Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| Manuscript Title: A general purpose parallel molecular dynamics simulation program | ||
| Authors: Kwang Jin Oh, Michael L. Klein | ||
| Program title: MM_PAR | ||
| Catalogue identifier: ADXP_v1_0 Distribution format: tar.gz | ||
| Journal reference: Comput. Phys. Commun. 174(2006)560 | ||
| Programming language: C. | ||
| Computer: any UNIX machine. The code has been tested on Linux cluster and IBM p690. | ||
| Operating system: Linux, AIX. | ||
| Has the code been vectorised or parallelized?: Parallelized with MPI using atom decomposition and domain decomposition. | ||
| RAM: ~60 MB for a system of ~24000 atoms. | ||
| Keywords: molecular dynamics simulation, Langevin dynamics simulation, dissipative particle dynamics simulation, parallel computing. | ||
| PACS: 02.70.Ns. | ||
| Classification: 7.7. | ||
External routines: FTTW free software (http://www.fftw.org) | ||
Nature of problem: Structural, thermodynamic, and dynamical properties of fluids and solids from microscopic scales to mesoscopic scales. | ||
Solution method: Molecular dynamics simulation in NVE, NVT, and NPT ensemble, Langevin dynamics simulation, dissipative particle dynamics simulation. | ||
Running time: Table 1, (included in the distribution README file) shows the typical run times for the four test programs. |
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