Dear Prasenjit, You can restart from where you are now. The changes should not be dramatic.
Best, Iurii ---------------------------------------------------------- Dr. Iurii TIMROV Tenure-track scientist Laboratory for Materials Simulations (LMS) Paul Scherrer Institut (PSI) CH-5232 Villigen, Switzerland +41 56 310 62 14 https://www.psi.ch/en/lms/people/iurii-timrov ________________________________ From: Prasenjit Ghosh <[email protected]> Sent: Wednesday, August 6, 2025 14:32 To: Timrov Iurii <[email protected]> Cc: [email protected] <[email protected]> Subject: Re: [QE-users] Speed up force calculations Dear Iurii, I am using 'ortho-atomic' projectors. If I shift to 'atomic', I need to recalculate everything, right? Prasenjit On Wed, Aug 6, 2025 at 6:01 PM Timrov Iurii <[email protected]<mailto:[email protected]>> wrote: Dear Prasenjit, Are you using 'atomic' or 'ortho-atomic' projectors in PBE+U? The former is much faster for computing Hubbard forces and stresses, but less accurate (from our experience). HTH Iurii ---------------------------------------------------------- Dr. Iurii TIMROV Tenure-track scientist Laboratory for Materials Simulations (LMS) Paul Scherrer Institut (PSI) CH-5232 Villigen, Switzerland +41 56 310 62 14 https://www.psi.ch/en/lms/people/iurii-timrov ________________________________ From: users <[email protected]<mailto:[email protected]>> on behalf of Prasenjit Ghosh via users <[email protected]<mailto:[email protected]>> Sent: Wednesday, August 6, 2025 14:05 To: [email protected]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> Subject: [QE-users] Speed up force calculations Dear all, I am performing a "relax" calculation with QE 7.3.1 using PBE+U. The system has 576 atoms (2920 electrons). I am running this calculation on our supercomputer using 6 nodes (288 cores). Each node has two Intel(R) Xeon(R) Platinum 8268 CPU @ 2.90GHz and 192 GB RAM. QE has been compiled with intel compilers. While a scf cycle completes in a reasonable time frame (~1 hour), force calculation at the end of each scf cycle takes about 5.5 hours. I was wondering if there is any way, without increasing the number of cores, to speed up the force calculations. Waiting for your suggestions. With regards, Prasenjit Ghosh IISER Pune
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