Job Script

#!/bin/bash
#SBATCH -J myjob              # job name
#SBATCH -e myjob.%j.err       # error file name
#SBATCH -o myjob.%j.out       # output file name
#SBATCH -N 2                  # request 2 nodes
#SBATCH -n 96                 # request 2x48=96 MPI tasks
#SBATCH -p skx-normal         # designate queue
#SBATCH -t 24:00:00           # designate max run time
#SBATCH -A myproject          # charge job to myproject
module load gromacs/2022.1

ibrun gmx_mpi mdrun -s topol.tpr -o traj.trr -c confout.gro -e ener.edr -g md.log

CMD Line

login1$ module load kitten

Syntax

via <pre>

|------- Socket 0 ------------|-------- Socket 1 -------------|
#   0   1   2,..., 61, 62, 63 |  0   1   2,...,  61,  62,  63 |
0   0   1   2,..., 61, 62, 63 | 64  65  66,..., 125, 126, 127 |

via <p>

|------- Socket 0 ------------|-------- Socket 1 -------------| # 0 1 2,..., 61, 62, 63 | 0 1 2,..., 61, 62, 63 | 0 0 1 2,..., 61, 62, 63 | 64 65 66,..., 125, 126, 127 |

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