[QE-users] Can not perform multiple optimization calculations

[Chirantan Pramanik]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230322/d6ed3d63/attachment.html>