I don't know for sure but and i encourage someone else to give a better explenation if any. However, i suggest two things:
1) in the scf you can use as many nodes and processors you need. You might want to use wf_collect=.true. It works in writing and not in the reading process and it avoids conflicts between pw.x and ph.x 2) i personally do not use the wavefunction collector because once i find the best number of nodes and processors in terms of scalability (but this is architecture dependent) i freez it forever for that system. So you might want to try and error apprach i.e. 1 proc- 10 proc-20proc but it debends on the architecture of your nodes. Still i suggest to use 1 node and n processors which you are going to define by testing. 3) you found that problem because of the very small number of k-points. Just to give e try use K_POINTS automatic 4 4 4 0 0 0 In the scf run and try to use more processors in your ph.x Sent from my iPhone > On 27/ago/2014, at 15:44, "Samin, Adib J." <samin.2 at buckeyemail.osu.edu> > wrote: > > Actually, I was running it with two processors on one node but after trying > it with one processor it worked. So thanks again for all your help. > > In any case, I was just doing this example to get familiar with the procedure > and I am planning to use it for my own research. In that case the simulation > will be more complicated involving many atoms. How would I know how many > processors to use? > > Is there a general rule of thumb that I can use to help guide me for the > future? > > > > Thanks, > > Adib Samin > > > > > > > > > From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf > of Vincenzo Verdolino <vincenzo.verdolino at gmail.com> > Sent: Wednesday, August 27, 2014 3:53 AM > To: PWSCF Forum > Subject: Re: [Pw_forum] Ph.x code help > > did you try to run both the scf and the ph.x job with 1 node and 1 proc? > > >> On Tue, Aug 26, 2014 at 6:32 PM, Samin, Adib J. <samin.2 at >> buckeyemail.osu.edu> wrote: >> Yes it is. >> >> Thanks, >> >> Adib Samin >> >> >> >> >> >> >> ________________________________________ >> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on >> behalf of Vincenzo Verdolino <vincenzo.verdolino at gmail.com> >> Sent: Tuesday, August 26, 2014 12:12 PM >> To: PWSCF Forum >> Subject: Re: [Pw_forum] Ph.x code help >> >> Quick question >> >> Is the Pseudo Potential the one suggested in the test input file? I see you >> are usin a pz one...i don't know but could you double check that?? >> >> Sent from my iPhone >> >> > On 26/ago/2014, at 17:53, "Samin, Adib J." <samin.2 at >> > buckeyemail.osu.edu> wrote: >> > >> > Dear Quantum Espresso Users, >> > >> > Thanks again for all your help. I was finally able to run the ph.x code >> > but I am still not generating the dynamical matrix but rather a blank file. >> > I have attached the output of the ph.x code for the input files below. Any >> > help on this matter would be appraciated. >> > >> > Atomic displacements: >> > There are 2 irreducible representations >> > >> > Representation 1 3 modes -T_2g G_25' G_5+ To be done >> > >> > Representation 2 3 modes -T_1u G_15 G_4- Not done in this >> > run >> > >> > Compute atoms: 1, 2, >> > >> > >> > >> > Alpha used in Ewald sum = 0.7000 >> > PHONON : 0.56s CPU 0.61s WALL >> > >> > >> > >> > Representation # 1 modes # 1 2 3 >> > >> > Self-consistent Calculation >> > >> > iter # 1 total cpu time : 0.9 secs av.it.: 5.0 >> > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-06 >> > >> > iter # 2 total cpu time : 1.3 secs av.it.: 9.5 >> > thresh= 0.434E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-08 >> > >> > iter # 3 total cpu time : 1.7 secs av.it.: 9.5 >> > thresh= 0.566E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-10 >> > >> > iter # 4 total cpu time : 2.1 secs av.it.: 8.8 >> > thresh= 0.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-13 >> > >> > iter # 5 total cpu time : 2.5 secs av.it.: 9.4 >> > thresh= 0.172E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-15 >> > >> > End of self-consistent calculation >> > >> > Convergence has been achieved >> > >> > Stopping because representation 2 is not done >> > >> > >> > Thanks, >> > >> > Adib Samin >> > >> > >> > Adib Samin >> > Postdoc >> > The Department of Aerospace and Mechanical Engineering >> > The Ohio State University >> > >> > >> > >> > ________________________________________ >> > From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on >> > behalf of Samin, Adib J. <samin.2 at buckeyemail.osu.edu> >> > Sent: Tuesday, August 26, 2014 11:08 AM >> > To: PWSCF Forum >> > Subject: Re: [Pw_forum] Ph.x code help >> > >> > Thank you so much for all your help. I was finally able to run the code by >> > reducing the number of processors being used. >> > I still have one question however. The si.dynG file I am creating seems to >> > be a blank file. Is that correct? >> > I am currently attempting to run dynmat.x to diagonalize the matrix but I >> > am concerned because I don't see the matrix. >> > >> > Thanks, >> > >> > Adib Samin >> > >> > >> > >> > >> > >> > >> > ________________________________________ >> > From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on >> > behalf of Vincenzo Verdolino <vincenzo.verdolino