TY - JOUR
T1 - Vectorization of the general Monte Carlo classical trajectory program VENUS
AU - Hu, Xiche
AU - Hase, William L.
AU - Pirraglia, Tony
PY - 1991/10
Y1 - 1991/10
N2 - The general chemical dynamics computer program VENUS is used to perform classical trajectory simulations for large polyatomic systems, with many atoms and complicated potential energy functions. To simulate an ensemble of many trajectories requires a large amount of CPU time. Since each trajectory is independent, it is possible to parallel process a large set of trajectories instead of processing the trajectories by the conventional sequential approach. This enhances the vectorizability of the VENUS program, since the integration of Hamilton's equations of motion and the gradient evaluation, which comprise 97.8% of the CPU, can each be parallel processed. In this article, the vectorization and ensuing optimization of VENUS on the CRAY‐YMP and IBM‐3090 are presented in terms of both global strategies and technical details. A switching algorithm is designed to enhance the vector performance and to minimize the memory storage. A performance of 140 MFLOPS and a vector/scalar execution rate ratio of 10.6 are observed when this new version of VENUS is used to study the association of CH3 with the H(Ar)12 cluster on the CRAY‐YMP.
AB - The general chemical dynamics computer program VENUS is used to perform classical trajectory simulations for large polyatomic systems, with many atoms and complicated potential energy functions. To simulate an ensemble of many trajectories requires a large amount of CPU time. Since each trajectory is independent, it is possible to parallel process a large set of trajectories instead of processing the trajectories by the conventional sequential approach. This enhances the vectorizability of the VENUS program, since the integration of Hamilton's equations of motion and the gradient evaluation, which comprise 97.8% of the CPU, can each be parallel processed. In this article, the vectorization and ensuing optimization of VENUS on the CRAY‐YMP and IBM‐3090 are presented in terms of both global strategies and technical details. A switching algorithm is designed to enhance the vector performance and to minimize the memory storage. A performance of 140 MFLOPS and a vector/scalar execution rate ratio of 10.6 are observed when this new version of VENUS is used to study the association of CH3 with the H(Ar)12 cluster on the CRAY‐YMP.
UR - http://www.scopus.com/inward/record.url?scp=0011719445&partnerID=8YFLogxK
U2 - 10.1002/jcc.540120814
DO - 10.1002/jcc.540120814
M3 - Article
AN - SCOPUS:0011719445
VL - 12
SP - 1014
EP - 1024
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 8
ER -