Molecular dynamics simulations on distributed memory machines

✍ Scribed by S.Y. Liem; D. Brown; J.H.R. Clarke

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 594 KB
• Volume: 67
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(91)90021-c

✦ Synopsis

We have developed an efficient method of performing large scale molecular dynamics simulations on a distributed memory parallel computer. A novel strategy has been used to calculate interaction forces across processors which avoids redundant calculation of forces and incurs relatively low communication overheads. The method uses the link-cell technique to increase computational efficiency. Spatial decomposition is used to map the particles in the fluid system onto different slave processors. As a result, the algorithm exhibits good scaling characteristics and high efficiency which makes it particular suitable for large scale simulations on a many processor network.