[gmx-users] How to use gmx_mpi?

[ZHANG Cheng]

I think I managed to use the correct command:


mpirun -np 12 gmx_mpi mdrun -v -multidir ./equil[0123]


However, I was told 


[proxy:0:0 at node-e00a-002.myriad.ucl.ac.uk] HYDU_create_process (../../utils/launch/launch.c:825): execvp error on file gmx_mpi (No such file or directory)


So how to make it correct?




------------------ Original ------------------
From:&nbsp;"ZHANG Cheng"<272699575 at qq.com&gt;;
Date:&nbsp;Sat, Nov 9, 2019 06:11 AM
To:&nbsp;"gromacs.org_gmx-users"<gromacs.org_gmx-users at maillist.sys.kth.se&gt;;
Cc:&nbsp;"ZHANG Cheng"<272699575 at qq.com&gt;;
Subject:&nbsp;How to use gmx_mpi?



Dear Sir or Madam,


I use this in my job.sh file:




#!/bin/bash -l
#$ -S /bin/bash
#$ -l h_rt=01:00:0
#$ -l mem=2G
#$ -l tmpfs=15G
#$ -N REMD
#$ -pe mpi 12
#$ -cwd 


module load gcc-libs
module load compilers/intel/2018/update3
module load mpi/intel/2018/update3/intel
module load gromacs/2019.3/intel-2018


gmx_mpi mdrun -np 12 mdrun_mpi -v -multidir equil[0123]





But I was told "gmx_mpi: command not found". So how to correct it? Thank you!


Yours sincerely
Cheng