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.
Computational Materials Science application programming interface (CMSapi): a tool for developing applications for atomistic simulations
Meloni S
Primo
Conceptualization
;
2005
Abstract
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.File in questo prodotto:
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