ( 18 calls)
newd : 1.27s CPU 1.42s WALL ( 18 calls)
c_bands : 2.46s CPU 2.49s WALL ( 17 calls)
sum_band : 1.77s CPU 2.35s WALL ( 17 calls)
v_of_rho : 0.25s CPU 0.25s WALL ( 18 calls)
newd : 1.27s CPU 1.86s WALL ( 18 calls)
mix_rho : 0.19s CPU 0.19s WALL ( 17 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 35 calls)
regterg : 2.39s CPU 2.39s WALL ( 17 calls)
regterg : 2.35s CPU 2.35s WALL ( 17 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls)
addusdens : 1.34s CPU 1.47s WALL ( 17 calls)
addusdens : 1.32s CPU 1.89s WALL ( 17 calls)
Called by *egterg:
h_psi : 1.71s CPU 1.71s WALL ( 71 calls)
h_psi : 1.68s CPU 1.69s WALL ( 71 calls)
s_psi : 0.18s CPU 0.18s WALL ( 71 calls)
g_psi : 0.01s CPU 0.01s WALL ( 53 calls)
rdiaghg : 0.07s CPU 0.07s WALL ( 70 calls)
rdiaghg : 0.06s CPU 0.07s WALL ( 70 calls)
Called by h_psi:
add_vuspsi : 0.18s CPU 0.18s WALL ( 71 calls)
General routines
calbec : 0.35s CPU 0.35s WALL ( 88 calls)
fft : 0.20s CPU 0.20s WALL ( 107 calls)
fftw : 1.41s CPU 1.42s WALL ( 1210 calls)
calbec : 0.33s CPU 0.34s WALL ( 88 calls)
fft : 0.19s CPU 0.19s WALL ( 107 calls)
fftw : 1.41s CPU 1.40s WALL ( 1210 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 8.19s CPU 8.57s WALL
PWSCF : 8.08s CPU 9.38s WALL
This run was terminated on: 12: 2: 4 8Jan2016
This run was terminated on: 21:20: 6 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

52
test-suite/pw_electric/benchmark.out.SVN.inp=electric0.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 2: 4
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:20: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -167,9 +167,9 @@
starting charge 31.99557, renormalised to 32.00000
Starting wfc are random
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 31.5 Mb
per-process dynamical memory: 31.8 Mb
Self-consistent Calculation
@ -193,7 +193,7 @@
Davidson diagonalization with overlap
ethr = 7.69E-04, avg # of iterations = 1.0
total cpu time spent up to now is 21.7 secs
total cpu time spent up to now is 21.4 secs
total energy = -62.94551395 Ry
Harris-Foulkes estimate = -62.95297288 Ry
@ -203,7 +203,7 @@
Davidson diagonalization with overlap
ethr = 1.43E-04, avg # of iterations = 2.0
total cpu time spent up to now is 25.7 secs
total cpu time spent up to now is 25.2 secs
total energy = -62.94963409 Ry
Harris-Foulkes estimate = -62.94982715 Ry
@ -213,7 +213,7 @@
Davidson diagonalization with overlap
ethr = 2.66E-06, avg # of iterations = 4.0
total cpu time spent up to now is 32.7 secs
total cpu time spent up to now is 32.0 secs
total energy = -62.95043192 Ry
Harris-Foulkes estimate = -62.95047428 Ry
@ -223,7 +223,7 @@
Davidson diagonalization with overlap
ethr = 3.33E-07, avg # of iterations = 2.1
total cpu time spent up to now is 37.4 secs
total cpu time spent up to now is 36.5 secs
total energy = -62.95044691 Ry
Harris-Foulkes estimate = -62.95044676 Ry
@ -233,7 +233,7 @@
Davidson diagonalization with overlap
ethr = 4.94E-09, avg # of iterations = 3.6
total cpu time spent up to now is 44.1 secs
total cpu time spent up to now is 42.9 secs
total energy = -62.95044806 Ry
Harris-Foulkes estimate = -62.95044799 Ry
@ -243,7 +243,7 @@
Davidson diagonalization with overlap
ethr = 3.82E-10, avg # of iterations = 2.2
total cpu time spent up to now is 48.4 secs
total cpu time spent up to now is 47.0 secs
total energy = -62.95044808 Ry
Harris-Foulkes estimate = -62.95044808 Ry
@ -253,7 +253,7 @@
Davidson diagonalization with overlap
ethr = 8.48E-11, avg # of iterations = 1.8
total cpu time spent up to now is 52.1 secs
total cpu time spent up to now is 50.6 secs
End of self-consistent calculation
@ -589,44 +589,44 @@
Writing output data file pwscf.save
init_run : 1.61s CPU 1.63s WALL ( 1 calls)
electrons : 50.02s CPU 50.45s WALL ( 1 calls)
init_run : 1.59s CPU 1.73s WALL ( 1 calls)
electrons : 47.93s CPU 48.81s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.49s CPU 1.51s WALL ( 1 calls)
wfcinit : 1.48s CPU 1.61s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 45.18s CPU 45.57s WALL ( 9 calls)
sum_band : 4.62s CPU 4.65s WALL ( 9 calls)
v_of_rho : 0.21s CPU 0.22s WALL ( 9 calls)
c_bands : 43.31s CPU 44.18s WALL ( 9 calls)
sum_band : 4.41s CPU 4.42s WALL ( 9 calls)
v_of_rho : 0.20s CPU 0.21s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.72s CPU 0.71s WALL ( 1197 calls)
cegterg : 44.31s CPU 44.63s WALL ( 567 calls)
init_us_2 : 0.63s CPU 0.66s WALL ( 1197 calls)
cegterg : 42.51s CPU 43.15s WALL ( 567 calls)
Called by sum_band:
Called by *egterg:
h_psi : 33.48s CPU 33.67s WALL ( 2267 calls)
g_psi : 0.39s CPU 0.36s WALL ( 1637 calls)
cdiaghg : 1.62s CPU 1.63s WALL ( 2141 calls)
h_psi : 32.08s CPU 32.57s WALL ( 2267 calls)
g_psi : 0.36s CPU 0.35s WALL ( 1637 calls)
cdiaghg : 1.55s CPU 1.61s WALL ( 2141 calls)
Called by h_psi:
add_vuspsi : 3.20s CPU 3.24s WALL ( 2267 calls)
add_vuspsi : 3.11s CPU 3.15s WALL ( 2267 calls)
General routines
calbec : 3.62s CPU 3.61s WALL ( 2267 calls)
calbec : 3.47s CPU 3.51s WALL ( 2267 calls)
fft : 0.06s CPU 0.07s WALL ( 100 calls)
fftw : 28.21s CPU 28.36s WALL ( 66038 calls)
fftw : 27.01s CPU 27.32s WALL ( 66038 calls)
davcio : 0.00s CPU 0.01s WALL ( 63 calls)
PWSCF : 51.75s CPU 52.27s WALL
PWSCF : 49.57s CPU 50.77s WALL
This run was terminated on: 12: 2:56 8Jan2016
This run was terminated on: 21:20:56 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

42
test-suite/pw_electric/benchmark.out.SVN.inp=electric1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 2:56
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:20:57
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -174,9 +174,9 @@
Starting wfc from file
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 7.0 Mb
per-process dynamical memory: 7.5 Mb
Self-consistent Calculation
@ -194,7 +194,7 @@
Electronic Dipole per cell (Ry a.u.) -3.5976851393045855E-007
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 11.0 secs
total cpu time spent up to now is 10.8 secs
End of self-consistent calculation
@ -530,47 +530,47 @@
Writing output data file pwscf.save
init_run : 0.13s CPU 0.14s WALL ( 1 calls)
electrons : 10.59s CPU 10.82s WALL ( 1 calls)
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
electrons : 10.42s CPU 10.62s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 9.06s CPU 9.28s WALL ( 2 calls)
sum_band : 1.04s CPU 1.04s WALL ( 2 calls)
c_bands : 8.94s CPU 9.13s WALL ( 2 calls)
sum_band : 1.01s CPU 1.02s WALL ( 2 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 2 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.15s WALL ( 252 calls)
cegterg : 8.88s CPU 9.00s WALL ( 126 calls)
init_us_2 : 0.17s CPU 0.14s WALL ( 252 calls)
cegterg : 8.74s CPU 8.87s WALL ( 126 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.63s CPU 6.64s WALL ( 416 calls)
g_psi : 0.09s CPU 0.07s WALL ( 290 calls)
cdiaghg : 0.29s CPU 0.29s WALL ( 290 calls)
h_psi : 6.55s CPU 6.55s WALL ( 416 calls)
g_psi : 0.07s CPU 0.07s WALL ( 290 calls)
cdiaghg : 0.30s CPU 0.29s WALL ( 290 calls)
Called by h_psi:
add_vuspsi : 0.63s CPU 0.64s WALL ( 416 calls)
add_vuspsi : 0.62s CPU 0.64s WALL ( 416 calls)
General routines
calbec : 0.72s CPU 0.71s WALL ( 416 calls)
fft : 0.02s CPU 0.02s WALL ( 22 calls)
fftw : 5.67s CPU 5.69s WALL ( 13344 calls)
calbec : 0.71s CPU 0.70s WALL ( 416 calls)
fft : 0.01s CPU 0.02s WALL ( 22 calls)
fftw : 5.59s CPU 5.60s WALL ( 13344 calls)
davcio : 0.00s CPU 0.01s WALL ( 126 calls)
Electric-field routines
c_phase_fiel : 0.47s CPU 0.47s WALL ( 1 calls)
c_phase_fiel : 0.44s CPU 0.45s WALL ( 1 calls)
PWSCF : 10.85s CPU 11.13s WALL
PWSCF : 10.65s CPU 10.90s WALL
This run was terminated on: 12: 3: 7 8Jan2016
This run was terminated on: 21:21: 7 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

56
test-suite/pw_electric/benchmark.out.SVN.inp=electric2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 3: 8
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:21: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -174,9 +174,9 @@
Starting wfc from file
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 7.0 Mb
per-process dynamical memory: 7.5 Mb
Self-consistent Calculation
@ -202,7 +202,7 @@
Electronic Dipole per cell (Ry a.u.) 0.96334290662066768
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 30.4 secs
total cpu time spent up to now is 28.8 secs
total energy = -63.06608492 Ry
Harris-Foulkes estimate = -62.94997673 Ry
@ -220,7 +220,7 @@
Electronic Dipole per cell (Ry a.u.) 0.94363170713649780
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 45.1 secs
total cpu time spent up to now is 43.4 secs
total energy = -63.06608310 Ry
Harris-Foulkes estimate = -62.94996751 Ry
@ -238,7 +238,7 @@
Electronic Dipole per cell (Ry a.u.) 0.93225831337487031
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 59.9 secs
total cpu time spent up to now is 58.1 secs
total energy = -63.06608446 Ry
Harris-Foulkes estimate = -62.94997871 Ry
@ -256,7 +256,7 @@
Electronic Dipole per cell (Ry a.u.) 0.93126247760501157
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
total cpu time spent up to now is 74.6 secs
total cpu time spent up to now is 72.8 secs
End of self-consistent calculation
@ -614,51 +614,51 @@
Writing output data file pwscf.save
init_run : 0.14s CPU 0.15s WALL ( 1 calls)
electrons : 71.12s CPU 74.38s WALL ( 1 calls)
forces : 0.60s CPU 0.62s WALL ( 1 calls)
stress : 1.29s CPU 1.34s WALL ( 1 calls)
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
electrons : 69.40s CPU 72.62s WALL ( 1 calls)
forces : 0.60s CPU 0.60s WALL ( 1 calls)
stress : 1.30s CPU 1.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 56.12s CPU 57.07s WALL ( 15 calls)
sum_band : 2.57s CPU 2.64s WALL ( 5 calls)
c_bands : 55.26s CPU 55.85s WALL ( 15 calls)
sum_band : 2.51s CPU 2.52s WALL ( 5 calls)
v_of_rho : 0.12s CPU 0.12s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.81s CPU 0.82s WALL ( 1386 calls)
cegterg : 54.57s CPU 55.36s WALL ( 945 calls)
init_us_2 : 0.76s CPU 0.79s WALL ( 1386 calls)
cegterg : 53.76s CPU 53.76s WALL ( 945 calls)
Called by sum_band:
Called by *egterg:
h_psi : 46.04s CPU 46.71s WALL ( 2075 calls)
g_psi : 0.32s CPU 0.31s WALL ( 1130 calls)
cdiaghg : 0.65s CPU 0.69s WALL ( 1697 calls)
h_psi : 45.34s CPU 45.34s WALL ( 2075 calls)
g_psi : 0.30s CPU 0.30s WALL ( 1130 calls)
cdiaghg : 0.65s CPU 0.67s WALL ( 1697 calls)
Called by h_psi:
add_vuspsi : 3.46s CPU 3.52s WALL ( 2075 calls)
add_vuspsi : 3.43s CPU 3.43s WALL ( 2075 calls)
General routines
calbec : 4.51s CPU 4.57s WALL ( 2390 calls)
fft : 0.05s CPU 0.05s WALL ( 63 calls)
fftw : 28.40s CPU 28.89s WALL ( 66452 calls)
calbec : 4.44s CPU 4.44s WALL ( 2390 calls)
fft : 0.05s CPU 0.04s WALL ( 63 calls)
fftw : 27.93s CPU 27.94s WALL ( 66452 calls)
davcio : 0.00s CPU 0.01s WALL ( 126 calls)
Electric-field routines
h_epsi_set : 10.44s CPU 12.66s WALL ( 15 calls)
h_epsi_apply : 9.99s CPU 10.11s WALL ( 2075 calls)
c_phase_fiel : 1.88s CPU 1.90s WALL ( 4 calls)
h_epsi_set : 9.73s CPU 12.35s WALL ( 15 calls)
h_epsi_apply : 9.87s CPU 9.84s WALL ( 2075 calls)
c_phase_fiel : 1.79s CPU 1.80s WALL ( 4 calls)
PWSCF : 1m13.27s CPU 1m16.73s WALL
PWSCF : 1m11.53s CPU 1m14.80s WALL
This run was terminated on: 12: 4:24 8Jan2016
This run was terminated on: 21:22:22 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

30
test-suite/pw_eval/benchmark.out.SVN.inp=eval_infix-2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 4:24
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:22:23
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -111,7 +111,7 @@
negative rho (up, down): 1.042E-05 0.000E+00
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: 12.4 Mb
@ -165,7 +165,7 @@
negative rho (up, down): 7.079E-06 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
End of self-consistent calculation
@ -190,18 +190,18 @@
Writing output data file pwscf.save
init_run : 0.46s CPU 0.48s WALL ( 1 calls)
electrons : 0.38s CPU 0.40s WALL ( 1 calls)
init_run : 0.46s CPU 0.51s WALL ( 1 calls)
electrons : 0.36s CPU 0.41s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.07s CPU 0.07s WALL ( 5 calls)
sum_band : 0.15s CPU 0.16s WALL ( 5 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
newd : 0.07s CPU 0.08s WALL ( 5 calls)
c_bands : 0.06s CPU 0.07s WALL ( 5 calls)
sum_band : 0.14s CPU 0.17s WALL ( 5 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
newd : 0.07s CPU 0.09s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
Called by c_bands:
@ -213,7 +213,7 @@
addusdens : 0.09s CPU 0.10s WALL ( 5 calls)
Called by *egterg:
h_psi : 0.06s CPU 0.06s WALL ( 26 calls)
h_psi : 0.05s CPU 0.06s WALL ( 26 calls)
s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
@ -223,17 +223,17 @@
General routines
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.11s CPU 0.12s WALL ( 44 calls)
fft : 0.10s CPU 0.12s WALL ( 44 calls)
ffts : 0.00s CPU 0.01s WALL ( 10 calls)
fftw : 0.05s CPU 0.05s WALL ( 111 calls)
interpolate : 0.03s CPU 0.04s WALL ( 10 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.93s CPU 0.99s WALL
PWSCF : 0.91s CPU 1.02s WALL
This run was terminated on: 12: 4:25 8Jan2016
This run was terminated on: 21:22:24 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_eval/benchmark.out.SVN.inp=eval_infix.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 4:25
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:22:24
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -98,9 +98,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.1 Mb
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
@ -192,8 +192,8 @@
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.02s CPU 0.02s WALL ( 1 calls)
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.02s CPU 0.03s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
@ -227,10 +227,10 @@
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.10s CPU 0.13s WALL
PWSCF : 0.10s CPU 0.12s WALL
This run was terminated on: 12: 4:26 8Jan2016
This run was terminated on: 21:22:24 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

