[Pw_forum] Parallelization

[Mofrad, Amir Mehdi (MU-Student)]

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: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of jqli14 <jqli14 at fudan.edu.cn>
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,
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>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 ".
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>Any help would be thoroughly appreciated.
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>Best,
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>Amir M. Mofrad
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>University of Missouri





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