Hello,
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.
KNOWN BUGS:
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.
Thanks,
The KIM Team
using_lammps_with_kim-17Aug11.tgz (11.8 KB)