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...@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: "ZHANG Cheng"<272699...@qq.com>; Date: Sat, Nov 9, 2019 06:11 AM To: "gromacs.org_gmx-users"<gromacs.org_gmx-users@maillist.sys.kth.se>; Cc: "ZHANG Cheng"<272699...@qq.com>; Subject: 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 -- 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.
