Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 377-385 |
| Number of pages | 9 |
| Journal | Computer Physics Communications |
| Volume | 128 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jun 9 2000 |
| Externally published | Yes |
Funding
cific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle. Funding for this work was provided by the DOE Office of Biological and Environmental Research (OBER), Office of Energy Research. Computer resources were provided by the Molecular Science Computing Facility (MSCF) at EMSL, and by the National Energy Research Supercomputer Center (NERSC). Work at UCSD was supported in part by grants from NSF and the San Diego Supercomputer Center. MP is supported in part by the Natural Sciences and Engineering Research Council of Canada.
| Funders | Funder number |
|---|---|
| DOE Office of Biological and Environmental Research | |
| OBER | |
| Office of Energy Research | |
| National Science Foundation | |
| Natural Sciences and Engineering Research Council of Canada |