[gmx-users] problem with mpi run in REMD simulation

[Mohammad Madani]

Dear all users
I want to run a REMD simulation on the stampede2 cluster.
I have 376 replicas. when I run the simulation on 28 nodes and 1880 mpi
task  ( 5core per replica) I get the error.

[proxy:0:0 at c403-004.stampede2.tacc.utexas.edu] HYDU_create_process
(../../utils/launch/launch.c:825): execvp error on file traj.trr (No such
file or directory)

I do not know what is the problem.

Could you please help me?

this is my bash script file:
#!/bin/bash
#SBATCH -J myjob
#SBATCH -o myjob.%j.out
#SBATCH -e myjob.%j.err

#SBATCH --mail-user=mohammad.madani at uconn.edu
#SBATCH --mail-type=ALL
#SBATCH -A TG-MCB180008

#SBATCH -p normal
#SBATCH -N 28
#SBATCH -n 1880
#SBATCH -t 48:00:00

module load gromacs/2019.4

module load intel/18.0.2

module load impi/18.0.2
module mvapich2/2.3.1
ibrun /opt/apps/intel18/impi/18.0.2/gromacs/2019.4/bin/mdrun_mpi -s -o
traj.trr -c nvt.gro -e ener.edr -g md.log -replex 500 -multidir equil0
equil1 ..... equil375

Many thanks


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02/09/20,
04:38:01 AM