AN OPTIMIZED MD PROGRAM FOR THE VECTOR COMPUTER CYBER-205

The potential of supercomputers for MD simulation runs is explored for the CYBER 205 vector computer in the treatment of molecular liquids with site-site interaction potentials. Careful vectorization and optimization of remaining scalar codes is shown to reduce the CPU time to 7% as compared to the original code. The advantage of avoiding IO completely by computing time correlation functions in the course of the MD run is demonstrated. Special emphasis is given to optimized data structures and data flow in order to minimize start up times and to exploit the hardware features of the CYBER 205.