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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

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

module add nwchem

The current default version of NWChem on HECToR is 6.1.1.

Example Job Submission Script

An example NWChem job submission script is shown below.

#!/bin/bash --login
#PBS -N nwchem_job
#PBS -l mppwidth=1024
#PBS -l mppnppn=32
#PBS -l walltime=00:05:00
# Replace this with your budget
#PBS -A z01

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

# Set the number of threads to 1
#   This prevents any system libraries from automatically 
#   using threading.
export OMP_NUM_THREADS=1

# Load the nwchem module 
module add nwchem

# Run NWChem using the input my_file.nw
aprun -n 1024 -N 32 nwchem my_file > my_file.out

Compilation