GPU-accelerated replica exchange molecular simulation on solid-liquid phase transition study of Lennard-Jones fluids

Kentaro Nomura, Minoru Oikawa, Atsushi Kawai, Tetsu Narumi, Kenji Yasuoka

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Determining the solid-liquid phase transition point by conventional molecular dynamics (MD) simulations is difficult because of the tendency of the system to get trapped in local minimum energy states at low temperatures and hysteresis during cooling and heating cycles. The replica exchange method, used in performing many MD simulations of the system at different temperature conditions simultaneously and performs exchanges of these temperatures at certain intervals, has been introduced as a tool to overcome this local-minimum problem. However, around the phase transition temperature, a greater number of different temperatures are required to adequately find the phase transition point. In addition, the number of different temperature values increases when treating larger systems resulting in huge computation times. We propose a computational acceleration of the replica exchange MD simulation on graphics processing units (GPUs) in studying first-order solid-liquid phase transitions of Lennard-Jones (LJ) fluids. The phase transition temperature for a 108-atom LJ fluid has been calculated to validate our new code. The result corresponds with that of a previous study using multicanonical ensemble. The computational speed is measured for various GPU-cluster sizes. A peak performance of 196.3 GFlops with one GPU and 8.13 TFlops with 64 GPUs is achieved.

Original languageEnglish
Pages (from-to)874-880
Number of pages7
JournalMolecular Simulation
Volume41
Issue number10-12
DOIs
Publication statusPublished - 2015 Aug 13

Fingerprint

Molecular Simulation
Lennard-Jones
Graphics Processing Unit
Replica
replicas
liquid phases
Phase Transition
Phase transitions
Liquid
Fluid
Fluids
fluids
Liquids
Molecular dynamics
transition points
molecular dynamics
Molecular Dynamics Simulation
simulation
transition temperature
Superconducting transition temperature

Keywords

  • graphics processing unit
  • Lennard-Jones fluids
  • molecular dynamics
  • replica exchange method
  • solid-liquid phase transition

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Modelling and Simulation
  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Science(all)
  • Information Systems

Cite this

GPU-accelerated replica exchange molecular simulation on solid-liquid phase transition study of Lennard-Jones fluids. / Nomura, Kentaro; Oikawa, Minoru; Kawai, Atsushi; Narumi, Tetsu; Yasuoka, Kenji.

In: Molecular Simulation, Vol. 41, No. 10-12, 13.08.2015, p. 874-880.

Research output: Contribution to journalArticle

Nomura, Kentaro ; Oikawa, Minoru ; Kawai, Atsushi ; Narumi, Tetsu ; Yasuoka, Kenji. / GPU-accelerated replica exchange molecular simulation on solid-liquid phase transition study of Lennard-Jones fluids. In: Molecular Simulation. 2015 ; Vol. 41, No. 10-12. pp. 874-880.
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