Dear all, I am performing PwScf for 5x5x5 Vanadium supercell (containing 125 atoms) with ifort compiled pw.x on a cluster with 1 node of max 64 cores of AMD CPUs (128 GB RAM). Surprisingly, my primary results show that the calculations with 24 cores are much faster than 64 ones (total time to reach 5 iterations); 12 cores faster than 48 cores and so on (there is no semi-linear increase in parallel performance). Also, it takes a really long time to reach convergence within a very light criterion (e.g., 1e-3 electron optimization and 49 Ry cutewf). Moreover, when I import defects such as vacancies or interstitials, the calculations do not converge at all (with 100 iterations). I am completely out of any idea how to fix these issues and do not know whether I have failed in my primary compilation or there are some options I miss that can boost the performance and reduce the calculations time. Can anyone give me a recommendation? Also I have attached my input file.
Bests, Afshin -- With Best Regards Afshin Arjhangemehr PhD candidate in Radiation Application
V_125atom_primi_trigonal.in
Description: Binary data
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