Hi all, Currently, I'm trying to run mdrun command in parallel. the following is my batch script using Slurm as a resource manager:
=====================Batch Script================== #!/bin/bash #SBATCH -J Eq1 #SBATCH -o eq1-%j.out #SBATCH -A pro #SBATCH -N 2 #SBATCH -n 16 gmx mdrun -deffnm tpr =======================End Batch Script=============== As we can see from the batch script above, I tried to run mdrun with 2 Nodes and 16 processors. After the batch job is submitted, I tried to see running process in the background in each node using htop command and I found that only one node that run 'gmx mdrun -deffnm tpr' command, there was no running process called 'gmx mdrun -deffnm tpr' in the other one. Please, anyone tell me how to run mdrun (or gromacs in general) in parallel ? note : If I run mpi application, I always able to see it running in every allocated nodes using htop. thank you in advance. Regards, Husen -- 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.
