Dear List, Below is the job script for running gromacs on our HPC (single node)
#!/bin/bash -l #PBS -N gro1 #PBS -l walltime=300:00:00 #PBS -l select=3:ncpus=12:mpiprocs=12:mem=32gb #PBS -j oe cd $PBS_O_WORKDIR module purge module load gromacs/2019.3-foss-2019a export OMP_NUM_THREADS=12 gmx_mpi mdrun -v -deffnm step4.1_equilibration Could you help with the job script for multiple nodes? Do I need mpirun -np 24 gmx_mpi... in the syntax? Thanks for your help in advance. Regards, Neha -- Regards, Dr. Neha S. Gandhi, Vice Chancellor's Research Fellow, Queensland University of Technology, 2 George Street, Brisbane, QLD 4000 Australia LinkedIn Research Gate -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
