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<p>Dear Paolo,</p>
<p>the "patch" is working. Now I can't calculate the dvscf files
using images... I need to use the GRID way...<br>
Not really a solution but at least the problem won't occur in the
official version :)</p>
<p>Yet, the 5th problem remains... Restarting an el-ph calculation
does not work no matter if I use the<br>
calculation from file (trans=.false.) or not. At least for me it
does not work...<br>
</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 09/23/2016 06:21 PM, Paolo Giannozzi
wrote:<br>
</div>
<blockquote
cite="mid:CAPMgbCuFvw5bxU9_auUMEKvreddQiMi_oDX-+dFDsbnTuSO9gw@mail.gmail.com"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<div dir="ltr">
<div>Is the following patch doing (that is: stopping) the job?<br>
---<br>
Index: /home/giannozz/trunk/espresso/PHonon/PH/phq_readin.f90<br>
===================================================================<br>
--- /home/giannozz/trunk/espresso/PHonon/PH/phq_readin.f90
(revision 13008)<br>
+++ /home/giannozz/trunk/espresso/PHonon/PH/phq_readin.f90
(working copy)<br>
@@ -679,6 +679,8 @@<br>
<br>
IF(elph.and.nimage>1) call errore('phq_readin',&<br>
'el-ph with images not implemented',1)<br>
+ IF( fildvscf /= ' ' .and. nimage > 1 ) call
errore('phq_readin',&<br>
+ 'saving dvscf to file images not implemented',1)<br>
<br>
IF (elph.OR.fildvscf /= ' ') lqdir=.TRUE.<br>
---<br>
<br>
</div>
<div>Paolo</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Fri, Sep 23, 2016 at 4:45 PM, Thomas
Brumme <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:thomas.brumme@mpsd.mpg.de" target="_blank">thomas.brumme@mpsd.mpg.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p>I meanwhile had a discussion with Lorenzo Paulatto
about a similar problem.<br>
</p>
<p>I think that it might be a rather specific problem. As
soon as I parallelize only over<br>
q points using start_q and last_q there is no problem -
also for restarting.</p>
<p>Using images I can, in principle, even create the full
dvscf files, without having to<br>
rerun the calculation without images, using split and
cat on the different dvscf files<br>
in the different temp folders. It's tedious but it
works. Yet, in future I will use only<br>
the parallelization over q points for the calculation of
the dvscf.</p>
<p>In summary, the parallelization for PH is not
straightforward and I think that it<br>
might help to store, e.g., the dvscf files for different
representations separately.<br>
But Lorenzo mentioned that system administrators
complain if the number of<br>
written files is large... It could be helpful if there
would be a kind of summary<br>
what can be done using images and what not... I.e. dvscf
(and el-ph) does not<br>
work if image parallelization is used, especially if the
different representations<br>
of one q point are split across different images. For
el-ph the code does not<br>
start, but maybe a similar check can be added for the
dvscf files?</p>
<p>Well, or maybe not, I don't know :)<br>
</p>
<div>
<div class="h5"> <br>
<div>On 09/23/2016 04:24 PM, Paolo Giannozzi wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">has anybody any idea? P.<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Sep 14, 2016 at
1:30 PM, Thomas Brumme <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:thomas.brumme@mpsd.mpg.de"
target="_blank">thomas.brumme@mpsd.mpg.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0
0 0 .8ex;border-left:1px #ccc
