NWChem

Details on the NWChem package. How to access, compile and run the program.

Useful Links

Licensing

NWChem is open source software.

Access

As it is open source software, the NWChem source and binaries are available to all users.

Running

The current version of NWChem on Archer is 6.6 revision 27746 2015-10-20 with the following patches applied:

Tddft_mxvec20
Shellfock_repl

To run NWChem you need to add the correct module to your environment. You load the default NWChem module with:

module add nwchem

This will give you access to the NWChem executable as nwchem and set up the correct paths to the basis set libraries.

NWChem 6.6 revision 27746 2015-10-20 is also available with the following patches applied:

Cosmo_dftprint
Cosmo_meminit
Dplot_tolrho
Driver_smalleig
Ga_argv
Ga_defs
Gcc6_optfix
Raman_displ
Shellfock_repl
Sym_abelian
Tddft_mxvec20
Txs_gcc6
Util_getppn (only adding ga-mpi.h, not modifying the BG/Q case)
Util_gnumakefile
Xccvs98
Zgesvd

To run this patched version of NWChem you need to load a different module:

module switch PrgEnv-cray PrgEnv-intel
module switch intel/16.0.2.181
module load nwchem/6.6-ccsd

Example Job Submission Script

An example NWChem job submission script is shown below.

#!/bin/bash --login
#PBS -N nwchem_job

# Select 128 nodes (maximum of 3072 cores)
#PBS -l select=128

#PBS -l walltime=00:05:00

# Replace this with your budget code
#PBS -A budget

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

# Load the nwchem module 
module add nwchem

# Run NWChem using the input my_file.nw
aprun -n 3072 nwchem my_file > my_file.out

Compilation