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 and some implementation details of the overall NWChem architecture. The architecture facilitates rapid development and portability of fully distributed applications modules. We also delineate some of the functionality within NWChem and show performance of a few of the modules within NWChem.
| Original language | English |
|---|---|
| Pages (from-to) | 260-283 |
| Number of pages | 24 |
| Journal | Computer Physics Communications |
| Volume | 128 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jun 9 2000 |
| Externally published | Yes |
Funding
This work was performed under the auspices of the Department of Energy under contract DE-AC06-76RLO with Battelle Memorial Institute which operates the Pacific Northwest National Laboratory, and under contract W-7405-ENG-82 at Ames Laboratory. The funding sources for the development of NWChem and the parallel software tools over the lifetime of the project include the division of Chemical Sciences, the Office of Basic Energy Sciences, Mathematical, Information, and Computational Sciences division of the Office of Advanced Scientific Computing Research, the US DOE High Performance Computing and Communications Initiative, and the Environmental and Molecular Sciences Laboratory, the Construction Project, D-384 and Operations, from the Office of Biological and Environmental Research. We would also like to acknowledge the generous flexibility of the editors of this particular issue of Computer Physics Communications. This research was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory. The MSCF is funded by the Office of Biological and Environmental Research in the U.S. Department of Energy. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098.
| Funders | Funder number |
|---|---|
| Environmental and Molecular Sciences Laboratory | D-384 |
| Office of Basic Energy Sciences | |
| Office of Biological and Environmental Research | |
| U.S. Department of Energy | DE-AC06-76RLO |
| Battelle | |
| Office of Science | |
| Advanced Scientific Computing Research | |
| Ames Laboratory | |
| Pacific Northwest National Laboratory | W-7405-ENG-82 |