#PBS -N run-gmx
#PBS -q cpu
#PBS -l select=8:ncpus=4
#PBS -j oe


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

cd ${PBS_O_WORKDIR}

module load scientific/gromacs/20232022.5-gnu

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

#PBS -N run-gmx
#PBS -q cpu
#PBS -l select=32:ncpus=1
#PBS -j oe

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

cd ${PBS_O_WORKDIR}

module load scientific/gromacs/20232022.5-gnu

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

#PBS -N run-gmx
#PBS -q cpu
#PBS -l select=1:ncpus=32
#PBS -j oe

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

cd ${PBS_O_WORKDIR}

module load scientific/gromacs/20232022.5-gnu

gmx mdrun -pin on -v -deffnm md