NWChem: Exploiting Parallelism in Molecular Simulations

Journal Article · Thu Jun 01 00:00:00 EDT 2000 · Computer Physics Communications, 128(1-2):377-385

DOI:https://doi.org/10.1016/S0010-4655(00)00054-0· OSTI ID:1024587

Straatsma, Tp; Philippopoulos, M; Mccammon, J A

NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry group for the Environmental Molecular Sciences Laboratory. The software provides a variety of modules for quantum mechanical and classical mechanical simulation. This article describes the design of the molecular dynamics simulation module, which is based on a domain decomposition, and provides implementation details on the data and communication structure and how the code deals with the complexity of atom redistribution and load balancing.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1024587
• Report Number(s): PNNL-SA-32122; CPHCBZ; KP1704020; TRN: US201119%%480
• Journal Information: Computer Physics Communications, 128(1-2):377-385, Vol. 128, Issue 1-2; ISSN 0010-4655
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ATOMS
CHEMISTRY
COMMUNICATIONS
COMPUTERS
COMPUTER CODES
PROGRAMMING
DESIGN
IMPLEMENTATION
PARALLEL PROCESSING
PERFORMANCE
SIMULATION