Massively parallel molecular dynamics simulations with EAM potentials
| Autor: | J. C. Van Duysen, J. Ruste, Charlotte Becquart, Christophe Domain, Y. Souffez, J. C. Turbatte, K. M. Decker |
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| Rok vydání: | 1997 |
| Předmět: |
Nuclear and High Energy Physics
Radiation Fortran Computer science Domain decomposition methods Link (geometry) Condensed Matter Physics Atomic units Computational science Verlet list Molecular dynamics Code (cryptography) General Materials Science computer Massively parallel computer.programming_language |
| Zdroj: | Radiation Effects and Defects in Solids. 142:9-21 |
| ISSN: | 1029-4953 1042-0150 |
| DOI: | 10.1080/10420159708211592 |
| Popis: | Molecular dynamics of cascades in pure iron and iron–copper alloys using embedded atom method type of interatomic potentials are presented. Reliable simulations of radiation damage at the atomic scale with high energy Primary Knocked Atoms (PKA) need systems with large numbers of particles and very long computational time. To perform the simulation in a reasonable amount of time high-performance computer systems such as massively parallel machines need to be used. This paper presents the parallelisation strategy applied to a serial classical Molecular Dynamics code: DYMOKA. The original sequential Fortran code CDCMD from the University of Connecticut was first improved algorithmically by applying a link cell method for the neighbour list construction of the Verlet list, resulting in a fully linear algorithm. The parallelisation strategy adopted is a multidimensional domain decomposition of the simulation box using a link cell method and a Verlet list method for each subdomain independently. The p... |
| Databáze: | OpenAIRE |
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