solid;padding-left:1ex">Dear all,<br>
<br>
I think I found a bug in the image
parallelization of PH - or I'm doing<br>
something wrong.<br>
I used the version 5.4 but the problem is also
there if I use the 6.0 beta.<br>
Maybe someone remembers my email few days ago
to the normal email list<br>
concerning<br>
the parallelization using the GRID technique -
the problem I encounter<br>
here is essentially<br>
the same. As an example, I use a modified
run_example_1 of the<br>
Recover_example<br>
directory of PH.<br>
<br>
Description of the problem:<br>
<br>
0. (Following the example) I did an scf
calculation using 2 CPUs with:<br>
<br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='aluminum',<br>
pseudo_dir = './',<br>
outdir='./tempdir/'<br>
/<br>
&system<br>
ibrav= 2, celldm(1) =7.5, nat= 1, ntyp=
1,<br>
ecutwfc =15.0,<br>
occupations='smearing',
smearing='methfessel-paxton', degauss=0.05,<br>
la2F = .true.,<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
Al 26.98 Al.pz-vbc.UPF<br>
ATOMIC_POSITIONS<br>
Al 0.00 0.00 0.00<br>
K_POINTS {automatic}<br>
16 16 16 0 0 0<br>
<br>
<br>
1. I'll do the scf calculation using 2 CPUS
and:<br>
<br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='aluminum',<br>
pseudo_dir = './',<br>
outdir='./tempdir/'<br>
/<br>
&system<br>
ibrav= 2, celldm(1) =7.5, nat= 1, ntyp=
1,<br>
ecutwfc =15.0,<br>
occupations='smearing',
smearing='methfessel-paxton', degauss=0.05<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
Al 26.98 Al.pz-vbc.UPF<br>
ATOMIC_POSITIONS<br>
Al 0.00 0.00 0.00<br>
K_POINTS {automatic}<br>
8 8 8 0 0 0<br>
<br>
<br>
2. I'll do a phonon calculation including
storing the dvscf files and<br>
using images.<br>
More specifically I used:<br>
<br>
mpirun -np 4 ph.x -ni 2 < <a
moz-do-not-send="true"
href="http://al.elph.in" rel="noreferrer"
target="_blank">al.elph.in</a><br>
<br>
with <a moz-do-not-send="true"
href="http://al.elph.in" rel="noreferrer"
target="_blank">al.elph.in</a> given by:<br>
<br>
Electron-phonon coefficients for Al<br>
&inputph<br>
tr2_ph=1.0d-10,<br>
prefix='aluminum',<br>
fildvscf='aldv',<br>
amass(1)=26.98,<br>
outdir='./tempdir/',<br>
fildyn='al.dyn',<br>
! electron_phonon='interpolated'<wbr>,<br>
! el_ph_sigma=0.005,<br>
! el_ph_nsigma=10,<br>
! recover=.true.<br>
! trans=.false.,<br>
ldisp=.true.<br>
max_seconds=6,<br>
nq1=4, nq2=4, nq3=4<br>
/<br>
<br>
I used max_seconds in order to simulate the
finite run time we have on<br>
our HPC.<br>
Restarting with recover=.true. works fine...
I.e. I used:<br>
<br>
Electron-phonon coefficients for Al<br>
&inputph<br>
tr2_ph=1.0d-10,<br>
prefix='aluminum',<br>
fildvscf='aldv',<br>
amass(1)=26.98,<br>
outdir='./tempdir/',<br>
fildyn='al.dyn',<br>
! electron_phonon='interpolated'<wbr>,<br>
! el_ph_sigma=0.005,<br>
! el_ph_nsigma=10,<br>
recover=.true.<br>
! trans=.false.,<br>
ldisp=.true.<br>
max_seconds=6,<br>
nq1=4, nq2=4, nq3=4<br>
/<br>
<br>
<br>
3. Now I want to collect all data using no
images:<br>
<br>
mpirun -np 2 ph.x < <a
moz-do-not-send="true"
href="http://al.elph.in" rel="noreferrer"
target="_blank">al.elph.in</a><br>
<br>
with the same input file as given in 2.<br>
<br>
I'll get the error "Possibly too few bands at
point ..." once the code<br>
wants to<br>
recalculate the wave functions for the q
points which were calculated<br>
only on<br>
the second image, i.e., for q points 6, 7, and
8.<br>
<br>
If I check the charge_density.dat files in the
subfolders of the q<br>
points in the<br>
_ph0 directory I find that they're empty.
Thus, I copied the q<br>
subfolders of the<br>
second image by hand to the folder of the
first image using:<br>
<br>
cp -r _ph1/aluminum.q_* _ph0/<br>
<br>
If I now restart without images, using the
input of 2. it works...<br>
Everything is fine...<br>
<br>
<br>
4. Now I can also calculate the el-ph
parameters using the input:<br>
<br>
Electron-phonon coefficients for Al<br>
&inputph<br>
tr2_ph=1.0d-10,<br>
prefix='aluminum',<br>
fildvscf='aldv',<br>
amass(1)=26.98,<br>
outdir='./tempdir/',<br>
fildyn='al.dyn',<br>
electron_phonon='<wbr>interpolated',<br>
el_ph_sigma=0.005,<br>
el_ph_nsigma=10,<br>
! recover=.true.<br>
trans=.false.,<br>
ldisp=.true.<br>
! max_seconds=6,<br>
nq1=4, nq2=4, nq3=4<br>
/<br>
<br>
<br>
5. Another problem I encounter is the
following... Suppose the run time<br>
is not enough to<br>
finish the el-ph calculations, i.e., instead
of the input in 4. I use:<br>
<br>
Electron-phonon coefficients for Al<br>
&inputph<br>
tr2_ph=1.0d-10,<br>
prefix='aluminum',<br>
fildvscf='aldv',<br>
amass(1)=26.98,<br>
outdir='./tempdir/',<br>
fildyn='al.dyn',<br>
electron_phonon='<wbr>interpolated',<br>
el_ph_sigma=0.005,<br>
el_ph_nsigma=10,<br>
! recover=.true.<br>
trans=.false.,<br>
ldisp=.true.<br>
max_seconds=6,<br>
nq1=4, nq2=4, nq3=4<br>
/<br>
<br>
The code will stop at a certain point (in my
case the 4th q point). If I<br>
now restart the calculation<br>
using:<br>
<br>
Electron-phonon coefficients for Al<br>
&inputph<br>
tr2_ph=1.0d-10,<br>
prefix='aluminum',<br>
fildvscf='aldv',<br>
amass(1)=26.98,<br>
outdir='./tempdir/',<br>
fildyn='al.dyn',<br>
electron_phonon='<wbr>interpolated',<br>
el_ph_sigma=0.005,<br>
el_ph_nsigma=10,<br>
recover=.true.<br>
trans=.false.,<br>
ldisp=.true.<br>
! max_seconds=6,<br>
nq1=4, nq2=4, nq3=4<br>
/<br>
<br>
I get (again) the error message "Possibly too
few bands at point ..."<br>
once the code wants to calculate<br>
the wave functions for the 4th q point (the
one it stopped before)...<br>
All other points are fine...<br>
<br>
<br>
I think that the whole problem is related to
the storing of the wave<br>
functions and the charge density.<br>
Maybe I'm doing something really wrong, but I
don't see any obvious<br>
error in the input... Also I don't<br>
see any input variable for ph which influences
the saving of wave<br>
functions...<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
--<br>
Dr. rer. nat. Thomas Brumme<br>
Max Planck Institute for the Structure and
Dynamics of Matter<br>
Luruper Chaussee 149<br>
22761 Hamburg<br>
<br>
Tel: <a moz-do-not-send="true"
href="tel:%2B49%20%280%2940%208998%206557"
value="+494089986557" target="_blank">+49
(0)40 8998 6557</a><br>
<br>
email: <a moz-do-not-send="true"
href="mailto:Thomas.Brumme@mpsd.mpg.de"
target="_blank">Thomas.Brumme@mpsd.mpg.de</a><br>
<br>
______________________________<wbr>_________________<br>
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target="_blank">Q-e-developers@qe-forge.org</a><br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze
Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208,
33100 Udine, Italy<br>
Phone <a moz-do-not-send="true"
href="tel:%2B39-0432-558216"
value="+390432558216" target="_blank">+39-0432-558216</a>,
fax <a moz-do-not-send="true"
href="tel:%2B39-0432-558222"
value="+390432558222" target="_blank">+39-0432-558222</a><br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
<pre>______________________________<wbr>_________________
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</pre>
</blockquote>
<pre cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: <a moz-do-not-send="true" href="tel:%2B49%20%280%2940%208998%206557" value="+494089986557" target="_blank">+49 (0)40 8998 6557</a>
email: <a moz-do-not-send="true" href="mailto:Thomas.Brumme@mpsd.mpg.de" target="_blank">Thomas.Brumme@mpsd.mpg.de</a>
</pre>
</div></div></div>
______________________________<wbr>_________________
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<a moz-do-not-send="true" href="http://qe-forge.org/mailman/listinfo/q-e-developers" rel="noreferrer" target="_blank">http://qe-forge.org/mailman/<wbr>listinfo/q-e-developers</a>
</blockquote></div>
--
<div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
</div></div></div></div></div>
</div>
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@mpsd.mpg.de">Thomas.Brumme@mpsd.mpg.de</a>
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