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