A smooth-particle mesh Ewald method for DL_POLY molecular dynamics simulation package on the Fujitsu VPP700

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.