NAMD v2.12 MPI build

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.

Accessing the software

To load the module:

$ module load NAMD/2.12-iomkl-2018a-mpi

An example command to include in your job script:

mpiexec namd2 config

NAMD has been built for parallel execution so it is essential to use the mpiexec command even for single core jobs.

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

Previous versions of this application are recorded below:

Known Problems & Limitations

None.

Other Information

The Support Level for this application is An.

Visit the NAMD website for more information regarding this application.


Last modified: 21 June 2018