84
test-suite/pw_gau-pbe/benchmark.out.SVN.inp=gau-pbe-si111.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 12210:12211M) starts on 15Mar2016 at 9:40:49
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:22:24
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -34,12 +34,12 @@
-0.1250000 -0.8750000 0.1250000 8 1
-0.3750000 0.3750000 0.3750000 9 1
0.3750000 -0.3750000 1.1250000 10 1
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
@ -73,7 +73,7 @@
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -127,9 +127,9 @@
starting charge 7.99901, renormalised to 8.00000
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: 1.4 Mb
per-process dynamical memory: 1.3 Mb
Self-consistent Calculation
@ -213,7 +213,7 @@
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 4.5 Mb
per-process dynamical memory: 3.9 Mb
Self-consistent Calculation
@ -233,7 +233,7 @@
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 1.4
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
@ -289,9 +289,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 4.5 Mb
per-process dynamical memory: 3.9 Mb
Self-consistent Calculation
@ -299,7 +299,7 @@
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 3.1
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
@ -355,9 +355,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.1 secs
per-process dynamical memory: 4.6 Mb
per-process dynamical memory: 3.9 Mb
Self-consistent Calculation
@ -371,7 +371,7 @@
Davidson diagonalization with overlap
ethr = 1.06E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
@ -431,60 +431,60 @@
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -132.96
-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 0.00000000 -0.00090381 0.00 0.00 -132.96
-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 0.00000000 -0.00090381 -0.00 0.00 -132.96
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 1.34s CPU 1.37s WALL ( 4 calls)
stress : 0.05s CPU 0.05s WALL ( 1 calls)
electrons : 1.17s CPU 1.24s WALL ( 4 calls)
stress : 0.06s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 1.28s CPU 1.30s WALL ( 11 calls)
sum_band : 0.04s CPU 0.05s WALL ( 11 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 11 calls)
c_bands : 1.11s CPU 1.17s WALL ( 11 calls)
sum_band : 0.03s CPU 0.03s WALL ( 11 calls)
v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 310 calls)
cegterg : 1.26s CPU 1.29s WALL ( 110 calls)
init_us_2 : 0.02s CPU 0.01s WALL ( 310 calls)
cegterg : 1.10s CPU 1.13s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.16s CPU 1.21s WALL ( 353 calls)
g_psi : 0.01s CPU 0.01s WALL ( 233 calls)
cdiaghg : 0.06s CPU 0.05s WALL ( 293 calls)
h_psi : 1.02s CPU 1.05s WALL ( 353 calls)
g_psi : 0.00s CPU 0.00s WALL ( 233 calls)
cdiaghg : 0.03s CPU 0.04s WALL ( 293 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 353 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 353 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 433 calls)
fft : 0.02s CPU 0.01s WALL ( 124 calls)
fftw : 0.17s CPU 0.20s WALL ( 5488 calls)
fftc : 0.65s CPU 0.65s WALL ( 11496 calls)
fftcw : 0.11s CPU 0.11s WALL ( 3034 calls)
fft : 0.00s CPU 0.01s WALL ( 124 calls)
fftw : 0.14s CPU 0.14s WALL ( 5488 calls)
fftc : 0.41s CPU 0.45s WALL ( 11496 calls)
fftcw : 0.08s CPU 0.08s WALL ( 3034 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines
exx_grid : 0.01s CPU 0.01s WALL ( 1 calls)
exxinit : 0.01s CPU 0.01s WALL ( 4 calls)
vexx : 0.98s CPU 1.01s WALL ( 194 calls)
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.00s CPU 0.01s WALL ( 4 calls)
vexx : 0.87s CPU 0.89s WALL ( 194 calls)
exxenergy : 0.13s CPU 0.13s WALL ( 7 calls)
PWSCF : 1.66s CPU 1.68s WALL
This run was terminated on: 9:40:51 15Mar2016
PWSCF : 1.46s CPU 1.56s WALL
This run was terminated on: 21:22:25 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

88
test-suite/pw_gau-pbe/benchmark.out.SVN.inp=gau-pbe-si222.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 12210:12211M) starts on 15Mar2016 at 9:40:51
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:22:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -72,12 +72,12 @@
0.3750000 0.6250000 0.1250000 7 22
0.3750000 -0.3750000 0.1250000 2 -1
-0.1250000 0.1250000 -0.3750000 4 -1
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
@ -111,7 +111,7 @@
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -165,9 +165,9 @@
starting charge 7.99901, renormalised to 8.00000
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: 1.4 Mb
per-process dynamical memory: 1.3 Mb
Self-consistent Calculation
@ -249,9 +249,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 12.5 Mb
per-process dynamical memory: 11.9 Mb
Self-consistent Calculation
@ -259,19 +259,19 @@
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.7
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 2.1 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 3.0 secs
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.27E-08, avg # of iterations = 1.4
total cpu time spent up to now is 4.3 secs
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
@ -327,9 +327,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 4.6 secs
total cpu time spent up to now is 4.2 secs
per-process dynamical memory: 12.5 Mb
per-process dynamical memory: 11.9 Mb
Self-consistent Calculation
@ -337,13 +337,13 @@
Davidson diagonalization with overlap
ethr = 7.27E-08, avg # of iterations = 3.0
total cpu time spent up to now is 5.9 secs
total cpu time spent up to now is 5.5 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 6.9 secs
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
@ -399,9 +399,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 7.2 secs
total cpu time spent up to now is 6.6 secs
per-process dynamical memory: 12.5 Mb
per-process dynamical memory: 11.9 Mb
Self-consistent Calculation
@ -415,7 +415,7 @@
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 1.8
total cpu time spent up to now is 9.3 secs
total cpu time spent up to now is 8.5 secs
End of self-consistent calculation
@ -475,15 +475,15 @@
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -76.90
-0.00052273 0.00000000 0.00000000 -76.90 0.00 0.00
0.00000000 -0.00052273 0.00000000 0.00 -76.90 0.00
0.00000000 0.00000000 -0.00052273 0.00 0.00 -76.90
-0.00052273 -0.00000000 0.00000000 -76.90 -0.00 0.00
-0.00000000 -0.00052273 -0.00000000 -0.00 -76.90 -0.00
0.00000000 -0.00000000 -0.00052273 0.00 -0.00 -76.90
Writing output data file pwscf.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 8.44s CPU 8.50s WALL ( 4 calls)
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 7.64s CPU 7.76s WALL ( 4 calls)
stress : 0.34s CPU 0.34s WALL ( 1 calls)
Called by init_run:
@ -491,44 +491,44 @@
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 8.36s CPU 8.41s WALL ( 12 calls)
sum_band : 0.05s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
c_bands : 7.56s CPU 7.67s WALL ( 12 calls)
sum_band : 0.04s CPU 0.04s WALL ( 12 calls)
v_of_rho : 0.03s CPU 0.04s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 330 calls)
cegterg : 8.34s CPU 8.40s WALL ( 120 calls)
cegterg : 7.56s CPU 7.59s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 8.27s CPU 8.31s WALL ( 366 calls)
g_psi : 0.00s CPU 0.01s WALL ( 236 calls)
cdiaghg : 0.05s CPU 0.05s WALL ( 306 calls)
h_psi : 7.47s CPU 7.50s WALL ( 366 calls)
g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.04s CPU 0.04s WALL ( 306 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.01s WALL ( 366 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 446 calls)
fft : 0.00s CPU 0.01s WALL ( 135 calls)
fftw : 0.23s CPU 0.21s WALL ( 5828 calls)
fftc : 5.63s CPU 5.65s WALL ( 100288 calls)
fftcw : 0.13s CPU 0.12s WALL ( 3294 calls)
fft : 0.01s CPU 0.01s WALL ( 135 calls)
fftw : 0.14s CPU 0.15s WALL ( 5828 calls)
fftc : 4.04s CPU 4.02s WALL ( 100288 calls)
fftcw : 0.09s CPU 0.09s WALL ( 3294 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines
exx_grid : 0.01s CPU 0.01s WALL ( 1 calls)
exxinit : 0.04s CPU 0.04s WALL ( 4 calls)
vexx : 8.02s CPU 8.10s WALL ( 207 calls)
exxenergy : 0.97s CPU 0.97s WALL ( 7 calls)
PWSCF : 9.90s CPU 9.96s WALL
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.03s WALL ( 4 calls)
vexx : 7.32s CPU 7.34s WALL ( 207 calls)
exxenergy : 0.97s CPU 0.98s WALL ( 7 calls)
This run was terminated on: 9:41: 1 15Mar2016
PWSCF : 9.07s CPU 9.23s WALL
This run was terminated on: 21:22:35 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

92
test-suite/pw_gau-pbe/benchmark.out.SVN.inp=gau-pbe-si444.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 12210:12211M) starts on 15Mar2016 at 9:41: 1
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:22:35
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -88,12 +88,12 @@
-0.3750000 0.3750000 -0.6250000 3 -1
0.3750000 -0.3750000 0.1250000 2 -1
0.1250000 -0.1250000 -0.1250000 1 -1
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
@ -127,7 +127,7 @@
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -183,7 +183,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.4 Mb
per-process dynamical memory: 1.3 Mb
Self-consistent Calculation
@ -203,7 +203,7 @@
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -267,7 +267,7 @@
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 15.9 Mb
per-process dynamical memory: 15.3 Mb
Self-consistent Calculation
@ -275,19 +275,19 @@
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.5
total cpu time spent up to now is 16.4 secs
total cpu time spent up to now is 15.0 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.05E-06, avg # of iterations = 1.0
total cpu time spent up to now is 24.1 secs
total cpu time spent up to now is 21.7 secs
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.5
total cpu time spent up to now is 32.7 secs
total cpu time spent up to now is 28.8 secs
End of self-consistent calculation
@ -343,9 +343,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 35.0 secs
total cpu time spent up to now is 31.0 secs
per-process dynamical memory: 15.9 Mb
per-process dynamical memory: 15.3 Mb
Self-consistent Calculation
@ -353,13 +353,13 @@
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 3.0
total cpu time spent up to now is 46.0 secs
total cpu time spent up to now is 40.7 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 53.4 secs
total cpu time spent up to now is 47.5 secs
End of self-consistent calculation
@ -415,9 +415,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 55.6 secs
total cpu time spent up to now is 49.7 secs
per-process dynamical memory: 15.9 Mb
per-process dynamical memory: 15.3 Mb
Self-consistent Calculation
@ -431,7 +431,7 @@
Davidson diagonalization with overlap
ethr = 2.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 71.9 secs
total cpu time spent up to now is 64.4 secs
End of self-consistent calculation
@ -492,59 +492,59 @@
total stress (Ry/bohr**3) (kbar) P= -75.21
-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 0.00000000 -0.00051129 0.00 0.00 -75.21
0.00000000 -0.00051129 -0.00000000 0.00 -75.21 -0.00
0.00000000 -0.00000000 -0.00051129 0.00 -0.00 -75.21
Writing output data file pwscf.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 64.78s CPU 66.21s WALL ( 4 calls)
stress : 2.65s CPU 2.68s WALL ( 1 calls)
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 58.45s CPU 58.75s WALL ( 4 calls)
stress : 2.63s CPU 2.63s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 64.70s CPU 66.13s WALL ( 12 calls)
sum_band : 0.05s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls)
c_bands : 58.37s CPU 58.68s WALL ( 12 calls)
sum_band : 0.04s CPU 0.04s WALL ( 12 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 330 calls)
cegterg : 64.68s CPU 66.12s WALL ( 120 calls)
init_us_2 : 0.01s CPU 0.02s WALL ( 330 calls)
cegterg : 58.37s CPU 58.63s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 64.60s CPU 66.02s WALL ( 366 calls)
g_psi : 0.01s CPU 0.01s WALL ( 236 calls)
cdiaghg : 0.03s CPU 0.06s WALL ( 306 calls)
h_psi : 58.28s CPU 58.54s WALL ( 366 calls)
g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
cdiaghg : 0.04s CPU 0.04s WALL ( 306 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.01s WALL ( 366 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 366 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 446 calls)
fft : 0.01s CPU 0.01s WALL ( 135 calls)
fftw : 0.22s CPU 0.22s WALL ( 5816 calls)
fftc : 45.46s CPU 46.46s WALL ( 799232 calls)
fftcw : 0.09s CPU 0.13s WALL ( 3282 calls)
calbec : 0.01s CPU 0.01s WALL ( 446 calls)
fft : 0.00s CPU 0.01s WALL ( 135 calls)
fftw : 0.14s CPU 0.15s WALL ( 5816 calls)
fftc : 32.16s CPU 32.39s WALL ( 799232 calls)
fftcw : 0.08s CPU 0.09s WALL ( 3282 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines
exx_grid : 0.02s CPU 0.02s WALL ( 1 calls)
exxinit : 0.03s CPU 0.04s WALL ( 4 calls)
vexx : 64.35s CPU 65.80s WALL ( 207 calls)
exxenergy : 7.62s CPU 7.74s WALL ( 7 calls)
PWSCF : 1m15.20s CPU 1m16.80s WALL
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.03s WALL ( 4 calls)
vexx : 58.12s CPU 58.38s WALL ( 207 calls)
exxenergy : 7.77s CPU 7.79s WALL ( 7 calls)
This run was terminated on: 9:42:18 15Mar2016
PWSCF : 1m 8.96s CPU 1m 9.38s WALL
This run was terminated on: 21:23:44 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

104
test-suite/pw_hse/benchmark.out.SVN.inp=hse-si111.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 12210:12211M) starts on 14Mar2016 at 21:57:39
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:23:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -34,12 +34,12 @@
-0.1250000 -0.8750000 0.1250000 8 1
-0.3750000 0.3750000 0.3750000 9 1
0.3750000 -0.3750000 1.1250000 10 1
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
@ -73,7 +73,7 @@
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -127,9 +127,9 @@
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.4 Mb
per-process dynamical memory: 1.3 Mb
Self-consistent Calculation
@ -143,25 +143,25 @@
Davidson diagonalization with overlap
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 0.1 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.1 secs
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.2 secs
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 2.4
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
@ -211,9 +211,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 4.5 Mb
per-process dynamical memory: 3.9 Mb
Self-consistent Calculation
@ -221,19 +221,19 @@
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.8
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 0.5 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-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 0.6 secs
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-08, avg # of iterations = 1.5
total cpu time spent up to now is 2.0 secs
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
@ -289,9 +289,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 4.5 Mb
per-process dynamical memory: 3.9 Mb
Self-consistent Calculation
@ -299,7 +299,7 @@
Davidson diagonalization with overlap
ethr = 2.86E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
@ -355,9 +355,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.4 secs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 4.6 Mb
per-process dynamical memory: 3.9 Mb
Self-consistent Calculation
@ -371,7 +371,7 @@
Davidson diagonalization with overlap
ethr = 2.97E-10, avg # of iterations = 1.8
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
@ -433,58 +433,58 @@
total stress (Ry/bohr**3) (kbar) P= -64.22
-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 0.00000000 -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
init_run : 0.05s CPU 0.32s WALL ( 1 calls)
electrons : 1.54s CPU 1.69s WALL ( 4 calls)
stress : 0.09s CPU 0.16s WALL ( 1 calls)
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 1.12s CPU 1.14s WALL ( 4 calls)
stress : 0.06s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.21s WALL ( 1 calls)
potinit : 0.00s CPU 0.05s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 1.45s CPU 1.52s WALL ( 11 calls)
sum_band : 0.04s CPU 0.05s WALL ( 11 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.03s WALL ( 11 calls)
c_bands : 1.04s CPU 1.06s WALL ( 11 calls)
sum_band : 0.03s CPU 0.03s WALL ( 11 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 310 calls)
cegterg : 1.44s CPU 1.51s WALL ( 110 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 310 calls)
cegterg : 1.04s CPU 1.05s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.33s CPU 1.41s WALL ( 346 calls)
g_psi : 0.01s CPU 0.01s WALL ( 226 calls)
cdiaghg : 0.08s CPU 0.25s WALL ( 286 calls)
h_psi : 0.96s CPU 0.97s WALL ( 346 calls)
g_psi : 0.00s CPU 0.00s WALL ( 226 calls)
cdiaghg : 0.03s CPU 0.04s WALL ( 286 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 346 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 346 calls)
General routines
calbec : 0.00s CPU 0.05s WALL ( 426 calls)
fft : 0.00s CPU 0.04s WALL ( 124 calls)
fftw : 0.29s CPU 0.24s WALL ( 5440 calls)
fftc : 0.64s CPU 0.65s WALL ( 11304 calls)
fftcw : 0.11s CPU 0.11s WALL ( 2986 calls)
calbec : 0.00s CPU 0.01s WALL ( 426 calls)
fft : 0.01s CPU 0.01s WALL ( 124 calls)
fftw : 0.15s CPU 0.14s WALL ( 5440 calls)
fftc : 0.45s CPU 0.45s WALL ( 11304 calls)
fftcw : 0.08s CPU 0.08s WALL ( 2986 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines
exx_grid : 0.02s CPU 0.02s WALL ( 1 calls)
exxinit : 0.02s CPU 0.02s WALL ( 4 calls)
vexx : 1.04s CPU 1.12s WALL ( 187 calls)
exxenergy : 0.16s CPU 0.17s WALL ( 7 calls)
PWSCF : 2.02s CPU 3.12s WALL
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.01s CPU 0.01s WALL ( 4 calls)
vexx : 0.80s CPU 0.81s WALL ( 187 calls)
exxenergy : 0.12s CPU 0.12s WALL ( 7 calls)
This run was terminated on: 21:57:42 14Mar2016
PWSCF : 1.41s CPU 1.44s WALL
This run was terminated on: 21:23:46 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

78
test-suite/pw_hse/benchmark.out.SVN.inp=hse-si222.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 12210:12211M) starts on 14Mar2016 at 21:57:42
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:23:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -72,12 +72,12 @@
0.3750000 0.6250000 0.1250000 7 22
0.3750000 -0.3750000 0.1250000 2 -1
-0.1250000 0.1250000 -0.3750000 4 -1
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
@ -111,7 +111,7 @@
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -167,7 +167,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.4 Mb
per-process dynamical memory: 1.3 Mb
Self-consistent Calculation
@ -181,7 +181,7 @@
Davidson diagonalization with overlap
ethr = 8.08E-04, 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
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -251,7 +251,7 @@
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 12.5 Mb
per-process dynamical memory: 11.9 Mb
Self-consistent Calculation
@ -259,19 +259,19 @@
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.6
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 2.0 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 2.8 secs
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 4.8 secs
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
@ -327,9 +327,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 5.2 secs
total cpu time spent up to now is 3.9 secs
per-process dynamical memory: 12.5 Mb
per-process dynamical memory: 11.9 Mb
Self-consistent Calculation
@ -337,7 +337,7 @@
Davidson diagonalization with overlap
ethr = 3.84E-08, avg # of iterations = 3.0
total cpu time spent up to now is 6.7 secs
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
@ -398,59 +398,59 @@
total stress (Ry/bohr**3) (kbar) P= -21.31
-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 0.00000000 -0.00014490 0.00 0.00 -21.31
0.00000000 -0.00014490 -0.00000000 0.00 -21.31 -0.00
0.00000000 -0.00000000 -0.00014490 0.00 -0.00 -21.31
Writing output data file pwscf.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 6.04s CPU 6.08s WALL ( 3 calls)
stress : 0.38s CPU 0.37s WALL ( 1 calls)
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 4.37s CPU 4.52s WALL ( 3 calls)
stress : 0.29s CPU 0.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 5.94s CPU 6.00s WALL ( 9 calls)
sum_band : 0.04s CPU 0.04s WALL ( 9 calls)
v_of_rho : 0.05s CPU 0.04s WALL ( 10 calls)
c_bands : 4.31s CPU 4.42s WALL ( 9 calls)
sum_band : 0.03s CPU 0.03s WALL ( 9 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 250 calls)
cegterg : 5.93s CPU 5.96s WALL ( 90 calls)
cegterg : 4.30s CPU 4.33s WALL ( 90 calls)
Called by sum_band:
Called by *egterg:
h_psi : 5.88s CPU 5.90s WALL ( 285 calls)
h_psi : 4.23s CPU 4.26s WALL ( 285 calls)
g_psi : 0.00s CPU 0.00s WALL ( 185 calls)
cdiaghg : 0.03s CPU 0.04s WALL ( 245 calls)
cdiaghg : 0.03s CPU 0.03s WALL ( 245 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.00s WALL ( 285 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 285 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 345 calls)
fft : 0.01s CPU 0.01s WALL ( 112 calls)
fftw : 0.19s CPU 0.17s WALL ( 4544 calls)
fftc : 3.61s CPU 3.61s WALL ( 64320 calls)
fftcw : 0.04s CPU 0.08s WALL ( 2130 calls)
fft : 0.00s CPU 0.00s WALL ( 112 calls)
fftw : 0.12s CPU 0.12s WALL ( 4544 calls)
fftc : 2.54s CPU 2.57s WALL ( 64320 calls)
fftcw : 0.05s CPU 0.06s WALL ( 2130 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines
exx_grid : 0.01s CPU 0.01s WALL ( 1 calls)
exxinit : 0.03s CPU 0.03s WALL ( 3 calls)
vexx : 5.68s CPU 5.73s WALL ( 126 calls)
exxenergy : 0.87s CPU 0.88s WALL ( 5 calls)
PWSCF : 7.43s CPU 7.49s WALL
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.03s WALL ( 3 calls)
vexx : 4.10s CPU 4.13s WALL ( 126 calls)
exxenergy : 0.58s CPU 0.60s WALL ( 5 calls)
This run was terminated on: 21:57:50 14Mar2016
PWSCF : 5.37s CPU 5.57s WALL
This run was terminated on: 21:23:52 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

