NWChem

Warning

The ARCHER2 Service is not yet available. This documentation is in development.

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. The NWChem software can handle: biomolecules, nanostructures, and solid-state system; from quantum to classical, and all combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties and relativity.

Using NWChem on ARCHER2

NWChem is released under an Educational Community License (ECL 2.0) and is freely available to all users on ARCHER2.

Where can I get help?

If you have problems accessing or running NWChem on ARCHER2, please contact the Service Desk. General questions on the use of NWChem might also be directed to the NWChem forum (see link above). More experienced users with detailed technical issues on NWChem should consider submitting them to the NWChem github issue tracker https://github.com/nwchemgit/nwchem/issues.

Running NWChem jobs

The following script will run a NWChem job using 2 nodes (256 cores) in the standard partition. It assumes that the input file is called test_calc.nw.

#!/bin/bash

# Request 2 nodes with 128 MPI tasks per node for 20 minutes
# Replace [budget code] below with your account code,
# e.g. '--account=t01'

#SBATCH --job-name=CASTEP
#SBATCH --nodes=2
#SBATCH --tasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=00:20:00

#SBATCH --partition=standard
#SBATCH --qos=standard

#SBATCH --account=[budget code]

# Load the NWChem module, avoid any unintentional OpenMP threading by
# setting OMP_NUM_THREADS, and launch the code.
module load nwchem
export OMP_NUM_THREADS=1
srun -cpu-bind=cores nwchem test_calc

Compiling NWChem

The latest instructions for building NWChem on ARCHER2 may be found in the GitHub repository of build instructions: