Name
Title | ||
|---|---|---|
Molecular dynamics for very large systems on massively parallel computers: The MPSim program |
Abstract | ||
|---|---|---|
We describe the implementation of the cell multipole method (CMM) in a complete molecular dynamics (MD) simulation program (MPSim) for massively parallel supercomputers. Tests are made of how the program scales with size (linearly), and with number of CPUs (nearly linearly) in applications involving up to 10(7) particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry. (C) 1997 by John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1997 | 10.1002/(SICI)1096-987X(199703)18:4<501::AID-JCC5>3.0.CO;2-X | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
molecular dynamic | Multipole expansion,Computer science,Massively parallel,Icosahedral symmetry,Parallel computing,Computational science,Molecular dynamics | Journal |
Volume | Issue | ISSN |
18 | 4 | 0192-8651 |
Citations | PageRank | References |
10 | 1.84 | 4 |
Authors | ||
8 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Kian-Tat Lim | 1 | 118 | 11.63 |
| Sharon Brunett | 2 | 94 | 22.00 |
| Mihail Iotov | 3 | 10 | 1.84 |
| Richard B. Mcclurg | 4 | 10 | 1.84 |
| Nagarajan Vaidehi | 5 | 22 | 5.90 |
| Siddharth Dasgupta | 6 | 11 | 2.21 |
| Stephen Taylor | 7 | 69 | 53.96 |
| William Goddard | 8 | 102 | 18.34 |