TY - JOUR
T1 - Highly vectorized `link-cell' FORTRAN code for the DL_POLY molecular dynamics simulation package
AU - Kholmurodov, Kholmirzo
AU - Smith, William
AU - Yasuoka, Kenji
AU - Ebisuzaki, Toshikazu
PY - 2000/3
Y1 - 2000/3
N2 - Highly vectorized FORTRAN subroutines, based on the link-cell algorithm for DL_POLY molecular dynamics simulation package, are developed. For several specific benchmark systems the efficiency of the proposed codes on a Fujitsu VPP700/128E vector computer has been tested. It is shown that in constructing the neighbor list and in calculating atomic forces our link-cell method is significantly faster than the original code.
AB - Highly vectorized FORTRAN subroutines, based on the link-cell algorithm for DL_POLY molecular dynamics simulation package, are developed. For several specific benchmark systems the efficiency of the proposed codes on a Fujitsu VPP700/128E vector computer has been tested. It is shown that in constructing the neighbor list and in calculating atomic forces our link-cell method is significantly faster than the original code.
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U2 - 10.1016/S0010-4655(99)00485-3
DO - 10.1016/S0010-4655(99)00485-3
M3 - Article
AN - SCOPUS:0034158806
SN - 0010-4655
VL - 125
SP - 167
EP - 192
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 1
ER -