A High Performance Communications and Memory Caching Scheme for Molecular Dynamics on the CM-5

We present several techniques that we have used to optimize the performance of a message-passing C code for molecular dynamics on the CM-5. We describe our use of the CM-5 vector units and a parallel memory caching scheme that we have developed to speed up the code by more than 50%. A modiication that decreases our communication time by 35% is also presented along with a discussion of how we have been able to take advantage of the CM-5 hardware without signiicantly compromising code portability. We have been able to speed up our original code by a factor of ten and we feel that our modiications may be useful in optimizing the performance of other message-passing C applications on the CM-5.