Parallel computational chemistry made easier: The development of NWCHEM
- Pacific Northwest Lab., Richland, WA (United States)
The author discusses the development of NWCHEM, a package implementing a broad range of quantum chemical methods specially designed for large-scale calculations on massively parallel processors. NWCHEM currently includes SCF energy and gradient, DFT, MBPT(2), and RI-MP2 energies. Work is in progress on an MCSCF implementation, gradients and other derivative properties for DFT and correlated methods, combined QM/MD methods, and other projects. The author has relied heavily, though informally, on ideas from object-oriented design methodology, but in contrast to some other recent efforts, implementation of these modules is predominantly in Fortran along with some C code. Efficient and portable use of parallel computers is facilitated through the development of a {open_quotes}global array{close_quotes} toolkit implementing a non-uniform access shared-memory programming model. This approach has proven quite effective in producing a well-defined set of {open_quotes}support services{close_quotes} which is easy to understand and use. The programmer is thus freed to concentrate on the efficient implementation of a method, facilitated by the ability to rapidly prototype parallel algorithms in the NWCHEM environment. Finally, the author presents a sampling of results recently obtained with this code.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 146538
- Report Number(s):
- CONF-950231--
- Country of Publication:
- United States
- Language:
- English
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