Optimization Strategies for Molecular Dynamics Programs on Cray Computers and Scalar Work Stations.
Abstract
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 RS/6000 Model 370 and Model 530) and several Cray supercomputers (x-MP/48, Y-Mp8/128, and C-90/16256). We find that for a scientific application program dominated by sequential, scalar statements, a relatively inexpensive high-end work station such as the IBM RS/60006 RISC series will outperform single processor performance of the Cray X-MP/48 and perform competitively with single processor performance of the Y-MP8/128 and C-9O/16256.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1994
- Accession Number
- ADA289574
Entities
People
- Betsy M. Rice
- Michael J. Unekis
Organizations
- United States Army Research Laboratory