Hi Mahmoud, Could you upload your input that can reproduce the issue? If you are not able to do so, could you make a smaller input that reproduces your issue?
Actually, I am curious about it because I had a similar issue[1] and postponed the research. By looking into the things in common, we may be able to find the root cause of our trouble. [1] My question on a similar issue https://www.mail-archive.com/[email protected]/msg42591.html Sincerely, Takahiro ---Sender--- Takahiro Chiba Graduate school of CSE, Hokkaido University, Japan Group: https://www.cse.hokudai.ac.jp/en/lab/725/ Mail: [email protected] On Tue, Nov 29, 2022 at 1:05 AM Mahmoud Payami Shabestari via users <[email protected]> wrote: > > Hi All, > > I am experiencing that the success in scf cycle depends on the number of > processes used in mpirun. That is, for example, for a given scf input when I > use "mpirun -np 2 pw.x < input.in", > it gives the converged result in a reasonable number of iteration; but, on > the other hand, if I instead use "mpirun -np 8 pw.x < input.in", the system > does not converge numerically. > First I thought it is somehow a problem of numerical error accumulation. So, > I used in compilation of QE the FFTW3 as prescribed in the manual. And even > used "-lfftw3l" (long-double) to cure this problem, but some other numerical > problems happened in vc-relax job. > > I would appreciate if anybody helps to understand the roots of this > dependency and how to control it. > > Bests, > Mahmoud Payami > NSTRI, AEOI, Tehran, Iran > > Email: [email protected] > Phone: +98 (0)21 82066504 > -------------------------------------------------------- > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
