Potential Optimization Software for Materials (POSMat)

The Potential Optimization Software for Materials package (POSMat) is presented. POSMat is a powerful tool for the optimization of classical empirical interatomic potentials for use in atomic scale simulations, of which molecular dynamics is the most ubiquitous. Descriptions of the empirical formalisms and targetable properties available are given. POSMat includes multiple tools, including schemes and strategies to aid in the optimization process. Samples of the inputs and outputs are given as well as an example for fitting an MgO Buckingham potential, which illustrates how the targeted properties can influence the results of a developed potential. Approaches and tools for the expansion of POSMat to other interatomic descriptions and optimization algorithms are described. Program summary Program title: POSMat Catalogue identifier: AEZP-v1-0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEZP-v1-0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL v3 No. of lines in distributed program, including test data, etc.: 515982 No. of bytes in distributed program, including test data, etc.: 12342365 Distribution format: tar.gz Programming language: Fortran2013. Computer: Linux Cluster. Operating system: Linux. Has the code been vectorized or parallelized?: Yes, via the OMP RAM: 200 MB Classification: 6.5, 4.9, 7.7, 7.8. External routines: LAPACK, DISLIN Nature of problem: Develops interatomic potentials for materials systems for a few select formalisms. Solution method: Iterative optimization techniques are employed to decrease error between targeted materials properties and those calculated from the current parameter set. Running time: Problem dependent. The NCOH runs take seconds, the Al runs 1 and 2 take minutes and run 3 takes approximately 2.5 hours.