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
