Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aewy_v1_1.tar.gz(65075 Kbytes)|
|Manuscript Title: MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code|
|Authors: Andrew Ian Duff|
|Program title: MEAMfit|
|Catalogue identifier: AEWY_v1_1|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 203(2016)354|
|Programming language: Fortran.|
|Computer: Linux based workstations.|
|Operating system: Linux.|
|RAM: 120 Megabytes|
|Keywords: Interatomic potential, Fitting, Lattice-vibrations.|
External routines: TOMS611 Unconstrained Minimization  included in the MEAMfit code.
Does the new version supersede the previous version?: Yes
Nature of problem:
Fitting embedded atom method (EAM) and reference-free modified embedded atom method (RF-MEAM) potentials [2-3] to energies and forces produced by VASP [4-7].
A computer program is presented which uses a conjugate-gradient minimizer paired with a genetic algorithm to fit EAM and RF-MEAM potentials to energies and/or atomic forces read directly from VASP output files. Potentials produced by the code are directly usable with the LAMMPS  or Camelion  molecular-dynamics packages.
Reasons for new version:
Bugs fixed; improvements made.
Summary of revisions:
Various bug fixes; speed of single-shot energy and force calculations (not optimization) increased by x10; elements up to Cn (Z=112) now correctly read from vasprun.xml files; EAM fits now produce Camelion output files; changed max number of vasprun.xml files to 10,000 (an unnecessary lower limit of 10 was allowed in the previous version).
User manual provided.
The run-time depends on the required level of accuracy of the final potential. For an EAM potential fit to 670 energies, a few hours on a single core is usually sufficient to produce a potential with R = 12%-13% (see Equation. 9 in main-text for definition). To ensure a maximally optimized potential however (R = 12%), a run-time of 24 hours is recommended. To optimize a RF- MEAM potential, a further 24 hours should be allowed. One will already find an improvement over the EAM using just a single core, however to ensure a maximally optimized potential, one should run several instances of MEAMfit in parallel.
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