IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers

Autor:	Hans-Rainer Trebin, Jörg Stadler, R. Mikulla
Rok vydání:	1997
Předmět:	Molecular dynamics Computational Theory and Mathematics Computer science General Physics and Astronomy Statistical and Nonlinear Physics Parallel computing Software package Massively parallel Mathematical Physics Computer Science Applications Range (computer programming) Computational science
Zdroj:	International Journal of Modern Physics C. :1131-1140
ISSN:	1793-6586 0129-1831
DOI:	10.1142/s0129183197000990
Popis:	We report on implementation and performance of the program IMD, designed for short range molecular dynamics simulations on massively parallel computers. After a short explanation of the cell-based algorithm, its extension to parallel computers as well as two variants of the communication scheme are discussed. We provide performance numbers for simulations of different sizes and compare them with values found in the literature. Finally we describe two applications, namely a very large scale simulation with more than 1.23×109 atoms, to our knowledge the largest published MD simulation up to this day and a simulation of a crack propagating in a two-dimensional quasicrystal.
Databáze:	OpenAIRE
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