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nwchem

Versions and Availability

▶ Display Module Names for nwchem on all clusters.

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About the Software

High-performance computational chemistry software

Usage

For clusters using softenv, you will need to add the keys to your software environment for both NWChem, and the MPI library used with it. For instance, if you use +nwchem-6.1-intel-11.1-mvapich-1.1, make sure you also include +mvapich-1.1-intel-11.1 in your .soft file.

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For clusters using module, you will need to load the module key to your software environment. For instance, module load nwchem/6.3/INTEL-140-MVAPICH2-2.0, you will also need to create a ~/.nwchemrc file in your home directory for nwchem to load the necessary environmental variables, you can simply copy example nwchemrc file from nwchem installation directory(e.g. /usr/local/packages/nwchem/6.3/INTEL-140-MVAPICH2-2.0/).

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Resources

Last modified: September 10 2020 11:58:50.