LAMMPS demonstration files 17Aug11


Attached to this message is a tarball of updated demonstration files for using the openkim-api packge with LAMMPS. These updated files now support the latest available version of LAMMPS (they have been tested with lammps-17Aug11.tar.gz and openkim-api-v0.1.1.tgz).

We hope you will find these examples useful and look forward to receiving feedback about your experiences working with these files.


1) The computation of the verial pressure within LAMMPS when using a KIM
    Model is currently incorrect. This issue will be resolved with the
    next significant openkim-api release.

2) Currently the openkim-api only supports EAM potentials for serial
    computations. So, using the included input file
    (in.MD.aluminum.FCC.KIM) with LAMMPS on a multiprocessor machine using
    MPI will results in incorrect results. The next significant release of
    the openkim-api package will resolve this issue and fully support EAM
    potential Models in parallel computations.


The KIM Team

using_lammps_with_kim-17Aug11.tgz (11.8 KB)