CoMD: A Classical Molecular Dynamics Mini-app

CoMD is a reference implementation of typical classical molecular dynamics algorithms and workloads. It is created and maintained by The Exascale Co-Design Center for Materials in Extreme Environments (ExMatEx). http://codesign.lanl.gov/projects/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.

The current version of CoMD is available from: http://exmatex.github.io/CoMD

To contact the developers of CoMD send email to: exmat.nosp@m.ex-c.nosp@m.omd@l.nosp@m.lnl..nosp@m.gov.

Table of Contents

Click on the links below to browse the CoMD documentation.

MD Basics

Building CoMD

Running CoMD

Measuring Performance

Problem Selection and Scaling

Verifying Correctness

CoMD Architecture

Optimization Targets

New Features and Changes in CoMD 1.1