High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors
نویسندگان
چکیده
The parallel performance of the NWChem version 1.2 parallel direct-SCF code has been characterized on ve massively parallel supercomputers (IBM SP, Kendall Square KSR-2, Cray T3D and T3E, and Intel Touchstone Delta) using single-point energy calculations on seven molecules of varying size (up to 389 atoms) and composition ((rst-row atoms, halogens, and transition metals). We compare the performance using both replicated-data and distributed-data algorithms and the original McMurchie-Davidson and recently incorporated TEXAS integrals packages.
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عنوان ژورنال:
- IJHPCA
دوره 13 شماره
صفحات -
تاریخ انتشار 1999