论文信息 - Parallelism in computational chemistry

Parallelism in computational chemistry

SummaryAn account is given of experience gained in implementing computational chemistry application software, including quantum chemistry and macromolecular refinement codes, on distributed memory parallel processors. In quantum chemistry we consider the coarse-grained implementation of Gaussian integral and derivative integral evaluation, the direct-SCF computation of an uncorrelated wavefunction, the 4-index transformation of two-electron integrals and the direct-CI calculation of correlated wavefunctions. In the refinement of macromolecular conformations, we describe domain decomposition techniques used in implementing general purpose molecular mechanics, molecular dynamics and free energy perturbation calculations. Attention is focused on performance figures obtained on the Intel iPSC/2 and iPSC/860 hypercubes, which are compared with those obtained on a Cray Y-MP/464 and Convex C-220 minisupercomputer. From this data we deduce the cost effectiveness of parallel processors in the field of computational chemistry.

[1] Warren J. Hehre,et al. Computation of electron repulsion integrals involving contracted Gaussian basis functions , 1978 .

[2] J. Almlöf,et al. Principles for a direct SCF approach to LICAO–MOab‐initio calculations , 1982 .

[3] Robert J. Harrison,et al. Computational chemistry on the FPS-X64 scientific computers , 1987 .

[4] Sung-Yong H. Yoon. Newsletter , 1964, Forest History Newsletter.

[5] Leslie Kohn,et al. Introducing the Intel i860 64-bit microprocessor , 1989, IEEE Micro.

[6] P. Pulay. Convergence acceleration of iterative sequences. the case of scf iteration , 1980 .

[7] Charles L. Lawson,et al. Basic Linear Algebra Subprograms for Fortran Usage , 1979, TOMS.

[8] Peter Pulay,et al. Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules , 1969 .

[9] Michel Dupuis,et al. Evaluation of molecular integrals over Gaussian basis functions , 1976 .

[10] Per E. M. Siegbahn,et al. Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations , 1980 .