NWChem: Exploiting Parallelism in Molecular Simulations

Journal Article · Thu Jun 01 04:00:00 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 Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1024587
• Report Number(s): PNNL-SA-32122; KP1704020
• Journal Information: Computer Physics Communications, 128(1-2):377-385, Journal Name: Computer Physics Communications, 128(1-2):377-385 Journal Issue: 1-2 Vol. 128; ISSN 0010-4655; ISSN CPHCBZ
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS
ATOMS
CHEMISTRY
COMMUNICATIONS
COMPUTER CODES
COMPUTERS
DESIGN
IMPLEMENTATION
PARALLEL PROCESSING
PERFORMANCE
PROGRAMMING
SIMULATION