Welcome to MAPP’s Documentation!

Page Status:Incomplete
Last Reviewed:September 25, 2017

MAPP is a parallel atomistic simulation package written entirely in C++, it is presented in form of a python package in order to facilitate usage. Some of the main features of MAPP are:

  • Molecular Dynamics (MD)
  • Diffusive Molecular Dynamics (DMD) [1] canonical ensemble
  • DMD isothermoal-isostress ensemble
  • Sophisticated energy minimization (CG and l-BFGS) and line search (brent, golden section and back track) algorithms
  • Parallel Grand Canonical Monte Carlo (pGCMC) for many body potentials such as EAM

At the moment the paralleization algorithms are done using standard message passing interface (MPI) library. mapp package is consist of two modules

mapp MIT Atomistic Parallel Package
mapp.md Molecular Dynamics (MD) module
mapp.dmd Diffusive Molecular Dynamics (DMD) module


[1]Ju Li, S. Sarkar, W.t. Cox, T.j. Lenosky, E. Bitzek, and Yunzhi Wang. Diffusive molecular dynamics and its application to nanoindentation and sintering. Physical Review B (Condensed Matter and Materials Physics), 84(5):054103, August 2011. doi:10.1103/PhysRevB.84.054103.