92
test-suite/pw_hse/benchmark.out.SVN.inp=hse-si444.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 12210:12211M) starts on 14Mar2016 at 21:57:50
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:23:52
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -88,12 +88,12 @@
-0.3750000 0.3750000 -0.6250000 3 -1
0.3750000 -0.3750000 0.1250000 2 -1
0.1250000 -0.1250000 -0.1250000 1 -1
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
@ -127,7 +127,7 @@
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -183,7 +183,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.4 Mb
per-process dynamical memory: 1.3 Mb
Self-consistent Calculation
@ -203,7 +203,7 @@
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
@ -265,9 +265,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 15.9 Mb
per-process dynamical memory: 15.3 Mb
Self-consistent Calculation
@ -275,19 +275,19 @@
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.8
total cpu time spent up to now is 18.6 secs
total cpu time spent up to now is 13.9 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.16E-07, avg # of iterations = 1.0
total cpu time spent up to now is 27.0 secs
total cpu time spent up to now is 20.1 secs
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 35.4 secs
total cpu time spent up to now is 26.3 secs
End of self-consistent calculation
@ -343,9 +343,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 38.1 secs
total cpu time spent up to now is 28.3 secs
per-process dynamical memory: 15.9 Mb
per-process dynamical memory: 15.3 Mb
Self-consistent Calculation
@ -353,13 +353,13 @@
Davidson diagonalization with overlap
ethr = 5.72E-08, avg # of iterations = 3.0
total cpu time spent up to now is 50.1 secs
total cpu time spent up to now is 37.1 secs
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.03E-08, avg # of iterations = 1.0
total cpu time spent up to now is 58.6 secs
total cpu time spent up to now is 43.4 secs
End of self-consistent calculation
@ -415,9 +415,9 @@
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 61.3 secs
total cpu time spent up to now is 45.3 secs
per-process dynamical memory: 15.9 Mb
per-process dynamical memory: 15.3 Mb
Self-consistent Calculation
@ -431,7 +431,7 @@
Davidson diagonalization with overlap
ethr = 9.36E-10, avg # of iterations = 2.0
total cpu time spent up to now is 79.5 secs
total cpu time spent up to now is 58.8 secs
End of self-consistent calculation
@ -491,60 +491,60 @@
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -13.75
-0.00009346 0.00000000 0.00000000 -13.75 0.00 0.00
0.00000000 -0.00009346 0.00000000 0.00 -13.75 0.00
-0.00009346 -0.00000000 0.00000000 -13.75 -0.00 0.00
-0.00000000 -0.00009346 0.00000000 -0.00 -13.75 0.00
0.00000000 0.00000000 -0.00009346 0.00 0.00 -13.75
Writing output data file pwscf.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 72.35s CPU 72.72s WALL ( 4 calls)
stress : 2.87s CPU 2.89s WALL ( 1 calls)
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 53.52s CPU 53.77s WALL ( 4 calls)
stress : 2.30s CPU 2.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 72.26s CPU 72.63s WALL ( 12 calls)
sum_band : 0.05s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls)
c_bands : 53.42s CPU 53.68s WALL ( 12 calls)
sum_band : 0.04s CPU 0.04s WALL ( 12 calls)
v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 330 calls)
cegterg : 72.25s CPU 72.62s WALL ( 120 calls)
init_us_2 : 0.01s CPU 0.02s WALL ( 330 calls)
cegterg : 53.41s CPU 53.66s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 72.15s CPU 72.53s WALL ( 365 calls)
g_psi : 0.00s CPU 0.01s WALL ( 235 calls)
cdiaghg : 0.07s CPU 0.05s WALL ( 305 calls)
h_psi : 53.34s CPU 53.57s WALL ( 365 calls)
g_psi : 0.00s CPU 0.00s WALL ( 235 calls)
cdiaghg : 0.04s CPU 0.04s WALL ( 305 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.01s WALL ( 365 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 365 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 445 calls)
fft : 0.02s CPU 0.01s WALL ( 135 calls)
fftw : 0.17s CPU 0.21s WALL ( 5810 calls)
fftc : 43.80s CPU 44.60s WALL ( 797696 calls)
fftcw : 0.12s CPU 0.12s WALL ( 3276 calls)
fft : 0.01s CPU 0.01s WALL ( 135 calls)
fftw : 0.15s CPU 0.15s WALL ( 5810 calls)
fftc : 32.32s CPU 32.14s WALL ( 797696 calls)
fftcw : 0.07s CPU 0.09s WALL ( 3276 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
EXX routines
exx_grid : 0.02s CPU 0.02s WALL ( 1 calls)
exxinit : 0.05s CPU 0.05s WALL ( 4 calls)
vexx : 71.94s CPU 72.32s WALL ( 206 calls)
exxenergy : 9.38s CPU 9.40s WALL ( 7 calls)
PWSCF : 1m24.81s CPU 1m25.54s WALL
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.04s CPU 0.04s WALL ( 4 calls)
vexx : 53.17s CPU 53.41s WALL ( 206 calls)
exxenergy : 6.88s CPU 6.90s WALL ( 7 calls)
This run was terminated on: 21:59:15 14Mar2016
PWSCF : 1m 2.84s CPU 1m 3.22s WALL
This run was terminated on: 21:24:55 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

170
test-suite/pw_langevin/benchmark.out.SVN.inp=langevin.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7: 0
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:24:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -108,7 +108,7 @@
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
@ -116,7 +116,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.3 secs
total energy = -2.47830616 Ry
Harris-Foulkes estimate = -2.59810230 Ry
@ -136,7 +136,7 @@
Davidson diagonalization with overlap
ethr = 7.79E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.4 secs
total energy = -2.41848701 Ry
Harris-Foulkes estimate = -2.41460200 Ry
@ -166,7 +166,7 @@
Davidson diagonalization with overlap
ethr = 4.07E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.6 secs
total energy = -2.41482111 Ry
Harris-Foulkes estimate = -2.41488335 Ry
@ -186,7 +186,7 @@
Davidson diagonalization with overlap
ethr = 7.70E-08, 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 = -2.41483317 Ry
Harris-Foulkes estimate = -2.41483356 Ry
@ -238,9 +238,9 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
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: 4.8 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -248,7 +248,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 1.0 secs
total energy = -2.41425391 Ry
Harris-Foulkes estimate = -2.41436340 Ry
@ -258,7 +258,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap
ethr = 1.99E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 1.0 secs
total energy = -2.41419994 Ry
Harris-Foulkes estimate = -2.41426255 Ry
@ -268,7 +268,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap
ethr = 6.66E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 1.1 secs
total energy = -2.41421594 Ry
Harris-Foulkes estimate = -2.41421540 Ry
@ -278,7 +278,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap
ethr = 4.71E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
@ -317,9 +317,9 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
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: 4.8 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -327,7 +327,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Davidson diagonalization with overlap
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 1.3 secs
total energy = -2.41473632 Ry
Harris-Foulkes estimate = -2.41477268 Ry
@ -337,7 +337,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Davidson diagonalization with overlap
ethr = 6.66E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.4 secs
total energy = -2.41471784 Ry
Harris-Foulkes estimate = -2.41473913 Ry
@ -347,7 +347,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Davidson diagonalization with overlap
ethr = 2.25E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 1.4 secs
total energy = -2.41472327 Ry
Harris-Foulkes estimate = -2.41472311 Ry
@ -357,7 +357,7 @@ H 1.500000000 1.500000000 2.095867149 0 0 1
Davidson diagonalization with overlap
ethr = 1.43E-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 1.5 secs
End of self-consistent calculation
@ -396,9 +396,9 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Writing output data file pwscf.save
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 1.6 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -406,7 +406,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, 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 = -2.41477392 Ry
Harris-Foulkes estimate = -2.41477523 Ry
@ -416,7 +416,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Davidson diagonalization with overlap
ethr = 2.39E-07, 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
total energy = -2.41477327 Ry
Harris-Foulkes estimate = -2.41477402 Ry
@ -426,7 +426,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Davidson diagonalization with overlap
ethr = 8.03E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.7 secs
total energy = -2.41477346 Ry
Harris-Foulkes estimate = -2.41477345 Ry
@ -436,7 +436,7 @@ H 1.500000000 1.500000000 2.097303672 0 0 1
Davidson diagonalization with overlap
ethr = 5.35E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
@ -475,9 +475,9 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 1.9 secs
per-process dynamical memory: 4.8 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -485,7 +485,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap
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 2.0 secs
total energy = -2.40247168 Ry
Harris-Foulkes estimate = -2.40479689 Ry
@ -495,7 +495,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap
ethr = 4.24E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 2.0 secs
total energy = -2.40122566 Ry
Harris-Foulkes estimate = -2.40264499 Ry
@ -505,7 +505,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap
ethr = 1.44E-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 2.1 secs
total energy = -2.40159059 Ry
Harris-Foulkes estimate = -2.40158281 Ry
@ -515,7 +515,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap
ethr = 7.61E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total cpu time spent up to now is 2.1 secs
total energy = -2.40159082 Ry
Harris-Foulkes estimate = -2.40159245 Ry
@ -525,7 +525,7 @@ H 1.500000000 1.500000000 2.153572830 0 0 1
Davidson diagonalization with overlap
ethr = 2.84E-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 2.2 secs
End of self-consistent calculation
@ -564,9 +564,9 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Writing output data file pwscf.save
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 2.3 secs
per-process dynamical memory: 4.8 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -574,7 +574,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap
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 2.3 secs
total energy = -2.41372364 Ry
Harris-Foulkes estimate = -2.41842662 Ry
@ -584,7 +584,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap
ethr = 8.12E-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 2.4 secs
total energy = -2.41168774 Ry
Harris-Foulkes estimate = -2.41412591 Ry
@ -594,7 +594,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap
ethr = 2.64E-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 2.4 secs
total energy = -2.41231593 Ry
Harris-Foulkes estimate = -2.41228837 Ry
@ -604,7 +604,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap
ethr = 2.77E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 2.5 secs
total energy = -2.41231711 Ry
Harris-Foulkes estimate = -2.41231761 Ry
@ -614,7 +614,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap
ethr = 3.76E-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 2.5 secs
total energy = -2.41231946 Ry
Harris-Foulkes estimate = -2.41231789 Ry
@ -624,7 +624,7 @@ H 1.500000000 1.500000000 2.074100927 0 0 1
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
@ -663,9 +663,9 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Writing output data file pwscf.save
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 2.7 secs
per-process dynamical memory: 4.8 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -673,7 +673,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap
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 2.7 secs
total energy = -2.41351683 Ry
Harris-Foulkes estimate = -2.41501510 Ry
@ -683,7 +683,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap
ethr = 2.76E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
total cpu time spent up to now is 2.8 secs
total energy = -2.41271418 Ry
Harris-Foulkes estimate = -2.41362784 Ry
@ -693,7 +693,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap
ethr = 9.42E-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 2.8 secs
total energy = -2.41294655 Ry
Harris-Foulkes estimate = -2.41294105 Ry
@ -703,7 +703,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap
ethr = 4.98E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.9 secs
total energy = -2.41294738 Ry
Harris-Foulkes estimate = -2.41294732 Ry
@ -713,7 +713,7 @@ H 1.500000000 1.500000000 2.122530245 0 0 1
Davidson diagonalization with overlap
ethr = 1.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
@ -752,9 +752,9 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 4.8 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -762,7 +762,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.0 secs
total cpu time spent up to now is 3.2 secs
total energy = -2.40807627 Ry
Harris-Foulkes estimate = -2.41130318 Ry
@ -772,7 +772,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap
ethr = 5.70E-04, 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
total energy = -2.40661469 Ry
Harris-Foulkes estimate = -2.40834170 Ry
@ -782,7 +782,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 3.3 secs
total energy = -2.40705321 Ry
Harris-Foulkes estimate = -2.40703474 Ry
@ -792,7 +792,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap
ethr = 1.79E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 3.3 secs
total energy = -2.40705470 Ry
Harris-Foulkes estimate = -2.40705411 Ry
@ -802,7 +802,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap
ethr = 2.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 3.4 secs
total energy = -2.40705633 Ry
Harris-Foulkes estimate = -2.40705510 Ry
@ -812,7 +812,7 @@ H 1.500000000 1.500000000 2.051191213 0 0 1
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 3.4 secs
End of self-consistent calculation
@ -851,9 +851,9 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 3.5 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -861,7 +861,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total cpu time spent up to now is 3.6 secs
total energy = -2.40750230 Ry
Harris-Foulkes estimate = -2.40750361 Ry
@ -871,7 +871,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Davidson diagonalization with overlap
ethr = 2.45E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total cpu time spent up to now is 3.6 secs
total energy = -2.40750162 Ry
Harris-Foulkes estimate = -2.40750240 Ry
@ -881,7 +881,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Davidson diagonalization with overlap
ethr = 8.37E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 3.7 secs
total energy = -2.40750181 Ry
Harris-Foulkes estimate = -2.40750181 Ry
@ -891,7 +891,7 @@ H 1.500000000 1.500000000 2.052797278 0 0 1
Davidson diagonalization with overlap
ethr = 5.08E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
@ -930,9 +930,9 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 3.8 secs
per-process dynamical memory: 4.8 Mb
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
@ -940,7 +940,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 3.9 secs
total energy = -2.41361029 Ry
Harris-Foulkes estimate = -2.41405288 Ry
@ -950,7 +950,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap
ethr = 8.24E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 4.0 secs
total energy = -2.41337544 Ry
Harris-Foulkes estimate = -2.41364306 Ry
@ -960,7 +960,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap
ethr = 2.82E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 4.0 secs
total energy = -2.41344265 Ry
Harris-Foulkes estimate = -2.41344073 Ry
@ -970,7 +970,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total cpu time spent up to now is 4.1 secs
total energy = -2.41344311 Ry
Harris-Foulkes estimate = -2.41344274 Ry
@ -980,7 +980,7 @@ H 1.500000000 1.500000000 2.081375002 0 0 1
Davidson diagonalization with overlap
ethr = 7.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total cpu time spent up to now is 4.1 secs
End of self-consistent calculation
@ -1022,52 +1022,52 @@ H 1.500000000 1.500000000 2.106390024 0 0 1
Writing output data file pwscf.save
init_run : 0.13s CPU 0.13s WALL ( 1 calls)
electrons : 2.70s CPU 2.77s WALL ( 10 calls)
init_run : 0.12s CPU 0.14s WALL ( 1 calls)
electrons : 2.74s CPU 2.95s WALL ( 10 calls)
update_pot : 0.54s CPU 0.55s WALL ( 9 calls)
forces : 0.19s CPU 0.19s WALL ( 10 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 0.63s CPU 0.64s WALL ( 52 calls)
sum_band : 0.32s CPU 0.33s WALL ( 52 calls)
v_of_rho : 1.80s CPU 1.82s WALL ( 62 calls)
newd : 0.09s CPU 0.08s WALL ( 62 calls)
mix_rho : 0.09s CPU 0.09s WALL ( 52 calls)
c_bands : 0.64s CPU 0.66s WALL ( 52 calls)
sum_band : 0.32s CPU 0.34s WALL ( 52 calls)
v_of_rho : 1.80s CPU 1.86s WALL ( 62 calls)
newd : 0.08s CPU 0.08s WALL ( 62 calls)
mix_rho : 0.10s CPU 0.10s WALL ( 52 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 105 calls)
regterg : 0.63s CPU 0.64s WALL ( 52 calls)
regterg : 0.63s CPU 0.65s WALL ( 52 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls)
addusdens : 0.06s CPU 0.07s WALL ( 52 calls)
addusdens : 0.07s CPU 0.07s WALL ( 52 calls)
Called by *egterg:
h_psi : 0.38s CPU 0.40s WALL ( 128 calls)
h_psi : 0.40s CPU 0.41s WALL ( 128 calls)
s_psi : 0.00s CPU 0.00s WALL ( 128 calls)
g_psi : 0.01s CPU 0.01s WALL ( 75 calls)
rdiaghg : 0.06s CPU 0.07s WALL ( 118 calls)
g_psi : 0.00s CPU 0.01s WALL ( 75 calls)
rdiaghg : 0.05s CPU 0.07s WALL ( 118 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 128 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 220 calls)
fft : 0.90s CPU 0.88s WALL ( 981 calls)
fft : 0.87s CPU 0.90s WALL ( 981 calls)
ffts : 0.02s CPU 0.02s WALL ( 114 calls)
fftw : 0.39s CPU 0.40s WALL ( 2890 calls)
interpolate : 0.13s CPU 0.14s WALL ( 114 calls)
fftw : 0.41s CPU 0.41s WALL ( 2890 calls)
interpolate : 0.14s CPU 0.14s WALL ( 114 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
PWSCF : 3.79s CPU 3.95s WALL
PWSCF : 3.81s CPU 4.15s WALL
This run was terminated on: 12: 7: 4 8Jan2016
This run was terminated on: 21:24:59 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

