LAMMPS is a highly parallized Molecular Dynamics Simulator which uses MPI and OpenMP on CPUs or CUDA to run on GPUs.
#PBS -l select=4:ncpus=1:mpiprocs=1:mem=5G inputFile="in.melt" module load LAMMPS/stable_12Dec2018 cd $PBS_O_WORKDIR MPICPUS=$(cat $PBS_NODEFILE | wc -l) mpirun -n $MPICPUS lmp -in $inputFile > in.melt.output
#PBS -l select=1:ncpus=1:mem=5G:ngpus=1 inputFile="in.melt" module load LAMMPS/stable_12Dec2018 cd $PBS_O_WORKDIR lmp -sf gpu -in $inputFile > in.melt.output
