TY - JOUR
T1 - A Smooth-Particle Mesh Ewald Method for DL_POLY Molecular Dynamics Simulation Package on the Fujitsu VPP700
AU - Kholmurodov, Kholmirzo
AU - Smith, William
AU - Yasuoka, Kenji
AU - Darden, Tom
AU - Ebisuzaki, Toshikazu
PY - 2000
Y1 - 2000
N2 - 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.
AB - 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.
KW - DL_POLY code
KW - Fast Fourier Transforms
KW - Fujitsu vector machine
KW - Molecular dynamics
KW - Smooth-particle mesh Ewald
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U2 - 10.1002/1096-987X(200010)21:13<1187::AID-JCC7>3.0.CO;2-7
DO - 10.1002/1096-987X(200010)21:13<1187::AID-JCC7>3.0.CO;2-7
M3 - Article
AN - SCOPUS:0000473453
SN - 0192-8651
VL - 21
SP - 1187
EP - 1191
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 13
ER -