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A molecular dynamics simulation code ISIS

Technical Report:

Abstract

Computer simulation based on the molecular dynamics (MD) method has become an important tool complementary to experiments and theoretical calculations in a wide range of scientific fields such as physics, chemistry, biology, and so on. In the MD method, the Newtonian equations-of-motion of classical particles are integrated numerically to reproduce a phase-space trajectory of the system. In the 1980`s, several new techniques have been developed for simulation at constant-temperature and/or constant-pressure in convenient to compare result of computer simulation with experimental results. We first summarize the MD method for both microcanonical and canonical simulations. Then, we present and overview of a newly developed ISIS (Isokinetic Simulation of Soft-spheres) code and its performance on various computers including vector processors. The ISIS code has a capability to make a MD simulation under constant-temperature condition by using the isokinetic constraint method. The equations-of-motion is integrated by a very accurate fifth-order finite differential algorithm. The bookkeeping method is also utilized to reduce the computational time. Furthermore, the ISIS code is well adopted for vector processing: Speedup ratio ranged from 16 to 24 times is obtained on a VP2600/10 vector processor. (author).
Authors:
Kambayashi, Shaw [1] 
  1. Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment
Publication Date:
Jun 01, 1992
Product Type:
Technical Report
Report Number:
JAERI-M-92-080
Reference Number:
SCA: 661300; 990200; PA: JPN-92:011108; SN: 93000918513
Resource Relation:
Other Information: PBD: Jun 1992
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; EQUATIONS OF MOTION; MOLECULES; I CODES; COMPUTERIZED SIMULATION; COMPUTER CALCULATIONS; VECTOR PROCESSING; ACCOUNTING; PLASMA; 661300; 990200; OTHER ASPECTS OF PHYSICAL SCIENCE; MATHEMATICS AND COMPUTERS
OSTI ID:
10111133
Research Organizations:
Japan Atomic Energy Research Inst., Tokyo (Japan)
Country of Origin:
Japan
Language:
Japanese
Other Identifying Numbers:
Other: ON: DE93753187; TRN: JP9211108
Availability:
OSTI; NTIS; INIS
Submitting Site:
JPN
Size:
51 p.
Announcement Date:
Jun 30, 2005

Technical Report:

Citation Formats

Kambayashi, Shaw. A molecular dynamics simulation code ISIS. Japan: N. p., 1992. Web.
Kambayashi, Shaw. A molecular dynamics simulation code ISIS. Japan.
Kambayashi, Shaw. 1992. "A molecular dynamics simulation code ISIS." Japan.
@misc{etde_10111133,
title = {A molecular dynamics simulation code ISIS}
author = {Kambayashi, Shaw}
abstractNote = {Computer simulation based on the molecular dynamics (MD) method has become an important tool complementary to experiments and theoretical calculations in a wide range of scientific fields such as physics, chemistry, biology, and so on. In the MD method, the Newtonian equations-of-motion of classical particles are integrated numerically to reproduce a phase-space trajectory of the system. In the 1980`s, several new techniques have been developed for simulation at constant-temperature and/or constant-pressure in convenient to compare result of computer simulation with experimental results. We first summarize the MD method for both microcanonical and canonical simulations. Then, we present and overview of a newly developed ISIS (Isokinetic Simulation of Soft-spheres) code and its performance on various computers including vector processors. The ISIS code has a capability to make a MD simulation under constant-temperature condition by using the isokinetic constraint method. The equations-of-motion is integrated by a very accurate fifth-order finite differential algorithm. The bookkeeping method is also utilized to reduce the computational time. Furthermore, the ISIS code is well adopted for vector processing: Speedup ratio ranged from 16 to 24 times is obtained on a VP2600/10 vector processor. (author).}
place = {Japan}
year = {1992}
month = {Jun}
}