130
test-suite/pw_langevin/benchmark.out.SVN.inp=langevin_smc.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7: 4
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:24:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -116,7 +116,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
total energy = -2.47830616 Ry
Harris-Foulkes estimate = -2.59810230 Ry
@ -136,7 +136,7 @@
Davidson diagonalization with overlap
ethr = 7.79E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
total energy = -2.41848701 Ry
Harris-Foulkes estimate = -2.41460200 Ry
@ -156,7 +156,7 @@
Davidson diagonalization with overlap
ethr = 1.40E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.4 secs
total energy = -2.41483195 Ry
Harris-Foulkes estimate = -2.41486029 Ry
@ -176,7 +176,7 @@
Davidson diagonalization with overlap
ethr = 4.07E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 0.5 secs
total energy = -2.41483355 Ry
Harris-Foulkes estimate = -2.41483324 Ry
@ -196,7 +196,7 @@
Davidson diagonalization with overlap
ethr = 5.73E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
@ -258,7 +258,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap
ethr = 1.99E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 1.0 secs
total energy = -2.41419994 Ry
Harris-Foulkes estimate = -2.41426255 Ry
@ -278,7 +278,7 @@ H 1.500000000 1.500000000 2.088213619 0 0 1
Davidson diagonalization with overlap
ethr = 4.71E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
@ -326,7 +326,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
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: 4.8 Mb
@ -346,7 +346,7 @@ H 1.500000000 1.500000000 2.071329858 0 0 1
Davidson diagonalization with overlap
ethr = 3.08E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.3 secs
total energy = -2.41179278 Ry
Harris-Foulkes estimate = -2.41188950 Ry
@ -426,7 +426,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
@ -444,7 +444,7 @@ H 1.500000000 1.500000000 2.111242310 0 0 1
Davidson diagonalization with overlap
ethr = 1.81E-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 1.7 secs
total energy = -2.41428853 Ry
Harris-Foulkes estimate = -2.41488307 Ry
@ -524,7 +524,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
total cpu time spent up to now is 1.9 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
@ -542,7 +542,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap
ethr = 3.01E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 2.0 secs
total energy = -2.40891055 Ry
Harris-Foulkes estimate = -2.40983441 Ry
@ -562,7 +562,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap
ethr = 8.55E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 2.1 secs
total energy = -2.40914624 Ry
Harris-Foulkes estimate = -2.40914542 Ry
@ -582,7 +582,7 @@ H 1.500000000 1.500000000 2.059119516 0 0 1
Davidson diagonalization with overlap
ethr = 6.12E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
@ -630,7 +630,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.4 secs
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 4.8 Mb
@ -640,7 +640,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 2.4 secs
total energy = -2.41140649 Ry
Harris-Foulkes estimate = -2.41145999 Ry
@ -650,7 +650,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Davidson diagonalization with overlap
ethr = 9.94E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 2.4 secs
total energy = -2.41137867 Ry
Harris-Foulkes estimate = -2.41141051 Ry
@ -660,7 +660,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Davidson diagonalization with overlap
ethr = 3.39E-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 2.5 secs
total energy = -2.41138667 Ry
Harris-Foulkes estimate = -2.41138642 Ry
@ -670,7 +670,7 @@ H 1.500000000 1.500000000 2.069115020 0 0 1
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
@ -728,7 +728,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.7 secs
total energy = -2.41506806 Ry
Harris-Foulkes estimate = -2.41569750 Ry
@ -738,7 +738,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap
ethr = 1.16E-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 2.8 secs
total energy = -2.41473601 Ry
Harris-Foulkes estimate = -2.41511513 Ry
@ -748,7 +748,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap
ethr = 3.96E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 2.8 secs
total energy = -2.41483205 Ry
Harris-Foulkes estimate = -2.41482945 Ry
@ -758,7 +758,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap
ethr = 2.21E-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 2.9 secs
total energy = -2.41483263 Ry
Harris-Foulkes estimate = -2.41483221 Ry
@ -768,7 +768,7 @@ H 1.500000000 1.500000000 2.101570160 0 0 1
Davidson diagonalization with overlap
ethr = 1.65E-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 2.9 secs
End of self-consistent calculation
@ -816,7 +816,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 3.0 secs
per-process dynamical memory: 4.8 Mb
@ -826,7 +826,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.2 secs
total cpu time spent up to now is 3.1 secs
total energy = -2.41267316 Ry
Harris-Foulkes estimate = -2.41304400 Ry
@ -836,7 +836,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap
ethr = 6.74E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 3.2 secs
total energy = -2.41248327 Ry
Harris-Foulkes estimate = -2.41270176 Ry
@ -846,7 +846,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap
ethr = 2.27E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 3.2 secs
total energy = -2.41253942 Ry
Harris-Foulkes estimate = -2.41253787 Ry
@ -856,7 +856,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total cpu time spent up to now is 3.3 secs
total energy = -2.41253975 Ry
Harris-Foulkes estimate = -2.41253949 Ry
@ -866,7 +866,7 @@ H 1.500000000 1.500000000 2.124608548 0 0 1
Davidson diagonalization with overlap
ethr = 5.33E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
@ -914,7 +914,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 3.4 secs
per-process dynamical memory: 4.8 Mb
@ -924,7 +924,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.6 secs
total cpu time spent up to now is 3.5 secs
total energy = -2.41491477 Ry
Harris-Foulkes estimate = -2.41549547 Ry
@ -934,7 +934,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap
ethr = 1.04E-04, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 3.5 secs
total energy = -2.41463911 Ry
Harris-Foulkes estimate = -2.41496190 Ry
@ -944,7 +944,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap
ethr = 3.44E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total cpu time spent up to now is 3.6 secs
total energy = -2.41472224 Ry
Harris-Foulkes estimate = -2.41471930 Ry
@ -954,7 +954,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap
ethr = 2.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 3.6 secs
total energy = -2.41472269 Ry
Harris-Foulkes estimate = -2.41472229 Ry
@ -964,7 +964,7 @@ H 1.500000000 1.500000000 2.095862870 0 0 1
Davidson diagonalization with overlap
ethr = 8.17E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
@ -1012,9 +1012,9 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.0 secs
total cpu time spent up to now is 3.8 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
@ -1022,7 +1022,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
total cpu time spent up to now is 3.8 secs
total energy = -2.41481686 Ry
Harris-Foulkes estimate = -2.41482344 Ry
@ -1032,7 +1032,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Davidson diagonalization with overlap
ethr = 1.20E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 3.9 secs
total energy = -2.41481356 Ry
Harris-Foulkes estimate = -2.41481738 Ry
@ -1042,7 +1042,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Davidson diagonalization with overlap
ethr = 4.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 4.0 secs
total energy = -2.41481453 Ry
Harris-Foulkes estimate = -2.41481450 Ry
@ -1052,7 +1052,7 @@ H 1.500000000 1.500000000 2.099065985 0 0 1
Davidson diagonalization with overlap
ethr = 2.64E-09, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
total cpu time spent up to now is 4.0 secs
End of self-consistent calculation
@ -1103,52 +1103,52 @@ H 1.500000000 1.500000000 2.098766495 0 0 1
Writing output data file pwscf.save
init_run : 0.13s CPU 0.14s WALL ( 1 calls)
electrons : 2.71s CPU 3.01s WALL ( 10 calls)
update_pot : 0.53s CPU 0.54s WALL ( 9 calls)
forces : 0.18s CPU 0.19s WALL ( 10 calls)
init_run : 0.13s CPU 0.13s WALL ( 1 calls)
electrons : 2.71s CPU 2.90s WALL ( 10 calls)
update_pot : 0.54s CPU 0.57s WALL ( 9 calls)
forces : 0.19s CPU 0.19s WALL ( 10 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 0.63s CPU 0.76s WALL ( 52 calls)
sum_band : 0.30s CPU 0.33s WALL ( 52 calls)
v_of_rho : 1.79s CPU 1.83s WALL ( 62 calls)
c_bands : 0.63s CPU 0.70s WALL ( 52 calls)
sum_band : 0.30s CPU 0.32s WALL ( 52 calls)
v_of_rho : 1.78s CPU 1.82s WALL ( 62 calls)
newd : 0.08s CPU 0.08s WALL ( 62 calls)
mix_rho : 0.10s CPU 0.10s WALL ( 52 calls)
mix_rho : 0.10s CPU 0.09s WALL ( 52 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 105 calls)
regterg : 0.61s CPU 0.64s WALL ( 52 calls)
regterg : 0.61s CPU 0.63s WALL ( 52 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls)
addusdens : 0.06s CPU 0.07s WALL ( 52 calls)
addusdens : 0.07s CPU 0.07s WALL ( 52 calls)
Called by *egterg:
h_psi : 0.38s CPU 0.40s WALL ( 129 calls)
s_psi : 0.00s CPU 0.00s WALL ( 129 calls)
g_psi : 0.01s CPU 0.01s WALL ( 76 calls)
rdiaghg : 0.07s CPU 0.07s WALL ( 119 calls)
h_psi : 0.38s CPU 0.39s WALL ( 129 calls)
s_psi : 0.01s CPU 0.00s WALL ( 129 calls)
g_psi : 0.00s CPU 0.01s WALL ( 76 calls)
rdiaghg : 0.06s CPU 0.07s WALL ( 119 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.00s WALL ( 129 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 129 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 221 calls)
fft : 0.87s CPU 0.88s WALL ( 981 calls)
fft : 0.83s CPU 0.87s WALL ( 981 calls)
ffts : 0.02s CPU 0.02s WALL ( 114 calls)
fftw : 0.36s CPU 0.40s WALL ( 2884 calls)
interpolate : 0.13s CPU 0.14s WALL ( 114 calls)
fftw : 0.37s CPU 0.39s WALL ( 2884 calls)
interpolate : 0.13s CPU 0.13s WALL ( 114 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
PWSCF : 3.79s CPU 4.26s WALL
PWSCF : 3.79s CPU 4.04s WALL
This run was terminated on: 12: 7: 8 8Jan2016
This run was terminated on: 21:25: 3 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

22
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav-12-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7: 8
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 4
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -101,7 +101,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 19.2 Mb
per-process dynamical memory: 19.9 Mb
Self-consistent Calculation
@ -123,7 +123,7 @@
negative rho (up, down): 2.692E-04 0.000E+00
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
total energy = -2.23108287 Ry
Harris-Foulkes estimate = -2.23153742 Ry
@ -175,25 +175,25 @@
Writing output data file pwscf.save
init_run : 0.10s CPU 0.11s WALL ( 1 calls)
electrons : 0.24s CPU 0.26s WALL ( 1 calls)
electrons : 0.24s CPU 0.32s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.10s CPU 0.10s WALL ( 4 calls)
sum_band : 0.06s CPU 0.06s WALL ( 4 calls)
c_bands : 0.09s CPU 0.09s WALL ( 4 calls)
sum_band : 0.05s CPU 0.05s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
Called by c_bands:
cegterg : 0.09s CPU 0.10s WALL ( 8 calls)
cegterg : 0.09s CPU 0.09s WALL ( 8 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.11s CPU 0.11s WALL ( 22 calls)
h_psi : 0.10s CPU 0.10s WALL ( 22 calls)
g_psi : 0.00s CPU 0.00s WALL ( 12 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
@ -201,14 +201,14 @@
General routines
fft : 0.04s CPU 0.05s WALL ( 19 calls)
fftw : 0.12s CPU 0.12s WALL ( 56 calls)
fftw : 0.10s CPU 0.11s WALL ( 56 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.37s CPU 0.42s WALL
PWSCF : 0.36s CPU 0.47s WALL
This run was terminated on: 12: 7: 9 8Jan2016
This run was terminated on: 21:25: 4 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

20
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav-12.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7: 9
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 4
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -173,40 +173,40 @@
Writing output data file pwscf.save
init_run : 0.07s CPU 0.08s WALL ( 1 calls)
electrons : 0.16s CPU 0.17s WALL ( 1 calls)
electrons : 0.16s CPU 0.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.04s CPU 0.04s WALL ( 4 calls)
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
regterg : 0.05s CPU 0.05s WALL ( 4 calls)
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.05s CPU 0.05s WALL ( 11 calls)
h_psi : 0.04s CPU 0.04s WALL ( 11 calls)
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
Called by h_psi:
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fft : 0.04s CPU 0.05s WALL ( 19 calls)
fftw : 0.05s CPU 0.05s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.26s CPU 0.31s WALL
PWSCF : 0.25s CPU 0.28s WALL
This run was terminated on: 12: 7: 9 8Jan2016
This run was terminated on: 21:25: 5 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav-5-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7: 9
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -99,7 +99,7 @@
negative rho (up, down): 3.614E-06 0.000E+00
Starting wfc are 2 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 5.6 Mb
@ -175,7 +175,7 @@
Writing output data file pwscf.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.07s CPU 0.07s WALL ( 1 calls)
electrons : 0.07s CPU 0.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
@ -193,7 +193,7 @@
Called by sum_band:
Called by *egterg:
h_psi : 0.04s CPU 0.04s WALL ( 35 calls)
h_psi : 0.03s CPU 0.04s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
@ -201,14 +201,14 @@
General routines
fft : 0.01s CPU 0.01s WALL ( 19 calls)
fftw : 0.03s CPU 0.04s WALL ( 88 calls)
fftw : 0.04s CPU 0.04s WALL ( 88 calls)
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
PWSCF : 0.14s CPU 0.17s WALL
PWSCF : 0.14s CPU 0.16s WALL
This run was terminated on: 12: 7: 9 8Jan2016
This run was terminated on: 21:25: 5 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav-5.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:10
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -110,7 +110,7 @@
Davidson diagonalization with overlap
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 0.0 secs
total energy = -2.22474959 Ry
Harris-Foulkes estimate = -2.29186000 Ry
@ -120,7 +120,7 @@
Davidson diagonalization with overlap
ethr = 6.41E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -2.23642413 Ry
Harris-Foulkes estimate = -2.23669484 Ry
@ -185,7 +185,7 @@
Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
sum_band : 0.01s CPU 0.01s WALL ( 5 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 5 calls)
Called by c_bands:
@ -201,15 +201,15 @@
Called by h_psi:
General routines
fft : 0.02s CPU 0.01s WALL ( 23 calls)
fft : 0.01s CPU 0.01s WALL ( 23 calls)
fftw : 0.02s CPU 0.01s WALL ( 33 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.10s CPU 0.14s WALL
PWSCF : 0.11s CPU 0.12s WALL
This run was terminated on: 12: 7:10 8Jan2016
This run was terminated on: 21:25: 5 24Apr2016
=------------------------------------------------------------------------------=
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.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:10
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -137,7 +137,7 @@
negative rho (up, down): 4.035E-05 0.000E+00
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.4 secs
total energy = -2.23203750 Ry
Harris-Foulkes estimate = -2.23203922 Ry
@ -172,18 +172,18 @@
Writing output data file pwscf.save
init_run : 0.19s CPU 0.20s WALL ( 1 calls)
electrons : 0.16s CPU 0.17s WALL ( 1 calls)
init_run : 0.20s CPU 0.22s WALL ( 1 calls)
electrons : 0.16s CPU 0.18s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.10s CPU 0.11s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.04s CPU 0.04s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
sum_band : 0.03s CPU 0.04s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
regterg : 0.05s CPU 0.05s WALL ( 4 calls)
@ -199,14 +199,14 @@
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.05s CPU 0.05s WALL ( 26 calls)
fftw : 0.05s CPU 0.06s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.38s CPU 0.41s WALL
PWSCF : 0.39s CPU 0.43s WALL
This run was terminated on: 12: 7:10 8Jan2016
This run was terminated on: 21:25: 5 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav0-cell_parameters+celldm.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:10
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -113,7 +113,7 @@
negative rho (up, down): 1.143E-03 0.000E+00
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
total energy = -2.22055170 Ry
Harris-Foulkes estimate = -2.29035895 Ry
@ -137,7 +137,7 @@
negative rho (up, down): 4.035E-05 0.000E+00
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
total energy = -2.23203744 Ry
Harris-Foulkes estimate = -2.23203917 Ry
@ -180,13 +180,13 @@
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.03s CPU 0.04s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
c_bands : 0.05s CPU 0.04s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.08s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
regterg : 0.05s CPU 0.05s WALL ( 4 calls)
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
Called by sum_band:
@ -203,10 +203,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.37s CPU 0.42s WALL
PWSCF : 0.37s CPU 0.40s WALL
This run was terminated on: 12: 7:11 8Jan2016
This run was terminated on: 21:25: 6 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

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

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:11
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -137,7 +137,7 @@
negative rho (up, down): 4.034E-05 0.000E+00
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
total energy = -2.23203745 Ry
Harris-Foulkes estimate = -2.23203917 Ry
@ -172,21 +172,21 @@
Writing output data file pwscf.save
init_run : 0.19s CPU 0.21s WALL ( 1 calls)
electrons : 0.15s CPU 0.17s WALL ( 1 calls)
init_run : 0.19s CPU 0.20s WALL ( 1 calls)
electrons : 0.16s CPU 0.23s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.10s CPU 0.11s WALL ( 1 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.05s WALL ( 4 calls)
sum_band : 0.03s CPU 0.04s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
regterg : 0.04s CPU 0.05s WALL ( 4 calls)
regterg : 0.05s CPU 0.05s WALL ( 4 calls)
Called by sum_band:
@ -199,14 +199,14 @@
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.05s CPU 0.05s WALL ( 26 calls)
fftw : 0.06s CPU 0.05s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.37s CPU 0.44s WALL
PWSCF : 0.38s CPU 0.47s WALL
This run was terminated on: 12: 7:11 8Jan2016
This run was terminated on: 21:25: 7 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

