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Manuscript Title: Potential Optimization Software for Materials (POSMat)
Authors: Jackelyn A. Martinez, Aleksandr Chernatynskiy, Dundar E. Yilmaz, Tao Liang, Susan B. Sinnott, Simon R. Phillpot
Program title: POSMat
Catalogue identifier: AEZP_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 203(2016)201
Programming language: Fortran2013.
Computer: Linux Cluster.
Operating system: Linux.
Has the code been vectorised or parallelized?: Yes, via the OMP
RAM: 200 MB
Keywords: Simulations, Interatomic Potential, Fitting, Optimization.
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.