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quantum-espresso/COUPLE/tests/h2o-mt-blyp.cp.f-0.ref

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Calling CPV library interface with these flags:
communicator index: 3
communicator size: 8
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in"
Program CP v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:52: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/O.blyp-mt.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/H.blyp-vbc.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 100 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 457 457 113 20877 20877 2598
Max 460 460 116 20884 20884 2604
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 9 1 1 8
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 46656
Number of x-y planes for each processors:
nr3l = 9 9 9 9 9 9 9 9
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 9 1 1 8
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 46656
Number of x-y planes for each processors:
nr3sl = 9 9 9 9 9 9 9 9
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 10439 10442 10439.88
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 10439 10442 10439.88
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 1299 1302 1301.00
System geometry initialization
------------------------------
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00006 with 4 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000
2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000
3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000
4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000
5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000
6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000
7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000
8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000
9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000
10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000
11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000
12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000
13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000
14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000
15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000
16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000
17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000
18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000
19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000
20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000
21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000
22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000
23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000
24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000
25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000
26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000
27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000
28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000
29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000
30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000
31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000
32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000
33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000
34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000
35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000
36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000
37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000
38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000
39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000
40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000
41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000
42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000
43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000
44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000
45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000
46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000
47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000
48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000
49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000
50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000
51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000
52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000
53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000
54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000
55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000
56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000
57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000
58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000
59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000
60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000
61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000
62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000
63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000
64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000
65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000
66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000
67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000
68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000
69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000
70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000
71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000
72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000
73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000
74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000
75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000
76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000
77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000
78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000
79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000
82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000
85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000
86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000
89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
total energy = -17.17842 Hartree a.u.
kinetic energy = 12.58528 Hartree a.u.
electrostatic energy = -18.19051 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32929 Hartree a.u.
n-l pseudopotential energy = 1.95843 Hartree a.u.
exchange-correlation energy = -4.20234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 23532
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.21050589 0.02998249 -0.00360890
0.02998249 -0.21060143 -0.00234024
-0.00360890 -0.00234024 -0.08844614
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O 0.235873E-02 0.235085E-02 0.270774E-03
H -0.242591E-02 0.605181E-03 0.162770E-03
H 0.607669E-03 -0.241643E-02 0.100089E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/akohlmey/compile/espresso-qmmm/tmp//h2o_51.save
restart file written in 0.103 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.44687 0.44687 (AU)
ekin : 11.30009 11.30009 (AU)
epot : -28.24112 -28.24112 (AU)
total energy : -14.77337 -14.77337 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -14.77337 -14.77337 (AU)
econs : -14.77337 -14.77337 (AU)
pressure : 7.21895 7.21895 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.87s CPU 2.00s WALL ( 1 calls)
main_loop : 9.15s CPU 20.14s WALL ( 100 calls)
Called by main_loop:
move_electro : 8.96s CPU 19.69s WALL ( 100 calls)
ortho : 0.13s CPU 0.30s WALL ( 101 calls)
updatc : 0.01s CPU 0.02s WALL ( 101 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.01s WALL ( 102 calls)
Called by move_electrons:
rhoofr : 1.37s CPU 2.82s WALL ( 101 calls)
vofrho : 6.77s CPU 15.15s WALL ( 101 calls)
dforce : 0.85s CPU 1.82s WALL ( 202 calls)
calphi : 0.00s CPU 0.00s WALL ( 101 calls)
nlfl : 0.01s CPU 0.01s WALL ( 101 calls)
Called by ortho:
ortho_iter : 0.06s CPU 0.14s WALL ( 101 calls)
rsg : 0.03s CPU 0.07s WALL ( 101 calls)
rhoset : 0.02s CPU 0.04s WALL ( 101 calls)
sigset : 0.01s CPU 0.02s WALL ( 101 calls)
tauset : 0.01s CPU 0.03s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.01s CPU 0.06s WALL ( 101 calls)
nlsm1 : 0.00s CPU 0.01s WALL ( 102 calls)
nlsm2 : 0.01s CPU 0.06s WALL ( 101 calls)
fft : 2.25s CPU 6.28s WALL ( 808 calls)
ffts : 0.55s CPU 1.17s WALL ( 202 calls)
fftw : 1.16s CPU 2.68s WALL ( 606 calls)
fft_scatter : 1.67s CPU 7.71s WALL ( 1616 calls)
betagx : 0.26s CPU 0.42s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.73s CPU 1.67s WALL ( 1 calls)
init_dim : 0.03s CPU 0.09s WALL ( 1 calls)
newnlinit : 0.10s CPU 0.48s WALL ( 1 calls)
from_scratch : 0.10s CPU 0.22s WALL ( 1 calls)
ortho_iter : 0.06s CPU 0.14s WALL ( 101 calls)
CP : 10.08s CPU 22.30s WALL
This run was terminated on: 11:52:23 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libcpv finished with exit status 0
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