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.
- NWChem home page https://nwchemgit.github.io/
- NWChem documentation https://nwchemgit.github.io/Home.html
- NWChem forum https://nwchemgit.github.io/Forum.html
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
#!/bin/bash # Request 2 nodes with 128 MPI tasks per node for 20 minutes #SBATCH --job-name=NWChem_test #SBATCH --nodes=2 #SBATCH --tasks-per-node=128 #SBATCH --cpus-per-task=1 #SBATCH --time=00:20:00 # Replace [budget code] below with your project code (e.g. t01) #SBATCH --account=[budget code] #SBATCH --partition=standard #SBATCH --qos=standard # Setup the job environment (this module needs to be loaded before any other modules) module load epcc-job-env # 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 --distribution=block:block --hint=nomultithread nwchem test_calc
The latest instructions for building NWChem on ARCHER2 may be found in the GitHub repository of build instructions: