A highly vectorised “link-cell” FORTRAN code for the DL_POLY molecular dynamics simulation package Original Research Article

Highly vectorised 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.