CoMD

CoMD version 1.1

CoMD is a reference implementation of classical molecular dynamics algorithms and workloads as used in materials science. It is created and maintained by The Exascale Co-Design Center for Materials in Extreme Environments (ExMatEx). The code is intended to serve as a vehicle for co-design by allowing others to extend and/or reimplement it as needed to test performance of new architectures, programming models, etc. New versions of CoMD will be released to incorporate the lessons learned from the co-design process.

Documentation

The documentation for CoMD 1.1 is available here or may be generated by running Doxygen in the respective src-xxx directory.

Versions

The supported reference version of CoMD is 1.1. Version 1.0 is now obsolete and will be removed soon. The reference version currently supports serial amd MPI versions. An OpenMP version is now part of the reference release. Non-reference versions in other programming models are also in development and the CoMD Development Team welcomes collaboration on these and other programming models.

MPI

The reference version of CoMD 1.1 uses MPI and a geometric domain decomposition SPMD programming model. CoMD uses a link-cell structure to determine the interaction neighborhood and supports both Lennard-Jones (LJ) and Embedded-Atom Method (EAM) potentials.

Serial

The serial version is now built from the MPI version by setting DO_MPI to OFF in the Makefile.

Having trouble with CoMD? Check out the Doxygen documentation or contact the CoMD Development Team and we’ll help you sort it out.

CoMD is released open source as LA-CC-11-119. Please view the LICENSE file for more information.