Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aevb_v1_0.tar.gz(1220 Kbytes)
Manuscript Title: A LAMMPS implementation of volume-temperature replica exchange molecular dynamics
Authors: Liang-Chun Liu, Jer-Lai Kuo
Program title: vttemper
Catalogue identifier: AEVB_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 189(2015)119
Programming language: C++/MPI.
Computer: Tested on Intel X86 and AMD64 architectures. Should be operational on any computer with a C++ compiler.
Operating system: Tested on Linux. Should run on any platform with C++ and MPI library.
Has the code been vectorised or parallelized?: Yes. 1 to N processors may be used.
RAM: Depends on the system size and how the program is partitioned.
Keywords: Volume and temperature Replica exchange, molecular dynamics, LAMMPS.
Classification: 16.13.

External routines: LAMMPS (http://lammps.sandia.gov)

Nature of problem:
The code implements volume-temperature replica exchange molecular dynamics for LAMMPS. Each replica has its own temperature and density. A two-dimensional temperature-density grid is constructed.

Solution method:
Extending the ability of the existing temper command in LAMMPS to handle replicas of two state variables.

Restrictions:
The code is based on LAMMPS. A well-designed grid on temperature and density is required.

Running time:
Running time depends on the system size and the complexity of the problem. Using 8 processors the test run takes approximately 1 minute.