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Million atom molecular dynamics simulations of materials on parallel computers |
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| Authors: | Pyriya Vashishta Rajiv K Kalia Wei Li Aiichiro Nakanos Andrey Omeltchenko Kenji Tsuruta Jinghan Wang Ingvar Ebbsj |
| Affiliation: | Pyriya Vashishta, Rajiv K Kalia, Wei Li, Aiichiro Nakanos, Andrey Omeltchenko, Kenji Tsuruta, Jinghan Wang,Ingvar Ebbsjö, |
| Abstract: | Recent advances in computing tecnology — parallel computer architectures, portable software and development of robust O(N) algorithms — have revolutionized the field of computer simulation. Using the space-time multiresolution molecular dynamics algorithms it is possible to carry out multimillion atom simulations of materials in different ranges of density, temperature and uniaxial strain. |
| Keywords: | Abbreviations: CCLMS Concurrent computing laboratory for materials simulations of Louisiana State Unoversity FMM fast multipole method MD molecular dynamics MEMS micro-electro mechanical systems MTS multiple time-step scheme QCO quartz crystal oscillators RCMM reduced cell multipole method |
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