Welcome to MAPP’s Documentation!

Page Status

Incomplete

Last Reviewed

November 22, 2019

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. mapp4py package is consist of two modules

mapp4py

MIT Atomistic Parallel Package

mapp4py.md

Molecular Dynamics (MD) module

mapp4py.dmd

Diffusive Molecular Dynamics (MD) module

References

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.