Accession Number : ADA289574

Title :   Optimization Strategies for Molecular Dynamics Programs on Cray Computers and Scalar Work Stations.

Descriptive Note : Final rept. Aug-Dec 93,

Corporate Author : ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD

Personal Author(s) : Unekis, Michael J. ; Rice, Betsy M.

PDF Url : ADA289574

Report Date : DEC 1994

Pagination or Media Count : 42

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.

Descriptors :   *COMPUTER PROGRAMS, *OPTIMIZATION, *MOLECULAR PROPERTIES, COMPUTERIZED SIMULATION, STRATEGY, SCALE MODELS, COMPUTERS, DYNAMICS, TWO DIMENSIONAL, SHOCK WAVES, REACTIVITIES, PROTOTYPES, PROCESSING EQUIPMENT, SOLIDS, TIME, FORTRAN, WORK STATIONS, VENDORS, SCALAR FUNCTIONS, SUPERCOMPUTERS, SUBROUTINES, ENERGETIC PROPERTIES, COMPILERS.

Subject Categories : Computer Programming and Software
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE