Hi All, I am using QE for 1.5 years and calculating phonon frequencies for isotopic molecules. I am using a server in my Institute and I am running jobs in parallel with mpi enabled through qsub using PBS job scripts. The problem is when I run multiple optimization jobs for pw.x only one of them completes and others stop in between at random places without finishing. This problem does not occur in phonon calculation jobs in ph.x code. Please help me to understand the problem. My cluster admin told me that two jobs are interfering but why this is occurring only with optimization jobs? one pbs script is attached below.
#!/bin/bash #PBS -N opt #PBS -l select=4:ncpus=24:mem=120GB #PBS -q long #PBS -S /bin/bash #PBS -V mpirun -np 96 '/home/pramanik/qe-6.7/bin/pw.x' </work/pramanik/c332pbesolvc.in> /work/pramanik/c332pbesolvc.out Thanks, Chirantan Chirantan Pramanik Postdoctoral Researcher Dept. of Earth and Planetary Sciences Weizmann Institute of Science Rehovot, Israel
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