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

• Published in: International journal of modern physics. C, Computational physics, physical computation Vol. 8; no. 5; pp. 1131 - 1140
• Main Authors: Stadler, J., Mikulla, R., Trebin, H.-R.
• Format: Journal Article
• Language: English
• Published: World Scientific Publishing Company 01.10.1997
• Subjects: Large Scale Simulations; Molecular Dynamics; Cell Algorithm; Short Range Forces; Massively Parallel Computers
• ISSN: 0129-1831; 1793-6586
• DOI: 10.1142/S0129183197000990

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.