Thank you for your reply Ari. I'm sure that the calculation did not finish properly because as you know it should dump a "dyn" file (which in this case should be LTA.dyn). However, It has actually dumped LTA.dyn file but it is blank and nothing is in there. I have not been able to do it on a larger computer so far. However, is there anything that I can change in my for example SCF or Phono input file to be able to run it? I really have to perform this type of calculation.
P.S. What should I do in order not to redirect stdout and stderr in the same file? Did I really did that in my calculation? Best regards, Amir M. Mofrad Graduate Research Assistant Chemical Engineering Department University of Missouri ________________________________________ From: [email protected] <[email protected]> on behalf of Ari P Seitsonen <[email protected]> Sent: Friday, January 15, 2016 12:38 PM To: PWSCF Forum Subject: Re: [Pw_forum] Phonon_Calculations_Error Dear Amir, To me it looks like if the calculation has finished normally - the output ends with "JOB DONE.", a message ---<cut>--------------------------------------------------------- Maximum CPU time exceeded max_seconds = 350000.00 elapsed seconds = 361758.49 ---</cut>-------------------------------------------------------- means that the calculation did not manage to finish in time for your calculation - no wonder, only four cores, 72 atoms and thus many phonon modes to be calculated, a relatively high cut-off energy etc. Why the output looks weird, with the "error message" at the beginning, is possibly because you redirect the stdout and stderr into the same file? The "STOP 1" is the normal exit code of QE/pw.x when running out of CPU time. In principle the calculation could be restarted, but indeed, like you say, the calculation is probably slowed down because of insufficient memory and thus swapping. Are you able to switch to a larger computer? Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Fri, 15 Jan 2016, Mofrad, Amir Mehdi (MU-Student) wrote: > > Dear all Quantum Espresso users and developers, > > > I have been willing to do a phonon calculation on a zeolite but I have not > been successful. It gives me the following error in output file: > > Primary job terminated normally, but 1 process returned > a non-zero exit code.. Per user-direction, the job has been aborted. > ------------------------------------------------------- > -------------------------------------------------------------------------- > mpirun detected that one or more processes exited with non-zero status, thus > causing > the job to be terminated. The first process to do so was: > > Process name: [[46226,1],0] > Exit code: 1 > > I think it has something to do with memory. I have attached both my input > and output files. Any help would be thoroughly appreciated. > > > Amir M. Mofrad > > Graduate Research Assistant > > Chemical Engineering Department > > University of Missouri > > > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
