potfit wiki

open source force-matching

Sidebar

User Guide

Examples

Potential Databases

More

Reads various OpenKIM model properties and prints them to the standard output.

The code is available in the util/kim/kim_read_model_props folder and requires a C++17 compiler. A Makefile is provided to facilitate building the binary.

usage: kim_read_model_props [-h] model_name

Example output for the 'ex_model_Ar_P_LJ' model:

# ./kim_read_model_props ex_model_Ar_P_LJ
NAME="ex_model_Ar_P_LJ"
PARAMS=3
PARAM_0="cutoff"#"Double"#1#"Distance beyond which particles do not interact with one another."
PARAM_1="epsilon"#"Double"#1#"Maximum depth of the potential well."
PARAM_2="sigma"#"Double"#1#"Distance at which energy is zero and force is repulsive."
NUM_SPECIES=1
SPECIES="Ar"
INFLUENCE_DISTANCE=8.15
NEIGHBOR_LIST_COUNT=1
CUTOFFS=8.15
WRITE_MODEL=1

While most lines should be self-explanatory, the PARAM_n line contains the following information separated by the '#' sign:

• parameter name
• parameter type
• parameter dimension
• parameter description

If a model does not publish any parameters, the PARAMS value will be 0.

WRITE_MODEL indicates if the model supports writing a new parameter file for the model driver.