vcsgc-lammps — A Monte Carlo module for lammps

The vcsgc-lammps package is an extension for the popular molecular dynamics (MD) code LAMMPS [Pli95], which enables efficient Monte Carlo (MC) simulations in the semi-grand-canonical (SGC) and variance constrained SGC ensembles [SadErhStu12], [SadErh12]. It directly supports eam pair styles. Other pair styles can be run but the execution speed will be much slower since the simulation will require reevaluation of the total energy at each step.

If you publish results obtained using this extension please cite [SadErhStu12] and when employing the serial VC-SGC version also [SadErh12].

vcsgc-lammps is hosted on gitlab. Bugs and feature requests can be submitted via the gitlab issue tracker or by email via vcsgc-lammps@materialsmodeling.org.

Contents

• Installation
  • Preparations
  • Make
  • CMake
  • Testing your compilation
• Usage
  • Syntax
  • Examples
  • Description
  • Restart, fix_modify, output, run start/stop, minimize info
  • Restrictions
  • Default
• Bibliography