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

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:11
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -172,21 +172,21 @@
Writing output data file pwscf.save
init_run : 0.19s CPU 0.20s WALL ( 1 calls)
electrons : 0.16s CPU 0.17s WALL ( 1 calls)
init_run : 0.19s CPU 0.21s WALL ( 1 calls)
electrons : 0.17s CPU 0.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
potinit : 0.10s CPU 0.11s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.05s WALL ( 4 calls)
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.03s CPU 0.04s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
regterg : 0.04s CPU 0.05s WALL ( 4 calls)
regterg : 0.05s CPU 0.05s WALL ( 4 calls)
Called by sum_band:
@ -198,15 +198,15 @@
Called by h_psi:
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.05s CPU 0.05s WALL ( 26 calls)
fft : 0.05s CPU 0.06s WALL ( 19 calls)
fftw : 0.05s CPU 0.06s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.38s CPU 0.42s WALL
PWSCF : 0.39s CPU 0.51s WALL
This run was terminated on: 12: 7:12 8Jan2016
This run was terminated on: 21:25: 7 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

8
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav1-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:12
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -100,7 +100,7 @@
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 6.6 Mb
per-process dynamical memory: 6.7 Mb
Self-consistent Calculation
@ -200,10 +200,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.12s CPU 0.15s WALL
PWSCF : 0.11s CPU 0.14s WALL
This run was terminated on: 12: 7:12 8Jan2016
This run was terminated on: 21:25: 7 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav1.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:12
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -113,7 +113,7 @@
negative rho (up, down): 5.785E-05 0.000E+00
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -2.22236352 Ry
Harris-Foulkes estimate = -2.29105276 Ry
@ -125,7 +125,7 @@
negative rho (up, down): 4.428E-06 0.000E+00
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -2.23377840 Ry
Harris-Foulkes estimate = -2.23412533 Ry
@ -172,18 +172,18 @@
Writing output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.04s CPU 0.05s WALL ( 1 calls)
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.04s CPU 0.04s WALL ( 1 calls)
Called by init_run:
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:
c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
regterg : 0.01s CPU 0.01s WALL ( 4 calls)
@ -203,10 +203,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.10s CPU 0.13s WALL
PWSCF : 0.09s CPU 0.11s WALL
This run was terminated on: 12: 7:12 8Jan2016
This run was terminated on: 21:25: 8 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav10-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:12
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -168,7 +168,7 @@
Davidson diagonalization with overlap
ethr = 5.02E-05, 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 = -2.23152203 Ry
Harris-Foulkes estimate = -2.23152359 Ry
@ -264,20 +264,20 @@
Writing output data file pwscf.save
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
electrons : 0.33s CPU 0.35s WALL ( 1 calls)
electrons : 0.33s CPU 0.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.24s CPU 0.25s WALL ( 4 calls)
c_bands : 0.24s CPU 0.24s WALL ( 4 calls)
sum_band : 0.06s CPU 0.06s WALL ( 4 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
cegterg : 0.24s CPU 0.25s WALL ( 64 calls)
cegterg : 0.24s CPU 0.24s WALL ( 64 calls)
Called by sum_band:
@ -290,14 +290,14 @@
General routines
fft : 0.02s CPU 0.02s WALL ( 19 calls)
fftw : 0.28s CPU 0.30s WALL ( 464 calls)
fftw : 0.29s CPU 0.29s WALL ( 464 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
PWSCF : 0.45s CPU 0.50s WALL
This run was terminated on: 12: 7:12 8Jan2016
This run was terminated on: 21:25: 8 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

8
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav10.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:13
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -136,7 +136,7 @@
negative rho (up, down): 1.437E-08 0.000E+00
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -2.22577718 Ry
Harris-Foulkes estimate = -2.29299353 Ry
@ -232,10 +232,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.12s CPU 0.15s WALL
PWSCF : 0.12s CPU 0.13s WALL
This run was terminated on: 12: 7:13 8Jan2016
This run was terminated on: 21:25: 9 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

28
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav11-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:13
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 9
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -103,7 +103,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 13.0 Mb
per-process dynamical memory: 13.3 Mb
Self-consistent Calculation
@ -125,7 +125,7 @@
negative rho (up, down): 5.356E-05 0.000E+00
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
total energy = -2.23090410 Ry
Harris-Foulkes estimate = -2.23135519 Ry
@ -137,7 +137,7 @@
negative rho (up, down): 1.700E-06 0.000E+00
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
total energy = -2.23120974 Ry
Harris-Foulkes estimate = -2.23120866 Ry
@ -185,25 +185,25 @@
Writing output data file pwscf.save
init_run : 0.08s CPU 0.09s WALL ( 1 calls)
electrons : 0.30s CPU 0.31s WALL ( 1 calls)
electrons : 0.29s CPU 0.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.16s CPU 0.16s WALL ( 4 calls)
sum_band : 0.06s CPU 0.07s WALL ( 4 calls)
c_bands : 0.15s CPU 0.15s WALL ( 4 calls)
sum_band : 0.06s CPU 0.06s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
cegterg : 0.16s CPU 0.16s WALL ( 16 calls)
cegterg : 0.15s CPU 0.15s WALL ( 16 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.18s CPU 0.19s WALL ( 44 calls)
h_psi : 0.18s CPU 0.18s WALL ( 44 calls)
g_psi : 0.00s CPU 0.00s WALL ( 24 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 40 calls)
@ -211,14 +211,14 @@
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.18s CPU 0.20s WALL ( 112 calls)
fftw : 0.19s CPU 0.19s WALL ( 112 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 0.41s CPU 0.46s WALL
PWSCF : 0.40s CPU 0.43s WALL
This run was terminated on: 12: 7:13 8Jan2016
This run was terminated on: 21:25: 9 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

10
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav11.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:13
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 9
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -177,13 +177,13 @@
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 4 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
@ -203,10 +203,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.22s CPU 0.25s WALL
PWSCF : 0.22s CPU 0.23s WALL
This run was terminated on: 12: 7:14 8Jan2016
This run was terminated on: 21:25: 9 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

22
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav12-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:14
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25: 9
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -99,9 +99,9 @@
negative rho (up, down): 4.355E-03 0.000E+00
Starting wfc are 2 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 19.3 Mb
per-process dynamical memory: 19.9 Mb
Self-consistent Calculation
@ -135,7 +135,7 @@
negative rho (up, down): 3.550E-05 0.000E+00
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
total energy = -2.23142854 Ry
Harris-Foulkes estimate = -2.23143006 Ry
@ -174,16 +174,16 @@
Writing output data file pwscf.save
init_run : 0.13s CPU 0.14s WALL ( 1 calls)
electrons : 0.24s CPU 0.26s WALL ( 1 calls)
init_run : 0.14s CPU 0.14s WALL ( 1 calls)
electrons : 0.24s CPU 0.25s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 0.09s CPU 0.10s WALL ( 4 calls)
sum_band : 0.06s CPU 0.06s WALL ( 4 calls)
c_bands : 0.09s CPU 0.09s WALL ( 4 calls)
sum_band : 0.05s CPU 0.05s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
@ -201,14 +201,14 @@
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.11s CPU 0.12s WALL ( 56 calls)
fftw : 0.11s CPU 0.11s WALL ( 56 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.40s CPU 0.45s WALL
PWSCF : 0.40s CPU 0.44s WALL
This run was terminated on: 12: 7:14 8Jan2016
This run was terminated on: 21:25:10 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav12.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:14
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -173,20 +173,20 @@
Writing output data file pwscf.save
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
electrons : 0.16s CPU 0.19s WALL ( 1 calls)
electrons : 0.16s CPU 0.17s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.04s CPU 0.04s WALL ( 4 calls)
c_bands : 0.04s CPU 0.05s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
regterg : 0.05s CPU 0.05s WALL ( 4 calls)
regterg : 0.04s CPU 0.05s WALL ( 4 calls)
Called by sum_band:
@ -199,14 +199,14 @@
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.05s CPU 0.06s WALL ( 26 calls)
fftw : 0.05s CPU 0.05s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.30s CPU 0.36s WALL
PWSCF : 0.30s CPU 0.32s WALL
This run was terminated on: 12: 7:14 8Jan2016
This run was terminated on: 21:25:10 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav13-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:14
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -112,7 +112,7 @@
negative rho (up, down): 4.178E-04 0.000E+00
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -2.22002442 Ry
Harris-Foulkes estimate = -2.29020326 Ry
@ -179,17 +179,17 @@
Writing output data file pwscf.save
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
init_run : 0.08s CPU 0.09s WALL ( 1 calls)
electrons : 0.16s CPU 0.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.07s CPU 0.07s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 5 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
@ -210,10 +210,10 @@
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
PWSCF : 0.26s CPU 0.30s WALL
PWSCF : 0.26s CPU 0.28s WALL
This run was terminated on: 12: 7:15 8Jan2016
This run was terminated on: 21:25:11 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav13.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:15
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -137,7 +137,7 @@
negative rho (up, down): 9.738E-06 0.000E+00
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -2.23236081 Ry
Harris-Foulkes estimate = -2.23236178 Ry
@ -172,8 +172,8 @@
Writing output data file pwscf.save
init_run : 0.06s CPU 0.06s WALL ( 1 calls)
electrons : 0.08s CPU 0.10s WALL ( 1 calls)
init_run : 0.06s CPU 0.07s WALL ( 1 calls)
electrons : 0.09s CPU 0.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
@ -182,8 +182,8 @@
Called by electrons:
c_bands : 0.02s CPU 0.02s WALL ( 4 calls)
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
regterg : 0.02s CPU 0.02s WALL ( 4 calls)
@ -199,14 +199,14 @@
General routines
fft : 0.03s CPU 0.03s WALL ( 19 calls)
fftw : 0.03s CPU 0.02s WALL ( 26 calls)
fftw : 0.02s CPU 0.02s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.17s CPU 0.21s WALL
PWSCF : 0.17s CPU 0.19s WALL
This run was terminated on: 12: 7:15 8Jan2016
This run was terminated on: 21:25:11 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

22
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav14-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:15
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -184,26 +184,26 @@
Writing output data file pwscf.save
init_run : 0.17s CPU 0.19s WALL ( 1 calls)
electrons : 0.36s CPU 0.40s WALL ( 1 calls)
init_run : 0.18s CPU 0.19s WALL ( 1 calls)
electrons : 0.35s CPU 0.37s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 0.19s CPU 0.21s WALL ( 4 calls)
c_bands : 0.19s CPU 0.19s WALL ( 4 calls)
sum_band : 0.08s CPU 0.08s WALL ( 4 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
Called by c_bands:
cegterg : 0.19s CPU 0.20s WALL ( 16 calls)
cegterg : 0.19s CPU 0.19s WALL ( 16 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.22s CPU 0.23s WALL ( 45 calls)
h_psi : 0.22s CPU 0.22s WALL ( 45 calls)
g_psi : 0.00s CPU 0.00s WALL ( 25 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 41 calls)
@ -211,14 +211,14 @@
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.23s CPU 0.24s WALL ( 114 calls)
fftw : 0.23s CPU 0.23s WALL ( 114 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 0.57s CPU 0.64s WALL
PWSCF : 0.56s CPU 0.59s WALL
This run was terminated on: 12: 7:16 8Jan2016
This run was terminated on: 21:25:12 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

16
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav14.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:16
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:12
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -101,7 +101,7 @@
negative rho (up, down): 3.955E-03 0.000E+00
Starting wfc are 2 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 12.2 Mb
@ -173,16 +173,16 @@
Writing output data file pwscf.save
init_run : 0.13s CPU 0.14s WALL ( 1 calls)
electrons : 0.16s CPU 0.17s WALL ( 1 calls)
electrons : 0.17s CPU 0.17s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.04s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
sum_band : 0.04s CPU 0.04s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
@ -203,10 +203,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.31s CPU 0.35s WALL
PWSCF : 0.33s CPU 0.35s WALL
This run was terminated on: 12: 7:16 8Jan2016
This run was terminated on: 21:25:12 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

16
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav2-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:16
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:12
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -107,7 +107,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, 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 = -2.22346439 Ry
Harris-Foulkes estimate = -2.28845452 Ry
@ -171,15 +171,15 @@
Writing output data file pwscf.save
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
c_bands : 0.01s CPU 0.02s WALL ( 4 calls)
sum_band : 0.00s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
@ -189,7 +189,7 @@
Called by sum_band:
Called by *egterg:
h_psi : 0.01s CPU 0.02s WALL ( 37 calls)
h_psi : 0.02s CPU 0.02s WALL ( 37 calls)
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 34 calls)
@ -201,10 +201,10 @@
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
PWSCF : 0.09s CPU 0.11s WALL
PWSCF : 0.09s CPU 0.12s WALL
This run was terminated on: 12: 7:16 8Jan2016
This run was terminated on: 21:25:12 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

10
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:16
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -100,7 +100,7 @@
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.8 Mb
per-process dynamical memory: 1.7 Mb
Self-consistent Calculation
@ -138,7 +138,7 @@
Davidson diagonalization with overlap
ethr = 1.19E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
End of self-consistent calculation
@ -194,10 +194,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.07s CPU 0.10s WALL
PWSCF : 0.07s CPU 0.08s WALL
This run was terminated on: 12: 7:16 8Jan2016
This run was terminated on: 21:25:13 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

12
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav3-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:16
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -107,7 +107,7 @@
Davidson diagonalization with overlap
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 0.0 secs
total energy = -2.22055380 Ry
Harris-Foulkes estimate = -2.28993407 Ry
@ -171,7 +171,7 @@
Writing output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.05s CPU 0.05s WALL ( 1 calls)
electrons : 0.05s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
@ -189,7 +189,7 @@
Called by sum_band:
Called by *egterg:
h_psi : 0.03s CPU 0.03s WALL ( 35 calls)
h_psi : 0.02s CPU 0.03s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
@ -201,10 +201,10 @@
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
PWSCF : 0.12s CPU 0.14s WALL
PWSCF : 0.11s CPU 0.13s WALL
This run was terminated on: 12: 7:17 8Jan2016
This run was terminated on: 21:25:13 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav3.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:17
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -118,7 +118,7 @@
Davidson diagonalization with overlap
ethr = 5.98E-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 0.0 secs
total energy = -2.25008503 Ry
Harris-Foulkes estimate = -2.25010412 Ry
@ -128,7 +128,7 @@
Davidson diagonalization with overlap
ethr = 1.02E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -2.25011797 Ry
Harris-Foulkes estimate = -2.25011297 Ry
@ -168,7 +168,7 @@
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
@ -189,15 +189,15 @@
Called by h_psi:
General routines
fft : 0.02s CPU 0.01s WALL ( 19 calls)
fft : 0.01s CPU 0.01s WALL ( 19 calls)
fftw : 0.01s CPU 0.01s WALL ( 28 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.08s CPU 0.11s WALL
PWSCF : 0.08s CPU 0.09s WALL
This run was terminated on: 12: 7:17 8Jan2016
This run was terminated on: 21:25:13 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav4-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:17
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -101,7 +101,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 11.9 Mb
per-process dynamical memory: 12.2 Mb
Self-consistent Calculation
@ -123,7 +123,7 @@
negative rho (up, down): 1.430E-04 0.000E+00
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -2.23101867 Ry
Harris-Foulkes estimate = -2.23146768 Ry
@ -175,16 +175,16 @@
Writing output data file pwscf.save
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
electrons : 0.14s CPU 0.15s WALL ( 1 calls)
electrons : 0.14s CPU 0.14s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
@ -200,15 +200,15 @@
Called by h_psi:
General routines
fft : 0.03s CPU 0.03s WALL ( 19 calls)
fft : 0.02s CPU 0.03s WALL ( 19 calls)
fftw : 0.06s CPU 0.06s WALL ( 56 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.22s CPU 0.26s WALL
PWSCF : 0.22s CPU 0.24s WALL
This run was terminated on: 12: 7:17 8Jan2016
This run was terminated on: 21:25:13 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

10
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav4.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:17
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -101,9 +101,9 @@
negative rho (up, down): 2.293E-03 0.000E+00
Starting wfc are 2 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 7.9 Mb
per-process dynamical memory: 8.0 Mb
Self-consistent Calculation
@ -203,10 +203,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.16s CPU 0.19s WALL
PWSCF : 0.16s CPU 0.18s WALL
This run was terminated on: 12: 7:17 8Jan2016
This run was terminated on: 21:25:14 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

16
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav5-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:17
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -110,7 +110,7 @@
negative rho (up, down): 1.367E-06 0.000E+00
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -2.22012080 Ry
Harris-Foulkes estimate = -2.29008077 Ry
@ -171,11 +171,11 @@
Writing output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.06s CPU 0.06s WALL ( 1 calls)
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.06s CPU 0.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
@ -198,14 +198,14 @@
General routines
fft : 0.01s CPU 0.01s WALL ( 19 calls)
fftw : 0.02s CPU 0.03s WALL ( 60 calls)
fftw : 0.03s CPU 0.03s WALL ( 60 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.11s CPU 0.14s WALL
PWSCF : 0.11s CPU 0.13s WALL
This run was terminated on: 12: 7:17 8Jan2016
This run was terminated on: 21:25:14 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

12
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav5.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:18
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -122,7 +122,7 @@
Davidson diagonalization with overlap
ethr = 6.40E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
total energy = -2.23591074 Ry
Harris-Foulkes estimate = -2.23617759 Ry
@ -188,7 +188,7 @@
c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
sum_band : 0.01s CPU 0.01s WALL ( 5 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
Called by c_bands:
regterg : 0.01s CPU 0.01s WALL ( 5 calls)
@ -203,15 +203,15 @@
Called by h_psi:
General routines
fft : 0.01s CPU 0.01s WALL ( 23 calls)
fft : 0.02s CPU 0.01s WALL ( 23 calls)
fftw : 0.01s CPU 0.01s WALL ( 33 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.09s CPU 0.12s WALL
PWSCF : 0.09s CPU 0.14s WALL
This run was terminated on: 12: 7:18 8Jan2016
This run was terminated on: 21:25:14 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

16
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav6-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:18
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -134,7 +134,7 @@
negative rho (up, down): 1.951E-05 0.000E+00
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -2.23153918 Ry
Harris-Foulkes estimate = -2.23154077 Ry
@ -170,15 +170,15 @@
Writing output data file pwscf.save
init_run : 0.04s CPU 0.05s WALL ( 1 calls)
electrons : 0.11s CPU 0.12s WALL ( 1 calls)
electrons : 0.11s CPU 0.18s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.02s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
@ -195,15 +195,15 @@
Called by h_psi:
General routines
fft : 0.03s CPU 0.03s WALL ( 19 calls)
fft : 0.02s CPU 0.03s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 30 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.18s CPU 0.23s WALL
PWSCF : 0.18s CPU 0.27s WALL
This run was terminated on: 12: 7:18 8Jan2016
This run was terminated on: 21:25:14 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

