IMD

OpenKIM.org interface (option kim)

The KIM interface is the implementation of the Knowledge Base for Interatomic Models (KIM) in IMD.

In KIM lingo, a potential is a "model" and a model contains both the analytic formulas that define the potential as well as the parameters needed to run it for one or more materials, including coefficients and cutoffs.

In order to use the KIM library it has to be downloaded from https://openkim.org and installed manually. There are detailed instructions available on their homepage for this procedure.

Setting up the IMD source code

The location of the KIM library needs to be set in the IMD Makefile. On line 134 the variable KIM_DIR has to point to the base directory of the KIM installation. If this is not the case there will be compiling and/or linking errors.

Running simulations with the KIM framework

If IMD is compiled with the kim option, two kim-specific paramters need to be set in the parameter file. They are kim_model_name and kim_el_names.

kim_model_name expects a valid KIM model name
kim_el_names expects the names of the elements (in the same order as they appear in the config file)

The KIM interface in IMD has been implemented by Daniel Schopf.