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 <[email protected]> on behalf of Paolo Giannozzi <[email protected]> Sent: Thursday, November 5, 2020 10:01 AM To: Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] Running efficiently on multiple nodes On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> on behalf of Paolo Giannozzi <[email protected]<mailto:[email protected]>> Sent: Thursday, November 5, 2020 2:33 AM To: Quantum ESPRESSO users Forum <[email protected]<mailto:[email protected]>> Subject: Re: [QE-users] Running efficiently on multiple nodes On Wed, Nov 4, 2020 at 11:28 PM Baer, Bradly <[email protected]<mailto:[email protected]>> 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 _________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C73a5a5e938ac4ee11cb808d881a440f4%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401889751419008%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=hFpaUoIPz4sX3DRUpP09MjX5XOrIVQEtwjR25n%2BUwlk%3D&reserved=0>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C73a5a5e938ac4ee11cb808d881a440f4%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401889751419008%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=5BEAnLDjV8tgpwX7LRerSaKSiUsTwM8nRSoDNBcDJU4%3D&reserved=0> -- 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
1node.out
Description: 1node.out
2nodes.out
Description: 2nodes.out
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