Sorry, average.x <some-file. Jiri
From: users [mailto:[email protected]] On Behalf Of Kaňka Jiří Sent: Sunday, March 24, 2019 10:21 AM To: Quantum Espresso users Forum <[email protected]> Subject: Re: [QE-users] Error in routine average (1): nfile is wrong Dear Paolo, After removing “mpirun -n 32“ average.x >some-file works nicely (pw.x and pp.x run parallely with mpirun on my computer with one 32-core processor despite some warning). Thank you very much. Jiri From: users [mailto:[email protected]] On Behalf Of Kaňka Jiří Sent: Saturday, March 23, 2019 8:41 PM To: Quantum Espresso users Forum <[email protected]<mailto:[email protected]>> Subject: Re: [QE-users] Error in routine average (1): nfile is wrong Dear Paolo, I have read all answers with the exception of the last week’s one which was not shown in my search. Thank you for your summary of the requirements for running average.x. The average program stopped with the “nfile error message“ for $ average.x -i some-file, but it is running for ever (such case was also reported by someone on this forum) for $ average.x < some-file. I use QE 6.3 on the Czech academic METACENTRUM grid (paralelly on a single processor). I also use QE 6.3 within Quantum Mobile virtual maschine (with OMP) on my computer. Here average.x runs for ever for both cases (-i and <). Likely I will have to work interactively on my computer with a direct input from a terminal for the average‘s input varaiables . I have not tried it yet. Thank you. Best regards, Jiri From: users [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Saturday, March 23, 2019 9:13 AM To: Quantum Espresso users Forum <[email protected]<mailto:[email protected]>> Subject: Re: [QE-users] Error in routine average (1): nfile is wrong On Sat, Mar 23, 2019 at 12:27 AM Kaňka Jiří <[email protected]<mailto:[email protected]>> wrote: I am facing an old (reported here already in 2017) problem: “Error in routine average (1): nfile is wrong” reported much earlier and many times, answered as many times: - average.x reads from standard input - it works in parallel only on a single processor This is last week's answer: https://www.mail-archive.com/[email protected]/msg35542.html Paolo with a value of 1 at the 1st line of the input file for the nfile variable of average.x. It seems to me that in the run-examples, which work well, the input variables for average.x are read in a somewhat different way (actually from a terminal, not from the file) . Does anybody know how to resolve the problem (besides extracting the 3D data grid from the file generated by pp.x and putting them into Matlab) ? Thank you. Best regards, Jiri Kanka Optical Biosensors dpt. Institute of Photonics and Electronics Czech Academy of Sciences Prague _______________________________________________ users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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