Programs in Physics & Physical Chemistry
|[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.|
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.
Extending the ability of the existing temper command in LAMMPS to handle replicas of two state variables.
The code is based on LAMMPS. A well-designed grid on temperature and density is required.
Running time depends on the system size and the complexity of the problem. Using 8 processors the test run takes approximately 1 minute.
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