Computational Materials Science application programming interface (CMSapi): a tool for developing applications for atomistic simulations

摘要

We describe our computational library for atomistic simulations: CMSapi. CMSapi provides building blocks for either molecular dynamics, molecular mechanics and other kinds of atomistic simulation techniques. CMSapi features a set of routines which allow for building a MD program for short ranged interactions, running NVE, NVT and NPT ensembles. In CMSapi it is implemented an improved algorithm to apply Minimum Image Convention. We also introduced on-the-fly reordering of atomic labeling to improve locality on memory access. Computer performances of CMSapi are discussed. (c) 2005 Elsevier B.V. All rights reserved.