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NWChem

NWChem is computational chemistry software designed to run on high-performance parallel supercomputers and typical workstation clusters, compatible with most computing platforms. NWChem uses standard quantum mechanics to describe electronic wavefunctions or densities, calculating properties of molecular and periodic systems, and can also perform classical molecular dynamics and free energy simulations.

1. Script Template​

submit.sh
#!/bin/bash
#SBATCH --nodes=1                   # Number of nodes
#SBATCH --ntasks-per-node=56        # Number of cores per node
#SBATCH --ntasks=56                 # Total number of cores
#SBATCH --partition=g1_share        # Queue partition; must specify the correct partition
#SBATCH --job-name=hello            # Job name
#SBATCH --output=hello.%j.out       # Normal log output (%j parameter value is jobId)
#SBATCH --error=hello.%j.err        # Error log output (%j parameter value is jobId)
   
##############################################
#          Software Envrironment             #
##############################################
unset I_MPI_PMI_LIBRARY                        # Unset default MPI library, use Intel's built-in
export I_MPI_JOB_RESPECT_PROCESS_PLACEMENT=0   # Parameter modification required for Intel multi-node jobs
module load nwchem/7.2
   
##############################################
#               Run job                      #
##############################################
export OMP_NUM_THREADS=1
   
mpirun -np 56  nwchem input.nw