PARALLEL MOLECULAR-DYNAMICS SIMULATIONS OF ORGANIC MATERIALS

Authors
PLIMPTON S HENDRICKSON B
Citation
S. Plimpton et B. Hendrickson, PARALLEL MOLECULAR-DYNAMICS SIMULATIONS OF ORGANIC MATERIALS, International journal of modern physics C, 5(2), 1994, pp. 295-298
Citations number
3
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
International journal of modern physics C → ACNP
ISSN journal
01291831
Volume
5
Issue
2
Year of publication
1994
Pages
295 - 298
Database
ISI
SICI code
0129-1831(1994)5:2<295:PMSOOM>2.0.ZU;2-P
Abstract
A new parallel algorithm suitable for molecular dynamics simulations o f organic systems is presented. It reduces the communication cost and memory requirements of other commonly-used parallel algorithms by a fa ctor of square-root P where P is the number of processors. The algorit hm has been implemented in a CHARMM-like molecular dynamics model and its performance on 1024-processor nCUBE 2 and Intel Paragon machines i s discussed.