RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

  • Reactive Force Field (ReaxFF) Molecular Dynamics Simulation of Materials and Processes
  • Environment Dependent Dynamic Atomic Charges
  • MPI + OpenMP Hybrid Parallelization

RXMD is a linear scalable parallel software for reactive molecular dynamics (RMD) based on the first principles-informed reactive force-fields (ReaxFF). RMD follows the time evolution of atomic trajectories, where ReaxFF describes chemical bond breakage and formation based on a reactive bond-order concept and charge transfer based on a charge-equilibration approach.

Software Download Link
IBM BlueGene/Q
ALCF Mira, mpiwrapper-xl
Cray XC40
ALCF Theta, Cray Programming Environment
CentOS 7.3.1611 Core, ifort 16.0.0, OpenMPI 1.8.8
Source Code
GitHub Repository
Documentation download links

Installation guide and user manual for RXMD can be downloaded here 

Please refer to README on Github about building source code. RXMD README @ Github

Frequently Asked Questions

Q. I have a problem running the precompiled executable. What should I do?
A. The precompiled executable calls dynamically linked libraries (DLLs) that depend on each user's computing environment. If the executable does not work on your computer, please consider building RXMD from the source code. Read more on How to build RXMD

Q. I tried to build RXMD following the user guide, but somehow it did not work. What should I do?
A. To build RXMD, you need a Fortran 2003 compiler and MPI library installed. Please contact us at cacs@usc.edu for help.

Read more FAQs here

How to cite RXMD

Please cite the following paper for RXMD.

RXMD: a scalable reactive molecular dynamics simulator for optimized time-to-solution
K. Nomura, R. K. Kalia, A. Nakano, P. Rajak, and P. Vashishta
SoftwareX 11, 100389:1-6 (2020)

Published on September 11th, 2017

Last updated on June 6th, 2020