A smooth-particle mesh Ewald method for DL_POLY molecular dynamics simulation package on the Fujitsu VPP700
Kholmirzo KholmurodovComputational Science Division, Advanced Computing Center, The Institute of Physical and Chemical Research (RIKEN), Hirosawa 2-1, Wako, Saitama 351-0198, JapanWilliam R. SmithDaresbury Laboratory, Daresbury, Warrington, Cheshire, United Kingdom WA4 4ADKenji YasuokaDepartment of Mechanical Engineering, Keio University, Yokohama 223-8522, JapanTom DardenNational Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709Toshikazu EbisuzakiComputational Science Division, Advanced Computing Center, The Institute of Physical and Chemical Research (RIKEN), Hirosawa 2-1, Wako, Saitama 351-0198, Japan
2000en
ABI
Аннотация
An N⋅ log (N) smooth-particle mesh Ewald method has been incorporated into the DL_POLY molecular dynamics simulation package. The performance of the new code has been tested on a Fujitsu VPP700 for several DL_POLY-specific benchmark systems. The new method is highly vectorizable, and makes use of the extremely efficient Fast Fourier Transforms on the Fujitsu vector machine. In calculations of the coulombic forces in periodic systems requiring large reciprocal space vectors, the new code was found to be considerably faster than the conventional Ewald method. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1187–1191, 2000
Перевод пока недоступен
Идентификаторы
Цитирования и источники
Цитирований: 4Использованных источников: 0