Classical molecular dynamics proxy application.

• src-serial: serial version
• src-openmp: OpenMP with parallel for
• src-omp-task: OpenMP with tasks
• src-omp-task-deps: OpenMP with dependent tasks

CoMD is a reference implementation of typical classical molecular dynamics algorithms and workloads. It is created and maintained by ExMatEx: Exascale Co-Design Center for Materials in Extreme Environments (exmatex.org). 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.

To view the generated Doxygen documentation for CoMD, please visit exmatex.github.io/CoMD/doxygen-mpi/index.html.

To contact the developers of CoMD send email to exmatex-comd@llnl.gov.