script_lammps.sh – SUPERCOMPUTER EDUCATION AND RESEARCH CENTRE

#!/bin/bash
#SBATCH -N 576
#SBATCH --ntasks-per-node=48
#SBATCH --time=52:50:20
#SBATCH --job-name=lammps
#SBATCH --error=job.%J.err_576_node_40
#SBATCH --output=job.%J.out_576_node_40
#SBATCH --partition=standard
##SBATCH -w cn[cn001-cn301]
#SBATCH --exclude=cn307,hm040,hm106,hm108

module load compiler/intel/2018.4.057
module unload gnu8/8.3.0

source /opt/ohpc/pub/compiler/intel/2018_4/compilers_and_libraries_2018.5.274/linux/mkl/bin/mklvars.sh intel64

env
export I_MPI_FALLBACK=disable
export I_MPI_FABRICS=shm:dapl
export I_MPI_DEBUG=5

cd /home-ext/manjunath/LAMMPS_INTEL_2018/lammps-29Sep2021/bench

ulimit -s unlimited # stack
ulimit -d unlimited # data area
ulimit -c unlimited
ulimit -a
ulimit -n

export OMP_NUM_THREADS=1

time mpiexec.hydra -n $SLURM_NTASKS -genv OMP_NUM_THREADS 1 ../src/lmp_intel_cpu_intelmpi -in in.lj