Dear Amir,
As following shows, the output of pw.x will give the information how
many cores you use.
if you used " mpirun -np 4 pw.x < INPUT_FILE > OUTPUT_FILE " and found that "
Parallel version (MPI), running on XXX processors", where XXX does not equal
4, then you should contact the administrator of your machine and ask for help
about the installation of MPI or other related some softwares providing
parallelization environment. I am afraid if you has installed the parallizated
related software, such as openMPI, intelMPI, etc.
*****************************************************************************************
Program PWSCF v.5.1 starts on 25Oct2015 at 10:29:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 40 processors
R & G space division: proc/nbgrp/npool/nimage = 40
Waiting for input...
Reading input from standard input
********************************************************************************************
Jiqiang
From: Mofrad, Amir Mehdi (MU-Student)
Date: 2015-11-06 13:10
To: PWSCF Forum
Subject: Re: [Pw_forum] Parallelization
Dear Jiqiang,
Thank you for your reply. The problem is that I have never done parallelization
in quantum espresso before so I don't have an output file to look at either. I
have read the documentations and they were ambiguous and vague and were not
really helpful. I would appreciate it if you give me some instructions on how
you do parallelization yourself, i.e the input file, output file, commands, and
etc.
Best,
Amir M. Mofrad
University of Missouri
________________________________________
From: [email protected] <[email protected]> on behalf of
jqli14 <[email protected]>
Sent: Thursday, November 5, 2015 6:34 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Parallelization
Dear Amir,
You should check the processor information in the output firstly and verify
whether nproc is 2, 4 or 8. If it is all right, then make sure that your
paralellization environment is okay. Did you run any other paralellized code on
your machine sucessfully before?
Jiqiang Li
>Dear QE users,
>
>
>
>
>
>Can anyone tell me how to do scf calculations in parallel? I have done an scf
>calculation on one processor and now I want to do it on 2, 4, and 8
>processors. One on processor it took 14 minutes to finish, however, when I run
>it on 2, 4, 8 it takes forever (it really never finishes). I use the following
>command " mpirun -np 4 pw.x -inp INPUT_FILE |tee OUTPUT_FILE ".
>
>
>
>
>
>Any help would be thoroughly appreciated.
>
>
>
>
>
>
>
>
>Best,
>
>
>
>
>
>Amir M. Mofrad
>
>
>University of Missouri
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