at gmail.com> >> > Sent: Tuesday, August 26, 2014 10:53 AM >> > To: PWSCF Forum >> > Subject: Re: [Pw_forum] Ph.x code help >> > >> > 12 pros is fine for the scf but try to change it for ph.x >> > >> > Sent from my iPhone >> > >> >> On 26/ago/2014, at 16:19, "Samin, Adib J." <samin.2 at >> >> buckeyemail.osu.edu> wrote: >> >> >> >> Thank you for your response. I am still getting errors running the code. >> >> I am indeed running it in parallel using 12 processors. How do I check >> >> for the consistencies mentioned below? >> >> Any clarification would be greatly appreciated. >> >> >> >> Thanks, >> >> >> >> Adib Samin >> >> >> >> >> >> >> >> >> >> >> >> >> >> ________________________________________ >> >> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on >> >> behalf of Ari P Seitsonen <Ari.P.Seitsonen at iki.fi> >> >> Sent: Tuesday, August 26, 2014 9:59 AM >> >> To: PWSCF Forum >> >> Subject: Re: [Pw_forum] Ph.x code help >> >> >> >> Dear Adib Samin, >> >> >> >> How did you try to run the example, parallellising over the >> >> representations/q vectors? If yes, how many MPI tasks did you ask for, how >> >> many partitions for the representations/q vectors? Please check whether >> >> these are consistent. >> >> >> >> Greetings from Sunny Montrouge, >> >> >> >> apsi >> >> >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> >> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / >> >> http://www.iki.fi/~apsi/ >> >> Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris >> >> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> >> >> >> >> >>> On Tue, 26 Aug 2014, Samin, Adib J. wrote: >> >>> >> >>> >> >>> Thank you for your help. >> >>> >> >>> I have attached below the scf.in file. I hope that helps in diagnosing >> >>> the >> >>> problem. >> >>> >> >>> &control >> >>> calculation='scf' >> >>> restart_mode='from_scratch', >> >>> pseudo_dir='./' >> >>> outdir='/nfs/11/osu7834/' >> >>> prefix='SIPH', >> >>> / >> >>> &system >> >>> ibrav=2, celldm(1)=10.20, nat=2, ntyp=1, >> >>> ecutwfc =16.0 >> >>> / >> >>> &electrons >> >>> conv_thr = 1.0d-9 >> >>> mixing_beta = 0.7 >> >>> / >> >>> ATOMIC_SPECIES >> >>> Si 28.0855 Si.pz-vbc.UPF >> >>> ATOMIC_POSITIONS >> >>> Si 0.00 0.00 0.00 >> >>> Si 0.25 0.25 0.25 >> >>> K_POINTS >> >>> 10 >> >>> 0.1250000 0.1250000 0.1250000 1.00 >> >>> 0.1250000 0.1250000 0.3750000 3.00 >> >>> 0.1250000 0.1250000 0.6250000 3.00 >> >>> 0.1250000 0.1250000 0.8750000 3.00 >> >>> 0.1250000 0.3750000 0.3750000 3.00 >> >>> 0.1250000 0.3750000 0.6250000 6.00 >> >>> 0.1250000 0.3750000 0.8750000 6.00 >> >>> 0.1250000 0.6250000 0.6250000 3.00 >> >>> 0.3750000 0.3750000 0.3750000 1.00 >> >>> 0.3750000 0.3750000 0.6250000 3.00 >> >>> >> >>> >> >>> Thanks, >> >>> >> >>> Adib Samin >> >>> >> >>> >> >>> Adib Samin >> >>> >> >>> Postdoc >> >>> >> >>> The Department of Aerospace and Mechanical Engineering >> >>> >> >>> The Ohio State University >> >>> >> >>> >> >>> >> >>> >> >>> ? >> >>> >> >>> >> >>> >> >>> ____________________________________________________________________________ >> >>> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on >> >>> behalf of >> >>> Vincenzo Verdolino <vincenzo.verdolino at gmail.com> >> >>> Sent: Tuesday, August 26, 2014 5:38 AM >> >>> To: PWSCF Forum >> >>> Subject: Re: [Pw_forum] Ph.x code help >> >>> Dear, >> >>> >> >>> just make sure you >> >>> >> >>> cp -r -f SIPH.save /nfs/11/osu7834/ >> >>> >> >>> sometimes it happens that your outir in the scf calculation is not the >> >>> same >> >>> specified in your ph.x calculation >> >>> >> >>> could you also paste the scf.in job file? >> >>> >> >>> thanks >> >>> >> >>> vincenzo >> >>> >> >>> >> >>> On Mon, Aug 25, 2014 at 10:07 PM, Samin, Adib J. >> >>> <samin.2 at buckeyemail.osu.edu> wrote: >> >>> >> >>> Dear Quantum Espresso users, >> >>> >> >>> >> >>> I am trying to run the ph.x executable using a simple silicon >> >>> example which I found online. I first perform the scf >> >>> calculation and save the results and then use the same >> >>> outdirectory and prefix when running the ph.x code. However, I >> >>> keep getting the same error which says: >> >>> >> >>> 'Error in routine image_q_irr (1): >> >>> >> >>> some images have no rapp' >> >>> >> >>> I have attached the ph input file. >> >>> >> >>> I would really appreciate it if someone can help explain to me >> >>> why this is happening. >> >>> >> >>> >> >>> Phonons of Si at Gamma >> >>> &inputph >> >>> tr2_ph=1.0d-14, >> >>> amass(1)=28.0855, >> >>> prefix='SIPH', >> >>> outdir='/nfs/11/osu7834/' >> >>> fildyn='si.dynG', >> >>> / >> >>> 0.0 0.0 0.0 >> >>> >> >>> >> >>> >> >>> Thanks, >> >>> >> >>> Adib Samin >> >>> >> >>> >> >>> >> >>> >> >>> Adib Samin >> >>> >> >>> Postdoc >> >>> >> >>> The Department of Aerospace and Mechanical Engineering >> >>> >> >>> The Ohio State University >> >>> >> >>> >> >>> _______________________________________________ >> >>> Pw_forum mailing list >> >>> Pw_forum at pwscf.org >> >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> >> Pw_forum mailing list >> >> Pw_forum at pwscf.org >> >> http://pwscf.org/mailman/listinfo/pw_forum >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... 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