[QE-users] Error in routine average (1): nfile is wrong

[Kaňka Jiří]

Sorry, average.x <some-file.

Jiri


From: users [mailto:users-bounces at lists.quantum-espresso.org] On Behalf Of Kaňka Jiří
Sent: Sunday, March 24, 2019 10:21 AM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
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:users-bounces at lists.quantum-espresso.org] On Behalf Of Kaňka Jiří
Sent: Saturday, March 23, 2019 8:41 PM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
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:users-bounces at lists.quantum-espresso.org] On Behalf Of Paolo Giannozzi
Sent: Saturday, March 23, 2019 9:13 AM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: Re: [QE-users] Error in routine average (1): nfile is wrong

On Sat, Mar 23, 2019 at 12:27 AM Kaňka Jiří <kanka at ufe.cz<mailto:kanka at ufe.cz>> 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/users@lists.quantum-espresso.org/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
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--
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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