Fast Forces Calculations in the DL_POLY Molecular Simulation Package: Adapting the Program for a special-purpose computer MDM

摘要

The MDM ("Molecular Dynamics Machine") has been developed at RIKEN for large-scale MD simulations incorporating the Ewald method for Coulom-bic systems. The MDM consists of three parts: MDGRAPE-2, WINE-2 and a host computer. The MDGRAPE-2 part accelerates the calculation of the Ewald real-space component of the Coulomb forces plus the van der Waals forces, without applying a spherical cut off. The WINE-2 part accelerates the calculation of the Ewald reciprocal-space component of the Coulomb forces. Finally, the host computer performs the residual calculations (i.e. it updates the particle positions and velocities; calculates intramolecular bonded forces, etc). In this paper we consider the adaptation of the DL_POLY molecular simulation code for the total MDM system and present some results for the electrostatic and short ranged force calculations for the Lennard-Jones-like and water systems.