[QE-users] Speed up force calculations

[Timrov Iurii]

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 <pghosh at iiserpune.ac.in>
Sent: Wednesday, August 6, 2025 14:32
To: Timrov Iurii <iurii.timrov at psi.ch>
Cc: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
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 <iurii.timrov at psi.ch<mailto:iurii.timrov at psi.ch>> 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 <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Prasenjit Ghosh via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Sent: Wednesday, August 6, 2025 14:05
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
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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