Ab initio quantum chemistry in parallel-portable tools and applications [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 1991.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- Pages: (31 pages) : digital, PDF file
- Additional Creators:
- Argonne National Laboratory
United States. Department of Energy
United States. Department of Energy. Office of Scientific and Technical Information
- In common with many of the computational sciences, ab initio chemistry faces computational constraints to which a partial solution is offered by the prospect of highly parallel computers. Ab initio codes are large and complex (O(10⁵) lines of FORTRAN), representing a significant investment of communal effort. The often conflicting requirements of portability and efficiency have been successfully resolved on vector computers by reliance on matrix oriented kernels. This proves inadequate even upon closely-coupled shared-memory parallel machines. We examine the algorithms employed during a typical sequence of calculations. Then we investigate how efficient portable parallel implementations may be derived, including the complex multi-reference singles and doubles configuration interaction algorithm. A portable toolkit, modeled after the Intel iPSC and the ANL-ACRF PARMACS, is developed, using shared memory and TCP/IP sockets. The toolkit is used as an initial platform for programs portable between LANS, Crays and true distributed-memory MIMD machines. Timings are presented. 53 refs., 4 tabs.
- Published through SciTech Connect.
Harrison, R.J.; Shepard, R.; Kendall, R.A.
- Funding Information:
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