Application of parallel processing techniques to improving the efficiency of MM2 molecular mechanics calculations

✍ Scribed by Robert C. Schweitzer; Gary W. Small

• Publisher: John Wiley and Sons
• Year: 1993
• Tongue: English
• Weight: 938 KB
• Volume: 14
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540140813

✦ Synopsis

The application of parallel processing techniques to molecular mechanics calculations is evaluated. Using the standard molecular mechanics package, MM2, four different parallel versions of the program are implemented in a four-processor computing environment. A set of 529 test structures is used to compare the efficiency of the parallel versions of MM2 to a standard serial version of the program. Statistics describing execution times and program execution cycles are gathered and analyzed. The effects of parallel processing overhead and computer system load are explored, and the practical utility of parallel processing in molecular mechanics is estimated. The results of these parallelization experiments indicate that for geometry optimizations requiring significant amounts of computing time an improvement in program execution speed approaching 50% is realizable. 0 1993 by John Wiley & Sons, Inc.