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#PBS -q cpu
#PBS -l select=1:ngpus=1:ncpus=8
#PBS -N run-gmx

MPI_NUM_PROCESSES=$(cat ${PBS_NODEFILE} | wc -l)

cd ${PBS_O_WORKDIR}

module load scientific/gromacs/2022.5-gnu

mpiexec -n ${MPI_NUM_PROCESSES} -d ${OMP_NUM_THREADS} --cpu-bind depth gmx mdrun -pin on -v -deffnm md