14
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav6.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:18
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -101,7 +101,7 @@
negative rho (up, down): 2.648E-03 0.000E+00
Starting wfc are 2 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 8.3 Mb
@ -173,20 +173,20 @@
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.09s CPU 0.10s WALL ( 1 calls)
electrons : 0.10s CPU 0.10s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.02s WALL ( 4 calls)
c_bands : 0.02s CPU 0.03s WALL ( 4 calls)
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
regterg : 0.03s CPU 0.02s WALL ( 4 calls)
regterg : 0.02s CPU 0.03s WALL ( 4 calls)
Called by sum_band:
@ -203,10 +203,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.15s CPU 0.19s WALL
PWSCF : 0.16s CPU 0.18s WALL
This run was terminated on: 12: 7:18 8Jan2016
This run was terminated on: 21:25:15 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav7-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:18
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -102,7 +102,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 9.1 Mb
per-process dynamical memory: 9.2 Mb
Self-consistent Calculation
@ -124,7 +124,7 @@
negative rho (up, down): 1.515E-06 0.000E+00
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -2.23087003 Ry
Harris-Foulkes estimate = -2.23131829 Ry
@ -177,12 +177,12 @@
Writing output data file pwscf.save
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
init_run : 0.04s CPU 0.05s WALL ( 1 calls)
electrons : 0.15s CPU 0.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.07s CPU 0.07s WALL ( 4 calls)
@ -204,14 +204,14 @@
General routines
fft : 0.03s CPU 0.03s WALL ( 19 calls)
fftw : 0.09s CPU 0.08s WALL ( 84 calls)
fftw : 0.08s CPU 0.08s WALL ( 84 calls)
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
PWSCF : 0.23s CPU 0.27s WALL
PWSCF : 0.23s CPU 0.25s WALL
This run was terminated on: 12: 7:18 8Jan2016
This run was terminated on: 21:25:15 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

12
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav7.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:19
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -101,7 +101,7 @@
negative rho (up, down): 1.161E-04 0.000E+00
Starting wfc are 2 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 6.8 Mb
@ -170,7 +170,7 @@
Writing output data file pwscf.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.09s CPU 0.10s WALL ( 1 calls)
Called by init_run:
@ -197,14 +197,14 @@
General routines
fft : 0.03s CPU 0.03s WALL ( 19 calls)
fftw : 0.02s CPU 0.03s WALL ( 26 calls)
fftw : 0.02s CPU 0.02s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.15s CPU 0.19s WALL
PWSCF : 0.15s CPU 0.17s WALL
This run was terminated on: 12: 7:19 8Jan2016
This run was terminated on: 21:25:15 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

24
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav8-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:19
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -110,7 +110,7 @@
negative rho (up, down): 1.278E-03 0.000E+00
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -2.22012947 Ry
Harris-Foulkes estimate = -2.29037207 Ry
@ -134,7 +134,7 @@
negative rho (up, down): 3.615E-05 0.000E+00
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
total energy = -2.23142667 Ry
Harris-Foulkes estimate = -2.23142810 Ry
@ -170,25 +170,25 @@
Writing output data file pwscf.save
init_run : 0.07s CPU 0.08s WALL ( 1 calls)
electrons : 0.18s CPU 0.21s WALL ( 1 calls)
electrons : 0.18s CPU 0.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.05s WALL ( 4 calls)
sum_band : 0.04s CPU 0.05s WALL ( 4 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.05s CPU 0.05s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
Called by c_bands:
cegterg : 0.04s CPU 0.05s WALL ( 4 calls)
cegterg : 0.05s CPU 0.05s WALL ( 4 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.05s CPU 0.05s WALL ( 11 calls)
h_psi : 0.06s CPU 0.06s WALL ( 11 calls)
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
@ -196,14 +196,14 @@
General routines
fft : 0.05s CPU 0.05s WALL ( 19 calls)
fftw : 0.05s CPU 0.05s WALL ( 28 calls)
fftw : 0.06s CPU 0.06s WALL ( 28 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.27s CPU 0.36s WALL
PWSCF : 0.29s CPU 0.31s WALL
This run was terminated on: 12: 7:19 8Jan2016
This run was terminated on: 21:25:16 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

22
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav8.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:19
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -147,7 +147,7 @@
Davidson diagonalization with overlap
ethr = 7.32E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
@ -176,22 +176,22 @@
electrons : 0.16s CPU 0.17s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
sum_band : 0.04s CPU 0.03s WALL ( 4 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
Called by c_bands:
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
regterg : 0.05s CPU 0.05s WALL ( 4 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.04s CPU 0.05s WALL ( 11 calls)
h_psi : 0.05s CPU 0.05s WALL ( 11 calls)
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
@ -203,10 +203,10 @@
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
PWSCF : 0.24s CPU 0.29s WALL
PWSCF : 0.24s CPU 0.27s WALL
This run was terminated on: 12: 7:20 8Jan2016
This run was terminated on: 21:25:16 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

18
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav9-kauto.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:20
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -101,7 +101,7 @@
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 10.4 Mb
per-process dynamical memory: 10.7 Mb
Self-consistent Calculation
@ -175,7 +175,7 @@
Writing output data file pwscf.save
init_run : 0.04s CPU 0.05s WALL ( 1 calls)
electrons : 0.12s CPU 0.13s WALL ( 1 calls)
electrons : 0.11s CPU 0.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
@ -183,12 +183,12 @@
Called by electrons:
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
cegterg : 0.04s CPU 0.04s WALL ( 8 calls)
cegterg : 0.03s CPU 0.04s WALL ( 8 calls)
Called by sum_band:
@ -200,15 +200,15 @@
Called by h_psi:
General routines
fft : 0.03s CPU 0.03s WALL ( 19 calls)
fft : 0.02s CPU 0.02s WALL ( 19 calls)
fftw : 0.04s CPU 0.04s WALL ( 60 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 0.20s CPU 0.23s WALL
PWSCF : 0.18s CPU 0.24s WALL
This run was terminated on: 12: 7:20 8Jan2016
This run was terminated on: 21:25:16 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

20
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-ibrav9.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:20
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:17
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -101,7 +101,7 @@
negative rho (up, down): 2.141E-03 0.000E+00
Starting wfc are 2 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 7.0 Mb
@ -147,7 +147,7 @@
Davidson diagonalization with overlap
ethr = 1.21E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
total energy = -2.23708309 Ry
Harris-Foulkes estimate = -2.23708186 Ry
@ -157,7 +157,7 @@
Davidson diagonalization with overlap
ethr = 7.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
@ -182,12 +182,12 @@
Writing output data file pwscf.save
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 0.10s CPU 0.11s WALL ( 1 calls)
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.09s CPU 0.10s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.02s CPU 0.02s WALL ( 5 calls)
@ -209,14 +209,14 @@
General routines
fft : 0.03s CPU 0.03s 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)
PWSCF : 0.16s CPU 0.21s WALL
PWSCF : 0.14s CPU 0.17s WALL
This run was terminated on: 12: 7:20 8Jan2016
This run was terminated on: 21:25:17 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

102
test-suite/pw_lattice-ibrav/benchmark.out.SVN.inp=lattice-wyckoff-sio2.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 12307) starts on 15Apr2016 at 21:17:43
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:17
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,8 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Reading input from sio2-wyckoff.in
Serial version
Reading input from lattice-wyckoff-sio2.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
@ -17,15 +17,11 @@
Max angular momentum in pseudopotentials (lmaxx) = 3
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 889 721 211 23595 16859 2725
bravais-lattice index = 4
@ -51,13 +47,13 @@
a(3) = ( 0.000000 0.000000 1.100000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.909091 )
b(3) = ( 0.000000 -0.000000 0.909091 )
PseudoPot. # 1 for Si read from file:
pseudo/Si.pbe-rrkj.UPF
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pbe-rrkj.UPF
MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
@ -67,7 +63,7 @@
l(3) = 1
PseudoPot. # 2 for O read from file:
pseudo/O.pbe-rrkjus.UPF
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
@ -131,9 +127,9 @@
starting charge 47.99833, renormalised to 48.00000
Starting wfc are 36 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 24.4 Mb
per-process dynamical memory: 20.4 Mb
Self-consistent Calculation
@ -141,7 +137,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 2.9 secs
total energy = -215.02963590 Ry
Harris-Foulkes estimate = -216.47287827 Ry
@ -151,7 +147,7 @@
Davidson diagonalization with overlap
ethr = 4.46E-03, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 4.5 secs
total energy = -215.60267438 Ry
Harris-Foulkes estimate = -216.20727328 Ry
@ -161,7 +157,7 @@
Davidson diagonalization with overlap
ethr = 2.45E-03, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 6.0 secs
total energy = -215.84282966 Ry
Harris-Foulkes estimate = -215.84251327 Ry
@ -171,7 +167,7 @@
Davidson diagonalization with overlap
ethr = 1.83E-05, avg # of iterations = 2.7
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 7.6 secs
total energy = -215.84495913 Ry
Harris-Foulkes estimate = -215.84516566 Ry
@ -181,7 +177,7 @@
Davidson diagonalization with overlap
ethr = 1.12E-06, avg # of iterations = 1.5
total cpu time spent up to now is 5.1 secs
total cpu time spent up to now is 8.7 secs
total energy = -215.84495093 Ry
Harris-Foulkes estimate = -215.84499236 Ry
@ -191,7 +187,7 @@
Davidson diagonalization with overlap
ethr = 2.24E-07, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs
total cpu time spent up to now is 10.2 secs
total energy = -215.84497565 Ry
Harris-Foulkes estimate = -215.84497652 Ry
@ -201,7 +197,7 @@
Davidson diagonalization with overlap
ethr = 8.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.0 secs
total cpu time spent up to now is 11.7 secs
total energy = -215.84497641 Ry
Harris-Foulkes estimate = -215.84497680 Ry
@ -211,7 +207,7 @@
Davidson diagonalization with overlap
ethr = 1.70E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.8 secs
total cpu time spent up to now is 13.2 secs
total energy = -215.84497653 Ry
Harris-Foulkes estimate = -215.84497655 Ry
@ -221,7 +217,7 @@
Davidson diagonalization with overlap
ethr = 4.74E-11, avg # of iterations = 3.0
total cpu time spent up to now is 8.8 secs
total cpu time spent up to now is 14.8 secs
total energy = -215.84497654 Ry
Harris-Foulkes estimate = -215.84497655 Ry
@ -231,7 +227,7 @@
Davidson diagonalization with overlap
ethr = 2.80E-11, avg # of iterations = 2.0
total cpu time spent up to now is 9.7 secs
total cpu time spent up to now is 16.4 secs
End of self-consistent calculation
@ -287,53 +283,51 @@
convergence has been achieved in 10 iterations
Writing output data file pwscf.save
init_run : 0.73s CPU 0.74s WALL ( 1 calls)
electrons : 8.92s CPU 8.94s WALL ( 1 calls)
init_run : 1.21s CPU 1.24s WALL ( 1 calls)
electrons : 14.90s CPU 15.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.33s CPU 0.33s WALL ( 1 calls)
potinit : 0.08s CPU 0.08s WALL ( 1 calls)
wfcinit : 0.59s CPU 0.59s WALL ( 1 calls)
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
Called by electrons:
c_bands : 7.01s CPU 7.02s WALL ( 10 calls)
sum_band : 1.29s CPU 1.30s WALL ( 10 calls)
v_of_rho : 0.40s CPU 0.40s WALL ( 11 calls)
newd : 0.18s CPU 0.18s WALL ( 11 calls)
mix_rho : 0.06s CPU 0.07s WALL ( 10 calls)
c_bands : 12.15s CPU 12.21s WALL ( 10 calls)
sum_band : 1.84s CPU 1.92s WALL ( 10 calls)
v_of_rho : 0.62s CPU 0.62s WALL ( 11 calls)
newd : 0.26s CPU 0.28s WALL ( 11 calls)
mix_rho : 0.07s CPU 0.07s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.13s WALL ( 126 calls)
cegterg : 6.62s CPU 6.68s WALL ( 60 calls)
init_us_2 : 0.14s CPU 0.14s WALL ( 126 calls)
cegterg : 11.92s CPU 11.93s WALL ( 60 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls)
addusdens : 0.17s CPU 0.18s WALL ( 10 calls)
addusdens : 0.25s CPU 0.33s WALL ( 10 calls)
Called by *egterg:
h_psi : 5.08s CPU 5.07s WALL ( 193 calls)
s_psi : 0.40s CPU 0.35s WALL ( 193 calls)
g_psi : 0.12s CPU 0.12s WALL ( 127 calls)
cdiaghg : 0.26s CPU 0.27s WALL ( 187 calls)
h_psi : 8.44s CPU 8.45s WALL ( 193 calls)
s_psi : 0.78s CPU 0.77s WALL ( 193 calls)
g_psi : 0.07s CPU 0.07s WALL ( 127 calls)
cdiaghg : 0.30s CPU 0.31s WALL ( 187 calls)
Called by h_psi:
add_vuspsi : 0.32s CPU 0.35s WALL ( 193 calls)
add_vuspsi : 1.02s CPU 1.02s WALL ( 193 calls)
General routines
calbec : 0.59s CPU 0.49s WALL ( 253 calls)
fft : 0.09s CPU 0.14s WALL ( 171 calls)
ffts : 0.01s CPU 0.01s WALL ( 21 calls)
fftw : 4.12s CPU 4.26s WALL ( 10138 calls)
interpolate : 0.04s CPU 0.04s WALL ( 21 calls)
calbec : 1.52s CPU 1.51s WALL ( 253 calls)
fft : 0.28s CPU 0.28s WALL ( 171 calls)
ffts : 0.02s CPU 0.02s WALL ( 21 calls)
fftw : 6.57s CPU 6.57s WALL ( 10138 calls)
interpolate : 0.06s CPU 0.07s WALL ( 21 calls)
davcio : 0.00s CPU 0.00s WALL ( 6 calls)
Parallel routines
fft_scatter : 0.40s CPU 0.44s WALL ( 10330 calls)
PWSCF : 9.72s CPU 9.77s WALL
This run was terminated on: 21:17:53 15Apr2016
PWSCF : 16.20s CPU 16.47s WALL
This run was terminated on: 21:25:33 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

72
test-suite/pw_lda+U/benchmark.out.SVN.inp=lda+U-noU.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:20
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:33
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -238,7 +238,7 @@ N of occupied +U levels = 12.000000
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 randomized atomic wfcs
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 28.8 Mb
@ -320,7 +320,7 @@ atomic mag. moment = -3.509523
N of occupied +U levels = 12.846980
--- exit write_ns ---
total cpu time spent up to now is 4.3 secs
total cpu time spent up to now is 4.5 secs
total energy = -174.40657174 Ry
Harris-Foulkes estimate = -175.24220324 Ry
@ -333,7 +333,7 @@ N of occupied +U levels = 12.846980
Davidson diagonalization with overlap
ethr = 6.63E-03, avg # of iterations = 2.1
total cpu time spent up to now is 5.8 secs
total cpu time spent up to now is 6.2 secs
total energy = -174.79966555 Ry
Harris-Foulkes estimate = -174.82972373 Ry
@ -346,7 +346,7 @@ N of occupied +U levels = 12.846980
Davidson diagonalization with overlap
ethr = 4.04E-04, avg # of iterations = 3.0
total cpu time spent up to now is 7.3 secs
total cpu time spent up to now is 7.7 secs
total energy = -174.82183181 Ry
Harris-Foulkes estimate = -174.81950450 Ry
@ -359,7 +359,7 @@ N of occupied +U levels = 12.846980
Davidson diagonalization with overlap
ethr = 6.96E-05, avg # of iterations = 2.5
total cpu time spent up to now is 8.8 secs
total cpu time spent up to now is 9.2 secs
total energy = -174.82053471 Ry
Harris-Foulkes estimate = -174.82655002 Ry
@ -372,7 +372,7 @@ N of occupied +U levels = 12.846980
Davidson diagonalization with overlap
ethr = 6.96E-05, avg # of iterations = 1.0
total cpu time spent up to now is 10.2 secs
total cpu time spent up to now is 10.6 secs
total energy = -174.82361011 Ry
Harris-Foulkes estimate = -174.82487248 Ry
@ -385,7 +385,7 @@ N of occupied +U levels = 12.846980
Davidson diagonalization with overlap
ethr = 5.93E-05, avg # of iterations = 1.0
total cpu time spent up to now is 11.6 secs
total cpu time spent up to now is 12.0 secs
total energy = -174.82453028 Ry
Harris-Foulkes estimate = -174.82438221 Ry
@ -398,7 +398,7 @@ N of occupied +U levels = 12.846980
Davidson diagonalization with overlap
ethr = 1.61E-06, avg # of iterations = 2.8
total cpu time spent up to now is 13.2 secs
total cpu time spent up to now is 13.6 secs
total energy = -174.82463916 Ry
Harris-Foulkes estimate = -174.82462430 Ry
@ -411,7 +411,7 @@ N of occupied +U levels = 12.846980
Davidson diagonalization with overlap
ethr = 2.17E-07, avg # of iterations = 3.2
total cpu time spent up to now is 14.9 secs
total cpu time spent up to now is 15.2 secs
total energy = -174.82465390 Ry
Harris-Foulkes estimate = -174.82465845 Ry
@ -430,7 +430,7 @@ N of occupied +U levels = 12.846980
atom: 3 charge: 5.7019 magn: 3.2791 constr: 0.0000
atom: 4 charge: 5.7017 magn: -3.2793 constr: 0.0000
total cpu time spent up to now is 16.2 secs
total cpu time spent up to now is 16.6 secs
End of self-consistent calculation
--- enter write_ns ---
@ -582,55 +582,55 @@ N of occupied +U levels = 13.877708
Writing output data file pwscf.save
init_run : 2.45s CPU 2.50s WALL ( 1 calls)
electrons : 12.35s CPU 13.50s WALL ( 1 calls)
init_run : 2.42s CPU 2.58s WALL ( 1 calls)
electrons : 12.80s CPU 13.86s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.38s CPU 0.39s WALL ( 1 calls)
wfcinit : 0.37s CPU 0.37s WALL ( 1 calls)
potinit : 0.13s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 7.17s CPU 7.47s WALL ( 9 calls)
sum_band : 3.38s CPU 3.84s WALL ( 9 calls)
v_of_rho : 0.79s CPU 0.82s WALL ( 10 calls)
newd : 0.92s CPU 1.30s WALL ( 10 calls)
mix_rho : 0.14s CPU 0.15s WALL ( 9 calls)
c_bands : 7.47s CPU 7.75s WALL ( 9 calls)
sum_band : 3.55s CPU 3.97s WALL ( 9 calls)
v_of_rho : 0.77s CPU 0.78s WALL ( 10 calls)
newd : 0.91s CPU 1.42s WALL ( 10 calls)
mix_rho : 0.15s CPU 0.15s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.11s WALL ( 160 calls)
cegterg : 7.00s CPU 7.30s WALL ( 72 calls)
init_us_2 : 0.11s CPU 0.11s WALL ( 160 calls)
cegterg : 7.31s CPU 7.49s WALL ( 72 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 72 calls)
addusdens : 1.48s CPU 1.85s WALL ( 9 calls)
addusdens : 1.46s CPU 1.83s WALL ( 9 calls)
Called by *egterg:
h_psi : 6.33s CPU 6.61s WALL ( 231 calls)
s_psi : 0.25s CPU 0.26s WALL ( 239 calls)
h_psi : 6.67s CPU 6.82s WALL ( 231 calls)
s_psi : 0.25s CPU 0.25s WALL ( 239 calls)
g_psi : 0.02s CPU 0.02s WALL ( 151 calls)
cdiaghg : 0.18s CPU 0.19s WALL ( 223 calls)
cdiaghg : 0.18s CPU 0.18s WALL ( 223 calls)
Called by h_psi:
add_vuspsi : 0.23s CPU 0.25s WALL ( 231 calls)
vhpsi : 0.08s CPU 0.10s WALL ( 231 calls)
add_vuspsi : 0.24s CPU 0.24s WALL ( 231 calls)
vhpsi : 0.09s CPU 0.10s WALL ( 231 calls)
General routines
calbec : 0.46s CPU 0.48s WALL ( 614 calls)
fft : 0.53s CPU 0.57s WALL ( 160 calls)
ffts : 0.04s CPU 0.05s WALL ( 38 calls)
fftw : 5.40s CPU 5.68s WALL ( 8220 calls)
interpolate : 0.19s CPU 0.20s WALL ( 38 calls)
calbec : 0.44s CPU 0.46s WALL ( 614 calls)
fft : 0.54s CPU 0.54s WALL ( 160 calls)
ffts : 0.04s CPU 0.04s WALL ( 38 calls)
fftw : 5.35s CPU 5.48s WALL ( 8220 calls)
interpolate : 0.19s CPU 0.19s WALL ( 38 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Hubbard U routines
new_ns : 0.02s CPU 0.03s WALL ( 9 calls)
vhpsi : 0.08s CPU 0.10s WALL ( 231 calls)
new_ns : 0.03s CPU 0.03s WALL ( 9 calls)
vhpsi : 0.09s CPU 0.10s WALL ( 231 calls)
PWSCF : 14.99s CPU 16.33s WALL
PWSCF : 15.40s CPU 16.69s WALL
This run was terminated on: 12: 7:36 8Jan2016
This run was terminated on: 21:25:50 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

