POSMAT

Potential Optimization Software for Materials (POSMat)

POSMat is a tool that was developed by Jackelyn A. Martinez, Aleksandr Chernatynskiy, Dundar E. Yilmaz and Tao Liang (梁涛) for the optimization of classical empirical interatomic potentials for use in atomic scale simulations. A full description of the package and links to download can be found in Computer Physics Optimization, Volume 203, June 2016, Pages 201-211.

Installation

Untar and unzip the downloaded file in your chosen directory.

tar -xzvf POSMat.tar.gz

Before building please download main_008.f90 and comb_bondorders_functions.f90 and place them in the Src directory. These fix some bugs with the published package.

Build POSMat from the Src directory by typing:

make fast

or

make debug

You will need to copy the executable (oops) to your bin directory.

To Run:

~/bin/oops -f formalism -p parameter_file -n #_of_nodes -inp input_file

To convert a POSMat parameter file to another format:

~/bin/oops -f formalism -exp input_filename output_filename format

To convert a VASP structure file to another format:

~/bin/oops -f formalism -vasp parameter_file vasp_structure_filename new_format output_filename