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Optimization Strategies for Molecular Dynamics Programs on Cray Computers and Scalar Work Stations.
Final rept. Aug-Dec 93,
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD
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We present results of timing runs and different optimization strategies for a prototype molecular dynamics program that simulates shock waves in a two-dimensional 2-D model of a reactive energetic solid. The performance of the program may be improved substantially by simple changes to the Fortran or by employing various vendor-supplied compiler optimizations. The optimum strategy varies among the machines used and will vary depending upon the details of the program. The effect of various compiler options and vendor-supplied subroutine calls is demonstrated. Comparison is made between two scale workstations IBM RS6000 Model 370 and Model 530 and several Cray supercomputers x-MP48, Y-Mp8128, and C-9016256. We find that for a scientific application program dominated by sequential, scalar statements, a relatively inexpensive high-end work station such as the IBM RS60006 RISC series will outperform single processor performance of the Cray X-MP48 and perform competitively with single processor performance of the Y-MP8128 and C-9O16256.
APPROVED FOR PUBLIC RELEASE