6533b7ddfe1ef96bd1273d0c
RESEARCH PRODUCT
Pair potential calculation of molecular associations: a vectorized version
Enrique OrtíFrancisco TorrensJosé Sánchez-marínsubject
FortranComputationScalar (mathematics)General Physics and AstronomyIBM 3090computer.software_genreHardware and ArchitectureMinificationCompilerOverall performancePair potentialcomputerAlgorithmMathematicscomputer.programming_languagedescription
Abstract The program AMYRVF is a vectorized and largely modified version of a previous program called AMYR for calculating molecular associations by means of Fraga's pair-wise atom-atom potential. Three new minimization procedures have been implemented as well as other improvements such as the inclusion of new pair-wise dispersion energy terms with damping functions, and the calculation of topological indices. Benchmark tests have been carried out on an IBM 3090 150E VF; the timings for the new vector algorithms and for the standard scalar computations, as well as the dependence of the overall performance gain on the size of interacting systems are reported for the VS Fortran 2.4 compiler enhanced by the ESSL vectorized library. The new program vectorizes 97% of the computation.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1991-09-01 | Computer Physics Communications |