If you mean like mpirun then yes.
Amir M. Mofrad ________________________________ From: [email protected] <[email protected]> on behalf of Paolo Giannozzi <[email protected]> Sent: Tuesday, February 2, 2016 2:30 PM To: PWSCF Forum Subject: Re: [Pw_forum] Phonon_Calculations Has your machine a parallel file system? Paolo On Tue, Feb 2, 2016 at 5:35 PM, Mofrad, Amir Mehdi (MU-Student) <[email protected]<mailto:[email protected]>> wrote: Thank you for your reply Dr. Paulatto. The problem is that I used to run the same type of calculation (scf first and then phonon calculation) on my personal computers and never had got this error (I got other errors which I was able to solve). However, when I try to do this calculation on a cluster it gives me the error that I mentioned in the previous email. In order to be clear, I put the input files of both scf and phonon calculations here: SCF INPUT: &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './scratch' , wfcdir = './scratch' , pseudo_dir = '../../../pseudo' , prefix = 'LTA' , verbosity = 'high' , etot_conv_thr = 1e-5 , forc_conv_thr = 1e-4 , nstep = 50 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 0, nat =72 , ntyp = 2, ecutwfc = 90 , ecutrho = 360 , / &ELECTRONS electron_maxstep = 100, conv_thr = 3e-8 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'david' , / CELL_PARAMETERS angstrom 11.91900 0.00000 0.00000 0.00000 11.91900 0.00000 0.00000 0.00000 11.91900 ATOMIC_SPECIES Si 28.08600 Si.pz-hgh.UPF O 15.99940 O.pz-hgh.UPF ATOMIC_POSITIONS angstrom O -0.00000 2.52921 5.95950 O 1.31467 1.31467 4.03339 O -0.00000 3.53637 3.53637 Si -0.00000 2.17283 4.39096 O -0.00000 9.38979 5.95950 O 5.95950 -0.00000 2.52921 O 5.95950 -0.00000 9.38979 O 2.52921 5.95950 0.00000 O 9.38979 5.95950 0.00000 O 2.52921 -0.00000 5.95950 O 9.38979 -0.00000 5.95950 O -0.00000 5.95950 9.38979 O -0.00000 5.95950 2.52921 O 5.95950 2.52921 0.00000 O 5.95950 9.38979 0.00000 O 10.60433 10.60433 4.03339 O 10.60433 1.31467 7.88561 O 1.31466 10.60433 7.88561 O 4.03339 1.31467 1.31467 O 4.03339 10.60433 10.60433 O 7.88561 10.60433 1.31467 O 7.88561 1.31467 10.60433 O 1.31467 4.03339 1.31467 O 10.60433 4.03339 10.60433 O 1.31466 7.88561 10.60433 O 10.60433 7.88561 1.31467 O 1.31467 1.31467 7.88561 O 10.60433 10.60433 7.88561 O 1.31466 10.60433 4.03339 O 10.60433 1.31467 4.03339 O 1.31467 4.03339 10.60433 O 10.60433 4.03339 1.31467 O 10.60433 7.88561 10.60433 O 1.31467 7.88561 1.31467 O 4.03339 1.31467 10.60433 O 4.03339 10.60433 1.31467 O 7.88561 1.31467 1.31467 O 7.88561 10.60433 10.60433 O -0.00000 8.38263 3.53637 O -0.00000 3.53637 8.38263 O -0.00000 8.38263 8.38263 O 3.53637 -0.00000 3.53637 O 3.53637 -0.00000 8.38263 O 8.38263 -0.00000 3.53637 O 8.38263 -0.00000 8.38263 O 3.53637 3.53637 0.00000 O 8.38263 3.53637 0.00000 O 3.53637 8.38263 0.00000 O 8.38263 8.38263 0.00000 Si -0.00000 9.74617 4.39096 Si -0.00000 2.17283 7.52804 Si -0.00000 9.74617 7.52804 Si 4.39096 -0.00000 2.17283 Si 4.39096 -0.00000 9.74617 Si 7.52804 -0.00000 2.17283 Si 7.52804 -0.00000 9.74617 Si 2.17283 4.39096 0.00000 Si 9.74617 4.39096 0.00000 Si 2.17283 7.52804 0.00000 Si 9.74617 7.52804 0.00000 Si 2.17283 -0.00000 7.52804 Si 9.74617 -0.00000 7.52804 Si 2.17283 -0.00000 4.39096 Si 9.74617 -0.00000 4.39096 Si -0.00000 4.39096 9.74617 Si -0.00000 4.39096 2.17283 Si -0.00000 7.52804 9.74617 Si -0.00000 7.52804 2.17283 Si 4.39096 2.17283 0.00000 Si 4.39096 9.74617 0.00000 Si 7.52804 2.17283 0.00000 Si 7.52804 9.74617 0.00000 K_POINTS automatic 4 4 4 1 1 1 PHONON INPUT normal modes for LTA &inputph tr2_ph=1.0d-14, prefix='LTA', epsil=.true., fildyn='LTA.dyn' outdir='./scratch', trans=.true., lraman=.true., / 0.0 0.0 0.0 Best regards, Amir M. Mofrad ________________________________________ From: [email protected]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> on behalf of Lorenzo Paulatto <[email protected]<mailto:[email protected]>> Sent: Tuesday, February 2, 2016 2:46 AM To: PWSCF Forum Subject: Re: [Pw_forum] Phonon_Calculations On Monday, February 01, 2016 09:26:39 PM Mofrad, Amir Mehdi wrote: > Dear all QE developers and experts, > > I am trying to do a phonon calculations but I get the following error which > I can't solve: > Dear Amir, this error means tha tthe phonon code cannon find the wavefuntions from the non-self consisten calculation which is performed at the beginning of the run. there are many possible causes for it, you will need to provide more details (i.e. input files, running environment) to have a proper answer. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum -- 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
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