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
