NWChem

Collaboration Status: Active

TASCS Contact:  Manojkumar Krishnan, PNNL, manoj@pnl.gov

Collaboration Summary:  We demonstrated how the CCA and Global Arrays (GA) can be used in the context of computational chemistry to express and manage multi-level parallelism through the use of processor groups.  For example, the numerical Hessian calculation using three levels of parallelism in NWChem computational chemistry package outperformed the original version of the NWChem code based on single level parallelism by a factor of 90% when running on 256 processors.

Collaboration Notes:  Thanks to the GA default processor group model, NWChem modules are recently made processor group aware. We are exploring the multiple program multiple data model in the context of improving the scalability of NWChem on high-end systems.

Software Involved: NWChem

Partner Project URL: http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

http://www.emsl.pnl.gov/docs/global/ga.html

Partner Project Sponsorship: DOE non-SciDAC (BER)