Paolo, I believe the nodes I am using have gigabit connections. There are additional nodes that have 10 or 25 gigabit connections but I don't think I would land on one of them without specifically requesting them. What communication speed would be appropriate for QE's needs?
I also did consider trying to manually set the parallelization but I don't currently know enough about SLURM to identify each node and ensure that all 16 cores assigned from a pool are on the same node. I will keep it in mind though as a possible future solution. Thanks, Brad -------------------------------------------------------- Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University ________________________________ From: Paolo Giannozzi <p.gianno...@gmail.com> Sent: Thursday, November 5, 2020 3:54 PM To: Baer, Bradly <bradly.b.b...@vanderbilt.edu>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Running efficiently on multiple nodes Are there fast communications between the two nodes? if not, the parallel distributed 3D FFT will be very slow (note the time taken by fft_scatt_yz). You might find convenient to exploit k-point parallelization, that requires much less communication: for instance, "mpirun -n 32 pw.x -nk 2" (2 pools of 16 processors, each pool performing parallel FFT), but you have to figure out a way to convince the first pool of 16 processors on node 1, the second on node 2 (or vice versa, as long as FFT parallelization happens inside a node, k-point parallelization across nodes ) Paolo On Thu, Nov 5, 2020 at 7:29 PM Baer, Bradly via users <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> wrote: 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-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Paolo Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>> Sent: Thursday, November 5, 2020 10:01 AM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org<mailto:users@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.b...@vanderbilt.edu<mailto:bradly.b.b...@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%7Ca843f95dcbc04eb71ed508d881d5735b%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637402101063299076%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=e33bhAwBlBmEyzlOywulA5VrN6JkxWmXUv6JhSuKtNY%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-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Paolo Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>> Sent: Thursday, November 5, 2020 2:33 AM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org<mailto:users@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.b...@vanderbilt.edu<mailto:bradly.b.b...@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. 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