Ok. Thanks a lot. I will try out your suggestion. With regards, Prasenjit
On Wed, Aug 6, 2025 at 6:06 PM Timrov Iurii <iurii.tim...@psi.ch> wrote: > 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 <pgh...@iiserpune.ac.in> > *Sent:* Wednesday, August 6, 2025 14:32 > *To:* Timrov Iurii <iurii.tim...@psi.ch> > *Cc:* users@lists.quantum-espresso.org <users@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.tim...@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-boun...@lists.quantum-espresso.org> on behalf of > Prasenjit Ghosh via users <users@lists.quantum-espresso.org> > *Sent:* Wednesday, August 6, 2025 14:05 > *To:* users@lists.quantum-espresso.org <users@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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