66
test-suite/pw_lda+U/benchmark.out.SVN.inp=lda+U-user_ns.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:37
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:25:50
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -238,7 +238,7 @@ N of occupied +U levels = 12.000000
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 randomized atomic wfcs
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 28.8 Mb
@ -393,7 +393,7 @@ atomic mag. moment = -3.138170
N of occupied +U levels = 13.732919
--- exit write_ns ---
total cpu time spent up to now is 8.1 secs
total cpu time spent up to now is 4.3 secs
total energy = -174.07153699 Ry
Harris-Foulkes estimate = -174.93549708 Ry
@ -406,7 +406,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 8.56E-03, avg # of iterations = 2.2
total cpu time spent up to now is 9.8 secs
total cpu time spent up to now is 5.9 secs
total energy = -174.49892747 Ry
Harris-Foulkes estimate = -174.52899663 Ry
@ -419,7 +419,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 9.72E-04, avg # of iterations = 2.5
total cpu time spent up to now is 13.9 secs
total cpu time spent up to now is 7.4 secs
total energy = -174.52701987 Ry
Harris-Foulkes estimate = -174.51778970 Ry
@ -432,7 +432,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 3.44E-04, avg # of iterations = 2.0
total cpu time spent up to now is 28.9 secs
total cpu time spent up to now is 8.9 secs
total energy = -174.53642354 Ry
Harris-Foulkes estimate = -174.53660911 Ry
@ -445,7 +445,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 9.45E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.6 secs
total cpu time spent up to now is 10.6 secs
total energy = -174.53718200 Ry
Harris-Foulkes estimate = -174.53699672 Ry
@ -458,7 +458,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 3.61E-06, avg # of iterations = 2.0
total cpu time spent up to now is 32.0 secs
total cpu time spent up to now is 12.0 secs
total energy = -174.53736480 Ry
Harris-Foulkes estimate = -174.53736447 Ry
@ -471,7 +471,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 3.87E-07, avg # of iterations = 3.6
total cpu time spent up to now is 33.6 secs
total cpu time spent up to now is 13.7 secs
total energy = -174.53740628 Ry
Harris-Foulkes estimate = -174.53739490 Ry
@ -484,7 +484,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 5.34E-08, avg # of iterations = 3.1
total cpu time spent up to now is 35.1 secs
total cpu time spent up to now is 15.3 secs
total energy = -174.53741373 Ry
Harris-Foulkes estimate = -174.53741007 Ry
@ -497,7 +497,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 9.86E-09, avg # of iterations = 2.4
total cpu time spent up to now is 36.8 secs
total cpu time spent up to now is 16.8 secs
total energy = -174.53741567 Ry
Harris-Foulkes estimate = -174.53741447 Ry
@ -510,7 +510,7 @@ N of occupied +U levels = 13.732919
Davidson diagonalization with overlap
ethr = 9.17E-10, avg # of iterations = 3.4
total cpu time spent up to now is 38.6 secs
total cpu time spent up to now is 18.6 secs
total energy = -174.53741636 Ry
Harris-Foulkes estimate = -174.53741578 Ry
@ -529,7 +529,7 @@ N of occupied +U levels = 13.732919
atom: 3 charge: 5.6871 magn: 3.3517 constr: 0.0000
atom: 4 charge: 5.6871 magn: -3.3517 constr: 0.0000
total cpu time spent up to now is 40.0 secs
total cpu time spent up to now is 20.0 secs
End of self-consistent calculation
--- enter write_ns ---
@ -681,44 +681,44 @@ N of occupied +U levels = 13.532248
Writing output data file pwscf.save
init_run : 2.45s CPU 2.90s WALL ( 1 calls)
electrons : 16.20s CPU 36.93s WALL ( 1 calls)
init_run : 2.43s CPU 2.58s WALL ( 1 calls)
electrons : 15.31s CPU 17.32s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.38s CPU 0.39s WALL ( 1 calls)
wfcinit : 0.37s CPU 0.37s WALL ( 1 calls)
potinit : 0.13s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 9.62s CPU 9.69s WALL ( 11 calls)
sum_band : 4.38s CPU 16.35s WALL ( 11 calls)
v_of_rho : 0.94s CPU 0.95s WALL ( 12 calls)
newd : 1.10s CPU 10.12s WALL ( 12 calls)
mix_rho : 0.19s CPU 0.19s WALL ( 11 calls)
c_bands : 9.05s CPU 9.09s WALL ( 11 calls)
sum_band : 4.13s CPU 5.04s WALL ( 11 calls)
v_of_rho : 0.93s CPU 0.93s WALL ( 12 calls)
newd : 1.06s CPU 2.23s WALL ( 12 calls)
mix_rho : 0.18s CPU 0.18s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.13s CPU 0.13s WALL ( 192 calls)
cegterg : 9.41s CPU 9.47s WALL ( 88 calls)
cegterg : 8.85s CPU 8.86s WALL ( 88 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 88 calls)
addusdens : 1.85s CPU 13.82s WALL ( 11 calls)
sum_band:bec : 0.01s CPU 0.00s WALL ( 88 calls)
addusdens : 1.86s CPU 2.78s WALL ( 11 calls)
Called by *egterg:
h_psi : 8.40s CPU 8.45s WALL ( 324 calls)
h_psi : 7.85s CPU 7.86s WALL ( 324 calls)
s_psi : 0.31s CPU 0.31s WALL ( 332 calls)
g_psi : 0.02s CPU 0.02s WALL ( 228 calls)
cdiaghg : 0.29s CPU 0.28s WALL ( 316 calls)
cdiaghg : 0.28s CPU 0.28s WALL ( 316 calls)
Called by h_psi:
add_vuspsi : 0.32s CPU 0.30s WALL ( 324 calls)
add_vuspsi : 0.30s CPU 0.30s WALL ( 324 calls)
vhpsi : 0.12s CPU 0.12s WALL ( 324 calls)
General routines
calbec : 0.56s CPU 0.58s WALL ( 832 calls)
fft : 0.66s CPU 0.67s WALL ( 194 calls)
calbec : 0.56s CPU 0.56s WALL ( 832 calls)
fft : 0.64s CPU 0.66s WALL ( 194 calls)
ffts : 0.05s CPU 0.05s WALL ( 46 calls)
fftw : 6.97s CPU 6.90s WALL ( 10332 calls)
interpolate : 0.23s CPU 0.23s WALL ( 46 calls)
fftw : 6.58s CPU 6.64s WALL ( 10332 calls)
interpolate : 0.22s CPU 0.23s WALL ( 46 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
@ -726,10 +726,10 @@ N of occupied +U levels = 13.532248
new_ns : 0.03s CPU 0.03s WALL ( 11 calls)
vhpsi : 0.12s CPU 0.12s WALL ( 324 calls)
PWSCF : 18.83s CPU 40.07s WALL
PWSCF : 17.92s CPU 20.10s WALL
This run was terminated on: 12: 8:17 8Jan2016
This run was terminated on: 21:26:10 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

88
test-suite/pw_lda+U/benchmark.out.SVN.inp=lda+U.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 8:17
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:26:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -238,7 +238,7 @@ N of occupied +U levels = 12.000000
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 randomized atomic wfcs
total cpu time spent up to now is 7.2 secs
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 28.8 Mb
@ -320,7 +320,7 @@ atomic mag. moment = -3.881229
N of occupied +U levels = 12.247098
--- exit write_ns ---
total cpu time spent up to now is 8.7 secs
total cpu time spent up to now is 4.4 secs
total energy = -173.87029877 Ry
Harris-Foulkes estimate = -174.93549708 Ry
@ -333,7 +333,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 8.56E-03, avg # of iterations = 2.2
total cpu time spent up to now is 10.4 secs
total cpu time spent up to now is 5.9 secs
total energy = -174.41311609 Ry
Harris-Foulkes estimate = -174.42300337 Ry
@ -346,7 +346,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 5.87E-04, avg # of iterations = 3.2
total cpu time spent up to now is 12.0 secs
total cpu time spent up to now is 7.6 secs
total energy = -174.43826806 Ry
Harris-Foulkes estimate = -174.42959938 Ry
@ -359,7 +359,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 1.83E-04, avg # of iterations = 1.9
total cpu time spent up to now is 13.6 secs
total cpu time spent up to now is 9.2 secs
total energy = -174.44522463 Ry
Harris-Foulkes estimate = -174.45883685 Ry
@ -372,7 +372,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 1.83E-04, avg # of iterations = 1.5
total cpu time spent up to now is 21.5 secs
total cpu time spent up to now is 10.8 secs
total energy = -174.45733297 Ry
Harris-Foulkes estimate = -174.45515204 Ry
@ -385,7 +385,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 4.46E-05, avg # of iterations = 1.2
total cpu time spent up to now is 37.5 secs
total cpu time spent up to now is 12.3 secs
total energy = -174.46143722 Ry
Harris-Foulkes estimate = -174.45796196 Ry
@ -398,7 +398,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 2.10E-05, avg # of iterations = 1.8
total cpu time spent up to now is 39.2 secs
total cpu time spent up to now is 13.9 secs
total energy = -174.46339897 Ry
Harris-Foulkes estimate = -174.46308242 Ry
@ -411,7 +411,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 2.10E-05, avg # of iterations = 1.6
total cpu time spent up to now is 40.6 secs
total cpu time spent up to now is 15.3 secs
total energy = -174.46877812 Ry
Harris-Foulkes estimate = -174.47148003 Ry
@ -426,7 +426,7 @@ N of occupied +U levels = 12.247098
negative rho (up, down): 2.847E-04 1.903E-04
total cpu time spent up to now is 42.0 secs
total cpu time spent up to now is 16.7 secs
total energy = -174.46630822 Ry
Harris-Foulkes estimate = -174.46978170 Ry
@ -439,7 +439,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 4.31E-06, avg # of iterations = 2.1
total cpu time spent up to now is 43.5 secs
total cpu time spent up to now is 18.1 secs
total energy = -174.47108027 Ry
Harris-Foulkes estimate = -174.47035463 Ry
@ -452,7 +452,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 4.31E-06, avg # of iterations = 1.0
total cpu time spent up to now is 44.9 secs
total cpu time spent up to now is 19.5 secs
total energy = -174.47141318 Ry
Harris-Foulkes estimate = -174.47125495 Ry
@ -465,7 +465,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 1.20E-06, avg # of iterations = 1.1
total cpu time spent up to now is 46.2 secs
total cpu time spent up to now is 20.9 secs
total energy = -174.47151079 Ry
Harris-Foulkes estimate = -174.47143566 Ry
@ -478,7 +478,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 5.32E-07, avg # of iterations = 1.0
total cpu time spent up to now is 47.6 secs
total cpu time spent up to now is 22.3 secs
total energy = -174.47154399 Ry
Harris-Foulkes estimate = -174.47153055 Ry
@ -491,7 +491,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 2.5
total cpu time spent up to now is 51.9 secs
total cpu time spent up to now is 23.7 secs
total energy = -174.47155632 Ry
Harris-Foulkes estimate = -174.47155719 Ry
@ -504,7 +504,7 @@ N of occupied +U levels = 12.247098
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 4.0
total cpu time spent up to now is 57.1 secs
total cpu time spent up to now is 25.6 secs
total energy = -174.47156024 Ry
Harris-Foulkes estimate = -174.47155984 Ry
@ -523,7 +523,7 @@ N of occupied +U levels = 12.247098
atom: 3 charge: 5.6861 magn: 3.3448 constr: 0.0000
atom: 4 charge: 5.6871 magn: -3.3441 constr: 0.0000
total cpu time spent up to now is 58.4 secs
total cpu time spent up to now is 27.0 secs
End of self-consistent calculation
--- enter write_ns ---
@ -675,55 +675,55 @@ N of occupied +U levels = 13.673107
Writing output data file pwscf.save
init_run : 2.41s CPU 6.98s WALL ( 1 calls)
electrons : 22.31s CPU 51.22s WALL ( 1 calls)
init_run : 2.41s CPU 2.58s WALL ( 1 calls)
electrons : 22.10s CPU 24.27s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.36s CPU 0.37s WALL ( 1 calls)
potinit : 0.13s CPU 0.14s WALL ( 1 calls)
wfcinit : 0.38s CPU 0.41s WALL ( 1 calls)
potinit : 0.13s CPU 0.13s WALL ( 1 calls)
Called by electrons:
c_bands : 12.69s CPU 12.94s WALL ( 16 calls)
sum_band : 6.33s CPU 25.65s WALL ( 16 calls)
v_of_rho : 1.36s CPU 1.37s WALL ( 17 calls)
newd : 1.59s CPU 15.46s WALL ( 17 calls)
mix_rho : 0.31s CPU 0.31s WALL ( 16 calls)
c_bands : 12.65s CPU 13.13s WALL ( 16 calls)
sum_band : 6.29s CPU 7.20s WALL ( 16 calls)
v_of_rho : 1.32s CPU 1.36s WALL ( 17 calls)
newd : 1.52s CPU 2.36s WALL ( 17 calls)
mix_rho : 0.30s CPU 0.30s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.19s CPU 0.19s WALL ( 272 calls)
cegterg : 12.38s CPU 12.62s WALL ( 128 calls)
init_us_2 : 0.18s CPU 0.19s WALL ( 272 calls)
cegterg : 12.36s CPU 12.77s WALL ( 128 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 128 calls)
addusdens : 2.69s CPU 21.96s WALL ( 16 calls)
sum_band:bec : 0.01s CPU 0.01s WALL ( 128 calls)
addusdens : 2.61s CPU 3.43s WALL ( 16 calls)
Called by *egterg:
h_psi : 11.06s CPU 11.26s WALL ( 373 calls)
s_psi : 0.40s CPU 0.42s WALL ( 381 calls)
h_psi : 11.07s CPU 11.48s WALL ( 373 calls)
s_psi : 0.43s CPU 0.42s WALL ( 381 calls)
g_psi : 0.03s CPU 0.03s WALL ( 237 calls)
cdiaghg : 0.29s CPU 0.29s WALL ( 365 calls)
cdiaghg : 0.27s CPU 0.29s WALL ( 365 calls)
Called by h_psi:
add_vuspsi : 0.42s CPU 0.41s WALL ( 373 calls)
vhpsi : 0.16s CPU 0.16s WALL ( 373 calls)
add_vuspsi : 0.40s CPU 0.41s WALL ( 373 calls)
vhpsi : 0.15s CPU 0.16s WALL ( 373 calls)
General routines
calbec : 0.77s CPU 0.80s WALL ( 1010 calls)
fft : 0.99s CPU 0.99s WALL ( 279 calls)
ffts : 0.08s CPU 0.08s WALL ( 66 calls)
fftw : 9.31s CPU 9.45s WALL ( 13896 calls)
interpolate : 0.34s CPU 0.35s WALL ( 66 calls)
calbec : 0.74s CPU 0.78s WALL ( 1010 calls)
fft : 0.93s CPU 0.95s WALL ( 279 calls)
ffts : 0.07s CPU 0.07s WALL ( 66 calls)
fftw : 9.17s CPU 9.46s WALL ( 13896 calls)
interpolate : 0.33s CPU 0.34s WALL ( 66 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Hubbard U routines
new_ns : 0.05s CPU 0.05s WALL ( 16 calls)
vhpsi : 0.16s CPU 0.16s WALL ( 373 calls)
vhpsi : 0.15s CPU 0.16s WALL ( 373 calls)
PWSCF : 24.91s CPU 58.44s WALL
PWSCF : 24.70s CPU 27.05s WALL
This run was terminated on: 12: 9:15 8Jan2016
This run was terminated on: 21:26:37 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

