Re: [QE-users] Can not perform multiple optimization calculations
On 22/03/2023 14:50, Chirantan Pramanik wrote: 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. you can run as many pw.x jobs as you want, but you need to set a different "outdir" for each, or at least a different "prefix" Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Can not perform multiple optimization calculations
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.out Thanks, Chirantan Chirantan Pramanik Postdoctoral Researcher Dept. of Earth and Planetary Sciences Weizmann Institute of Science Rehovot, Israel ___ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
