Commit b406ac86 authored by spigafi's avatar spigafi

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
parent d5641dc1
......@@ -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
......
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.
......
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.
......
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.
......
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.
......
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.
......
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)