88
test-suite/pw_lda+U/benchmark.out.SVN.inp=lda+U_force.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 9:15
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:26:38
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -238,7 +238,7 @@ N of occupied +U levels = 12.000000
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 randomized atomic wfcs
total cpu time spent up to now is 2.8 secs
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 28.8 Mb
@ -393,7 +393,7 @@ atomic mag. moment = -2.967658
N of occupied +U levels = 13.893761
--- exit write_ns ---
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 4.3 secs
total energy = -174.18604535 Ry
Harris-Foulkes estimate = -174.79123784 Ry
@ -406,7 +406,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 1.5
total cpu time spent up to now is 9.0 secs
total cpu time spent up to now is 5.8 secs
total energy = -174.30056999 Ry
Harris-Foulkes estimate = -174.33044072 Ry
@ -419,7 +419,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 9.66E-04, avg # of iterations = 2.8
total cpu time spent up to now is 10.7 secs
total cpu time spent up to now is 7.3 secs
total energy = -174.33844310 Ry
Harris-Foulkes estimate = -174.33504497 Ry
@ -432,7 +432,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 4.09E-04, avg # of iterations = 1.2
total cpu time spent up to now is 12.2 secs
total cpu time spent up to now is 8.7 secs
total energy = -174.34928424 Ry
Harris-Foulkes estimate = -174.34636263 Ry
@ -445,7 +445,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 2.10E-04, avg # of iterations = 1.0
total cpu time spent up to now is 13.8 secs
total cpu time spent up to now is 10.2 secs
total energy = -174.35359647 Ry
Harris-Foulkes estimate = -174.35156451 Ry
@ -458,7 +458,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 5.51E-05, avg # of iterations = 1.8
total cpu time spent up to now is 15.5 secs
total cpu time spent up to now is 11.6 secs
total energy = -174.35621602 Ry
Harris-Foulkes estimate = -174.35650315 Ry
@ -471,7 +471,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 1.10E-05, avg # of iterations = 2.4
total cpu time spent up to now is 17.4 secs
total cpu time spent up to now is 13.2 secs
total energy = -174.35684609 Ry
Harris-Foulkes estimate = -174.35703636 Ry
@ -484,7 +484,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 4.95E-06, avg # of iterations = 2.0
total cpu time spent up to now is 19.1 secs
total cpu time spent up to now is 14.7 secs
total energy = -174.35704157 Ry
Harris-Foulkes estimate = -174.35701713 Ry
@ -497,7 +497,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 3.46E-07, avg # of iterations = 4.0
total cpu time spent up to now is 21.2 secs
total cpu time spent up to now is 16.4 secs
total energy = -174.35709784 Ry
Harris-Foulkes estimate = -174.35708862 Ry
@ -510,7 +510,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 8.15E-08, avg # of iterations = 2.2
total cpu time spent up to now is 22.8 secs
total cpu time spent up to now is 17.9 secs
total energy = -174.35710342 Ry
Harris-Foulkes estimate = -174.35710021 Ry
@ -523,7 +523,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 4.61E-08, avg # of iterations = 1.1
total cpu time spent up to now is 24.4 secs
total cpu time spent up to now is 19.3 secs
total energy = -174.35710646 Ry
Harris-Foulkes estimate = -174.35710423 Ry
@ -536,7 +536,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 7.28E-09, avg # of iterations = 2.6
total cpu time spent up to now is 26.5 secs
total cpu time spent up to now is 20.9 secs
total energy = -174.35710831 Ry
Harris-Foulkes estimate = -174.35710685 Ry
@ -549,7 +549,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 1.09E-09, avg # of iterations = 3.1
total cpu time spent up to now is 28.1 secs
total cpu time spent up to now is 22.5 secs
total energy = -174.35710932 Ry
Harris-Foulkes estimate = -174.35710839 Ry
@ -562,7 +562,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 1.96E-10, avg # of iterations = 2.5
total cpu time spent up to now is 29.5 secs
total cpu time spent up to now is 24.0 secs
total energy = -174.35710993 Ry
Harris-Foulkes estimate = -174.35710933 Ry
@ -575,7 +575,7 @@ N of occupied +U levels = 13.893761
Davidson diagonalization with overlap
ethr = 1.26E-10, avg # of iterations = 1.6
total cpu time spent up to now is 31.0 secs
total cpu time spent up to now is 25.5 secs
total energy = -174.35711031 Ry
Harris-Foulkes estimate = -174.35710993 Ry
@ -594,7 +594,7 @@ N of occupied +U levels = 13.893761
atom: 3 charge: 5.4036 magn: 3.0174 constr: 0.0000
atom: 4 charge: 5.4036 magn: -3.0174 constr: 0.0000
total cpu time spent up to now is 32.9 secs
total cpu time spent up to now is 27.6 secs
End of self-consistent calculation
--- enter write_ns ---
@ -764,59 +764,59 @@ N of occupied +U levels = 13.787264
Writing output data file pwscf.save
init_run : 2.45s CPU 2.56s WALL ( 1 calls)
electrons : 22.54s CPU 30.15s WALL ( 1 calls)
forces : 0.49s CPU 0.51s WALL ( 1 calls)
stress : 2.18s CPU 2.22s WALL ( 1 calls)
init_run : 2.46s CPU 2.56s WALL ( 1 calls)
electrons : 22.19s CPU 24.86s WALL ( 1 calls)
forces : 0.49s CPU 0.59s WALL ( 1 calls)
stress : 2.15s CPU 2.40s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.37s CPU 0.37s WALL ( 1 calls)
potinit : 0.13s CPU 0.13s WALL ( 1 calls)
potinit : 0.13s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 13.15s CPU 13.18s WALL ( 16 calls)
sum_band : 6.13s CPU 8.60s WALL ( 16 calls)
v_of_rho : 1.35s CPU 1.35s WALL ( 17 calls)
newd : 1.59s CPU 6.79s WALL ( 17 calls)
mix_rho : 0.29s CPU 0.29s WALL ( 16 calls)
c_bands : 12.98s CPU 13.08s WALL ( 16 calls)
sum_band : 6.03s CPU 7.29s WALL ( 16 calls)
v_of_rho : 1.32s CPU 1.32s WALL ( 17 calls)
newd : 1.56s CPU 2.95s WALL ( 17 calls)
mix_rho : 0.29s CPU 0.28s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.25s CPU 0.26s WALL ( 368 calls)
cegterg : 12.86s CPU 12.86s WALL ( 128 calls)
init_us_2 : 0.23s CPU 0.25s WALL ( 368 calls)
cegterg : 12.69s CPU 12.69s WALL ( 128 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 128 calls)
addusdens : 2.74s CPU 5.20s WALL ( 16 calls)
sum_band:bec : 0.01s CPU 0.01s WALL ( 128 calls)
addusdens : 2.71s CPU 3.97s WALL ( 16 calls)
Called by *egterg:
h_psi : 11.29s CPU 11.30s WALL ( 429 calls)
s_psi : 0.54s CPU 0.55s WALL ( 517 calls)
h_psi : 11.15s CPU 11.14s WALL ( 429 calls)
s_psi : 0.55s CPU 0.55s WALL ( 517 calls)
g_psi : 0.03s CPU 0.03s WALL ( 293 calls)
cdiaghg : 0.37s CPU 0.38s WALL ( 421 calls)
Called by h_psi:
add_vuspsi : 0.44s CPU 0.43s WALL ( 429 calls)
vhpsi : 0.17s CPU 0.17s WALL ( 429 calls)
vhpsi : 0.18s CPU 0.17s WALL ( 429 calls)
General routines
calbec : 1.32s CPU 1.35s WALL ( 2546 calls)
fft : 1.00s CPU 1.00s WALL ( 289 calls)
ffts : 0.08s CPU 0.07s WALL ( 66 calls)
fftw : 9.52s CPU 9.61s WALL ( 14640 calls)
interpolate : 0.33s CPU 0.33s WALL ( 66 calls)
calbec : 1.32s CPU 1.32s WALL ( 2546 calls)
fft : 0.98s CPU 0.98s WALL ( 289 calls)
ffts : 0.07s CPU 0.07s WALL ( 66 calls)
fftw : 9.21s CPU 9.46s WALL ( 14640 calls)
interpolate : 0.33s CPU 0.32s WALL ( 66 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Hubbard U routines
new_ns : 0.04s CPU 0.05s WALL ( 16 calls)
vhpsi : 0.17s CPU 0.17s WALL ( 429 calls)
vhpsi : 0.18s CPU 0.17s WALL ( 429 calls)
force_hub : 0.13s CPU 0.13s WALL ( 1 calls)
stres_hub : 0.98s CPU 0.98s WALL ( 1 calls)
stres_hub : 0.95s CPU 0.95s WALL ( 1 calls)
PWSCF : 27.85s CPU 35.72s WALL
PWSCF : 27.49s CPU 30.66s WALL
This run was terminated on: 12: 9:51 8Jan2016
This run was terminated on: 21:27: 8 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

94
test-suite/pw_lda+U/benchmark.out.SVN.inp=lda+U_gamma.in
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 9:51
Program PWSCF v.5.4.0 (svn rev. 12348) starts on 24Apr2016 at 21:27: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -238,9 +238,9 @@ N of occupied +U levels = 12.000000
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 randomized atomic wfcs
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 47.7 Mb
per-process dynamical memory: 47.2 Mb
Self-consistent Calculation
@ -393,7 +393,7 @@ atomic mag. moment = -3.387877
N of occupied +U levels = 12.670173
--- exit write_ns ---
total cpu time spent up to now is 3.0 secs
total cpu time spent up to now is 2.7 secs
total energy = -173.70518303 Ry
Harris-Foulkes estimate = -174.83947410 Ry
@ -406,7 +406,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total cpu time spent up to now is 3.0 secs
total energy = -173.99179129 Ry
Harris-Foulkes estimate = -174.00229843 Ry
@ -419,7 +419,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 8.81E-04, avg # of iterations = 4.0
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 3.4 secs
total energy = -174.02350906 Ry
Harris-Foulkes estimate = -174.01727447 Ry
@ -432,7 +432,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 5.42E-04, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 3.8 secs
total energy = -174.03885381 Ry
Harris-Foulkes estimate = -174.04164288 Ry
@ -445,7 +445,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 3.40E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 4.2 secs
total energy = -174.03789035 Ry
Harris-Foulkes estimate = -174.03970793 Ry
@ -458,7 +458,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
total cpu time spent up to now is 4.6 secs
total energy = -174.04704628 Ry
Harris-Foulkes estimate = -174.05328745 Ry
@ -471,7 +471,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 1.0
total cpu time spent up to now is 5.3 secs
total cpu time spent up to now is 5.0 secs
total energy = -174.05335318 Ry
Harris-Foulkes estimate = -174.05247190 Ry
@ -484,7 +484,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 1.27E-05, avg # of iterations = 3.0
total cpu time spent up to now is 5.7 secs
total cpu time spent up to now is 5.4 secs
total energy = -174.05435054 Ry
Harris-Foulkes estimate = -174.05410967 Ry
@ -497,7 +497,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 7.20E-06, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs
total cpu time spent up to now is 5.8 secs
total energy = -174.05481275 Ry
Harris-Foulkes estimate = -174.05443187 Ry
@ -510,7 +510,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 3.40E-06, avg # of iterations = 2.0
total cpu time spent up to now is 6.5 secs
total cpu time spent up to now is 6.2 secs
total energy = -174.05497264 Ry
Harris-Foulkes estimate = -174.05516389 Ry
@ -523,7 +523,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 3.40E-06, avg # of iterations = 2.0
total cpu time spent up to now is 6.9 secs
total cpu time spent up to now is 6.6 secs
total energy = -174.05516660 Ry
Harris-Foulkes estimate = -174.05514695 Ry
@ -536,7 +536,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 6.29E-07, avg # of iterations = 2.0
total cpu time spent up to now is 7.3 secs
total cpu time spent up to now is 7.0 secs
total energy = -174.05522307 Ry
Harris-Foulkes estimate = -174.05522389 Ry
@ -549,7 +549,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 2.11E-07, avg # of iterations = 2.5
total cpu time spent up to now is 7.6 secs
total cpu time spent up to now is 7.4 secs
total energy = -174.05523553 Ry
Harris-Foulkes estimate = -174.05523442 Ry
@ -562,7 +562,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 1.83E-08, avg # of iterations = 4.0
total cpu time spent up to now is 8.1 secs
total cpu time spent up to now is 7.8 secs
total energy = -174.05524091 Ry
Harris-Foulkes estimate = -174.05523998 Ry
@ -575,7 +575,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 1.83E-08, avg # of iterations = 1.0
total cpu time spent up to now is 8.5 secs
total cpu time spent up to now is 8.2 secs
total energy = -174.05524221 Ry
Harris-Foulkes estimate = -174.05524109 Ry
@ -588,7 +588,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 5.78E-09, avg # of iterations = 1.5
total cpu time spent up to now is 8.8 secs
total cpu time spent up to now is 8.6 secs
total energy = -174.05524316 Ry
Harris-Foulkes estimate = -174.05524272 Ry
@ -601,7 +601,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 5.12E-10, avg # of iterations = 4.0
total cpu time spent up to now is 9.3 secs
total cpu time spent up to now is 9.0 secs
total energy = -174.05524348 Ry
Harris-Foulkes estimate = -174.05524319 Ry
@ -614,7 +614,7 @@ N of occupied +U levels = 12.670173
Davidson diagonalization with overlap
ethr = 3.16E-10, avg # of iterations = 1.0
total cpu time spent up to now is 9.6 secs
total cpu time spent up to now is 9.4 secs
total energy = -174.05524367 Ry
Harris-Foulkes estimate = -174.05524350 Ry
@ -633,7 +633,7 @@ N of occupied +U levels = 12.670173
atom: 3 charge: 5.4819 magn: 2.5580 constr: 0.0000
atom: 4 charge: 5.4819 magn: -2.5580 constr: 0.0000
total cpu time spent up to now is 10.0 secs
total cpu time spent up to now is 9.7 secs
End of self-consistent calculation
--- enter write_ns ---
@ -767,59 +767,59 @@ N of occupied +U levels = 14.151630
Writing output data file pwscf.save
init_run : 2.14s CPU 2.36s WALL ( 1 calls)
electrons : 7.47s CPU 7.48s WALL ( 1 calls)
forces : 0.25s CPU 0.25s WALL ( 1 calls)
stress : 0.77s CPU 0.78s WALL ( 1 calls)
init_run : 2.07s CPU 2.12s WALL ( 1 calls)
electrons : 7.44s CPU 7.49s WALL ( 1 calls)
forces : 0.24s CPU 0.24s WALL ( 1 calls)
stress : 0.74s CPU 0.74s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.13s CPU 0.14s WALL ( 1 calls)
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.13s CPU 0.13s WALL ( 1 calls)
Called by electrons:
c_bands : 1.78s CPU 1.78s WALL ( 19 calls)
sum_band : 2.65s CPU 2.64s WALL ( 19 calls)
v_of_rho : 1.58s CPU 1.58s WALL ( 20 calls)
newd : 1.05s CPU 1.25s WALL ( 20 calls)
mix_rho : 0.32s CPU 0.32s WALL ( 19 calls)
c_bands : 1.84s CPU 1.84s WALL ( 19 calls)
sum_band : 2.63s CPU 2.64s WALL ( 19 calls)
v_of_rho : 1.53s CPU 1.54s WALL ( 20 calls)
newd : 1.02s CPU 1.06s WALL ( 20 calls)
mix_rho : 0.32s CPU 0.33s WALL ( 19 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 104 calls)
regterg : 1.74s CPU 1.73s WALL ( 38 calls)
init_us_2 : 0.04s CPU 0.04s WALL ( 104 calls)
regterg : 1.79s CPU 1.80s WALL ( 38 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 38 calls)
addusdens : 1.73s CPU 1.73s WALL ( 19 calls)
addusdens : 1.69s CPU 1.69s WALL ( 19 calls)
Called by *egterg:
h_psi : 1.54s CPU 1.54s WALL ( 117 calls)
s_psi : 0.06s CPU 0.06s WALL ( 139 calls)
g_psi : 0.01s CPU 0.00s WALL ( 77 calls)
h_psi : 1.59s CPU 1.60s WALL ( 117 calls)
s_psi : 0.07s CPU 0.06s WALL ( 139 calls)
g_psi : 0.00s CPU 0.00s WALL ( 77 calls)
rdiaghg : 0.07s CPU 0.06s WALL ( 115 calls)
Called by h_psi:
add_vuspsi : 0.05s CPU 0.05s WALL ( 117 calls)
add_vuspsi : 0.03s CPU 0.05s WALL ( 117 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 117 calls)
General routines
calbec : 0.18s CPU 0.17s WALL ( 668 calls)
fft : 1.18s CPU 1.17s WALL ( 340 calls)
calbec : 0.17s CPU 0.17s WALL ( 668 calls)
fft : 1.14s CPU 1.13s WALL ( 340 calls)
ffts : 0.08s CPU 0.09s WALL ( 78 calls)
fftw : 1.36s CPU 1.32s WALL ( 2102 calls)
interpolate : 0.39s CPU 0.39s WALL ( 78 calls)
fftw : 1.31s CPU 1.30s WALL ( 2102 calls)
interpolate : 0.38s CPU 0.38s WALL ( 78 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 19 calls)
new_ns : 0.00s CPU 0.01s WALL ( 19 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 117 calls)
force_hub : 0.01s CPU 0.01s WALL ( 1 calls)
stres_hub : 0.11s CPU 0.11s WALL ( 1 calls)
PWSCF : 10.81s CPU 11.10s WALL
PWSCF : 10.67s CPU 10.78s WALL
This run was terminated on: 12:10: 2 8Jan2016
This run was terminated on: 21:27:19 24Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

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