[QE-users] Running efficiently on multiple nodes

[Baer, Bradly]

Paolo,

Thank you for your suggestion.  I will add recompiling to move to 6.6 to my to do list.  For now, I corrected the pseudopotential files as you indicated and the calculation ran successfully.  It has become slightly faster, but still much slower than running on a single node (3:30s vs 0:30s).  Is there more that I should be doing to improve performance or is my test problem too small to see the benefits of parallelization?

Thanks,
Brad

--------------------------------------------------------
Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Thursday, November 5, 2020 10:01 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Running efficiently on multiple nodes

On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly <bradly.b.baer at vanderbilt.edu<mailto:bradly.b.baer at vanderbilt.edu>> wrote:

Pseudo file Ga.pbe-dn-kjpaw_psl.1.0.0.UPF has been fixed on the fly.
To avoid this message in the future, permanently fix
 your pseudo files following these instructions:
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2Fblob%2Fmaster%2Fupftools%2Fhow_to_fix_upf.md&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C73a5a5e938ac4ee11cb808d881a440f4%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401889751409012%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=511bORLQwH1OKUCoHg%2BbMb5I%2FiOEuHIFEbDlNl28678%3D&reserved=0>

This is a possible source of trouble if the output directory is not visible to all processors. Please try one of the following:
- do what it is suggested (or simply: edit Ga.pbe-dn-kjpaw_psl.1.0.0.UPF, replace all occurrences of "&" with "&")
- get version 6.6, that reads the pseudopotential file on one processor and broadcast its contents to all other processes
- get the development version, that in addition is not sensitive to the presence of nonstandard "&" in the files,

Paolo


-Brad

--------------------------------------------------------
Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University


________________________________
From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>>
Sent: Thursday, November 5, 2020 2:33 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: Re: [QE-users] Running efficiently on multiple nodes

On Wed, Nov 4, 2020 at 11:28 PM Baer, Bradly <bradly.b.baer at vanderbilt.edu<mailto:bradly.b.baer at vanderbilt.edu>> wrote:

Now that I have two nodes, the script for a single node results in a crash shortly after reading in the pseudopotentials.

which version of QE are you using, and which crash do you obtain, with which executable?

Paolo
--
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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--
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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