论文信息 - MOLECULAR-DYNAMICS SIMULATIONS ON DISTRIBUTED MEMORY MACHINES

MOLECULAR-DYNAMICS SIMULATIONS ON DISTRIBUTED MEMORY MACHINES

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.

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