Tamas, I will check the disk space, but this exact input file will work when running on only one node. Then it crashes when running on 2 nodes. My suspicion is that there is some issue with information being stored correctly across multiple nodes that I don't understand.
-Brad -------------------------------------------------------- Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University ________________________________ From: users <[email protected]> on behalf of Tamas Karpati <[email protected]> Sent: Thursday, November 5, 2020 9:14 AM To: Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] Running efficiently on multiple nodes Dear Brad, Your missing CRASH file remembers me when I made QE eat up all disk space on the disk used to be used. End of logs and a lot more were missing, only "df ." gave me the hint. So the naive question raises: is it not your case, too? t On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly <[email protected]> wrote: > > Good morning, > > I am using QE6.5. I believe pw.x is crashing, but I cannot find the CRASH > file afterwards and there is not crash information in the .out file, it just > stops. I've pasted the output below. > > Program PWSCF v.6.5 starts on 4Nov2020 at 16:25:44 > > 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); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL > https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2F&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801857788%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=hD%2FHe1Q4OUyhFCisO%2BGJ9%2F9xX4r2NW%2FKPVvtnBe3plw%3D&reserved=0";, > in publications or presentations arising from this work. More details at > > https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2Fquote&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801857788%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=1PQCQY%2BNBv7HJGcjilr22Xl%2Fdhys3Xh8XmS%2BD3HKfig%3D&reserved=0 > > Parallel version (MPI), running on 32 processors > > MPI processes distributed on 2 nodes > R & G space division: proc/nbgrp/npool/nimage = 32 > Reading input from AlNGaNSuperlatticeWZScf.in > Warning: card &IONS ignored > Warning: card / ignored > Warning: card &CELL ignored > Warning: card / ignored > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Message from routine read_upf:: > 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://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%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801857788%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=CaIXAcsel0be45UxIUiCV0VzK5PqPZFxgoVjACFHz3c%3D&reserved=0 > > > -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 2:33 AM > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Running efficiently on multiple nodes > > On Wed, Nov 4, 2020 at 11:28 PM Baer, Bradly <[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 > (https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801867780%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=iJj7N1ij4UCME%2BtmxHqTY72pdESJz2pu8tO5E%2BUaZTk%3D&reserved=0) > users mailing list [email protected] > 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%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801867780%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=ZE6dVDYSg42DabFS6R2JrOgswaYWDsbiHAvEZDvQXIw%3D&reserved=0 _______________________________________________ Quantum ESPRESSO is supported by MaX (https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801867780%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=iJj7N1ij4UCME%2BtmxHqTY72pdESJz2pu8tO5E%2BUaZTk%3D&reserved=0) users mailing list [email protected] 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%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801867780%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=ZE6dVDYSg42DabFS6R2JrOgswaYWDsbiHAvEZDvQXIw%3D&reserved=0
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