NWChem Testing and Benchmarking

The Computational chemistry software package NWChem has been ported to the Alpha Server SC class of computers. This has been possible by using the Global Arrays (GA) parallel library developed by Jarek Nieplocha of PNNL; the GA software uses the SHMEM library to exploit the Quadrics switch hardware available on the SC systems. Benchmark information can be found at http://www.emsl.pnl.gov:2080/docs/nwchem/benchmarks/index.html#dft