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.

Report Date:

1994-12-01

Pagination or Media Count:

42.0

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 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.

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