[Pw_forum] Problem with high accuracy and parallel ph.x (Mohammad Saghayezhian)
Dear Andrea, Thanks for reply. The nkp in my calculation is far less than 4. As I know, the symmetry reduces nkp, therefore for a mesh of 30*30*28 the max nkp is 25200, So if the problem rooted in max nkp parameter, above mesh should not make any problem, there are some tests that I did for checking the valid nkp and cut-off energy: Cut-off(Ry) , Kpoints: 33, 22*22*18 (OK) 35, 25*25*22 (OK) 35, 30*30*26 () 38, 22*22*18 (OK) 38, 30*30*26 (Failed) 40, 30*30*26 (Failed) All of above number kpoints are lower that nkp max (4). I also run the calculation without npool option to provide higher memory for large cut-off. but still I wonder why the last two calculation did not worked! Could it be due to optimization deficiency in compilation of ph.x files? Please take a look at this links: http://www.democritos.it/pipermail/pw_forum/2005-February/002070.html http://www.democritos.it/pipermail/pw_forum/2005-February/002074.html Thanks a lot On Thu, Fri, 01 Jul 2011 10:01:48 +0200, Andrea Dal Corso wrote: >Please note that the maximum number of k points is still a parameter in >QE (presently set to 4), so to make phonon calculations with a very >large mesh of k points you have to increase the value of npk in >Modules/parameters.f90. >HTH, >Andrea On Thu, 2011-06-30 at 11:58 +0330, Mohammad Saghayezhian wrote: > Dear All, > > When I perform the scf calculation with high kp (45 45 45) and cut-off > (42 Ry), the parallel execution ph.x fails and stops (q-points in > ph.in: 4 4 3). but lowering the kp (15 15 15) and cut-off (22 Ry) > solves the problem and the parallel ph.x goes on without any problem. > Does this mean that I can not calculate phonon spectra with this > accuracy? > Also, the calculations are for metals. -- ------- Mohammad Saghayezhian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110701/15c07274/attachment.htm
[Pw_forum] Problem with high accuracy and parallel ph.x
Dear All, When I perform the scf calculation with high kp (45 45 45) and cut-off (42 Ry), the parallel execution ph.x fails and stops (q-points in ph.in: 4 4 3). but lowering the kp (15 15 15) and cut-off (22 Ry) solves the problem and the parallel ph.x goes on without any problem. Does this mean that I can not calculate phonon spectra with this accuracy? Also, the calculations are for metals. > Dear PWscf users, > > I have encountered a problem during parallel execution of ph,x > > Actually the parallel pw,x performs good and without any error, but ph.x does not work, > I lowered the kpoints and kinetic-energy cut-off and the problem solved and ph.x works properly. > I need high accuracy in my calculation, so I cannot lower the kpoints and cut-off. > How can I perform parallel ph.x without lowering the computational parameters? > > Any help would be appreciated. > Thanks. > > -- ----- > Mohammad Saghayezhian > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/23db6c38/attachment.html -- ------- Mohammad Saghayezhian -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/86b6a20a/attachment.htm
[Pw_forum] Problem with high accuracy and parallel ph.x
Dear PWscf users, I have encountered a problem during parallel execution of ph,x Actually the parallel pw,x performs good and without any error, but ph.x does not work, I lowered the kpoints and kinetic-energy cut-off and the problem solved and ph.x works properly. I need high accuracy in my calculation, so I cannot lower the kpoints and cut-off. How can I perform parallel ph.x without lowering the computational parameters? Any help would be appreciated. Thanks. --- Mohammad Saghayezhian -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110629/74597557/attachment.htm
[Pw_forum] phonon calculation
Hi, I want to perform a phonon calculation using QE 4.1.2. The scf calculation runs properly, but when I run ph.x it does not go forward and stuck in this step; Program PHONONv.4.1.2 starts ... Today is 28Jun2011 at 10: 0:21 Parallel version (MPI) Number of processors in use: 16 K-points division: npool =2 R & G space division: proc/pool =8 Ultrasoft (Vanderbilt) Pseudopotentials The ph,in file is fine and runs well on other computres, here is the ph,in: phonons tr2_ph=1.0d-14, prefix='Au', ldisp=.true., nq1=4 , nq2=4 , nq3=4, amass(1)=196.96655, outdir='/home-fs4/hp0070/data-stress/Au/LDA/FccC4.45/phonon/', fildyn='Au.dyn', / Do you have any idea why this happens? any help would be appreciated. thanks a lot --- Mohammad Saghayezhian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110628/43d7ef75/attachment.htm
[Pw_forum] -rsh error in phonon calculation
Hello everybody, I have a job file that perform a scf calculation (pw.x) and phonon calculation (ph.x). the script runs good for pw.x but when It reaches to run ph.x it gives me this error: Unable to read script file because of error: ERROR! invalid option argument "-rsh" mpi is fine and the espresso version is 4.1.2 and it does good for any other calculation but for phonon calculation that error appears here is the script: #!/bin/csh -f #$ -N Auphon #$ -S /bin/csh #$ -pe mpi_o_* 16 #$ -M m.saghayezhian at gmail.com #$ -m baes #$ -o $JOB_NAME.$JOB_ID.out #$ -notify #$ -cwd #$ -l h_rt=200:00:00 set mpi="/home-fs4/sp0088/mpi/xeon/mvapich-1.1/bin/mpirun_rsh" set pwx="/home-fs4/hp0070/softs/espresso-4.1.2/bin/pw.x" set phx="/home-fs4/hp0070/softs/espresso-4.1.2/bin/ph.x" set case=aup set wdir=`pwd` set scratchfile="/scratch/hp0070/$case" #set makdir="mkdir -p $scratchfile" #set deldir="rm -rf $scratchfile" set HOSTFILE="$TMPDIR/machines" cat $HOSTFILE > $wdir/$case.host set nodes=16 setenv MKL_NUM_THREADS 1 setenv OMP_NUM_THREADS 1 mkdir -p $scratchfile @ i=1 while ( $i <= $nodes ) set node=` head -$i $wdir/$case.host | tail -1 ` rsh $node $makdir @ i= $i + 4 end # cat $PE_HOSTFILE | cut -c 1-6 > .hostfile # HOSTFILE=".hostfile" # HOSTFILE=$PE_HOSTFILE echo $NSLOTS ### Here we have a real running command $mpi -rsh -np 16 -legacy -hostfile $wdir/$case.host $pwx -npool 2 < $wdir/au-a3.90108 > $wdir/scf.out cat << end2 > $wdir/ph.in phonon tr2_ph=1.0d-14, prefix='Au', ldisp=.true., nq1=4 , nq2=4 , nq3=4, amass(1)=196.96655, outdir='./', fildyn='au.dyn', / end2 $mpi -rsh -np 16 -legacy -hostfile $wdir/$case.host $phx -npool 2 < $wdir/ ph.in > $wdir/ph.out rm -rf $scratchfile #./job1 #/homes/hp0070/bin/killpwx ./$case.host rm -rf $scratchfile @ i=1 while ( $i <= $nodes ) set node=` head -$i $wdir/$case.host | tail -1 ` rsh $node $deldir @ i= $i + 4 end echo finished --- Mohammad Saghayezhian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110626/3cb65978/attachment.htm
[Pw_forum] constraint vc-relax
Dear All, I want to relax the lattice parameters of a orthorhombic lattice, but one of parameters should be hold fixed and the remaining 2 are free to relax. how can i perform this task in PWscf? Any help would be appreciated. Regards. --- Mohammad Saghayezhian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/eace7f71/attachment.htm
