Dear QE users and developers, I running a pw 'relax' calculation in a unit cell with 512 atoms of GeSe with fcc symmetry and am running on a machine with 64 cores and 512GB RAM. I encountered difficulties when tried to run on all cores (64) and the memory usage was at 100% and started using the swap file heaviliy whille most of the cores are not running with full CPU but only ~1% .
After trying to run on less cores on the macine, I ran on 16 cores and found that the memory usage was at 502GB and with no use of the swap file, all the cores are running at 100% CPU. I'm runinng this job with 1 k-point so npool=1. the MPI command is: mpirun pw.x -np 16 -npool 1 -nband 1 -ntg 1 opmthreads=1 Is there a solution in which I can run on all cores? Thanks in advance, Elad Segev, Ph.D. candidate Ilse KAtz Institute of Nanoscale science and technology Ben-Gurion University of the Negev, Israel
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