Multi-Million Atom Molecular Dynamics Simulations of Shocked Materials; Conference paper

摘要

We describe a new extensible software system that performs multi- million atom molecular dynamics simulations. This new software system is based on a program environment and a set of components stored in shared object libraries that are executed by the program environment as specified by an XML description of the simulation. Fixed and scaled speedups for this software are demonstrated in molecular dynamics simulations of +/- quartz, using up 256 processors and up to 4.4 million atoms. Scaled speed up is over 80% of optimal on 256 processors and fixed speed up is also over 80% on 64 processors for system sizes as small as 1,000 atoms per processor. The outstanding scaling for both small and large systems is somewhat unusual, since other multimillion atom simulation codes tend to perform well only for very large systems.