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LammpsExample: cohesive energy and equilibrium lattice constant of fcc Argon
Description This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline
to compute the equilibrium lattice spacing and cohesive energy of fcc Argon using
Polak-Ribiere conjugate gradient minimization in LAMMPS and an initial guess at
the equilibrium lattice spacing supplied by the user through pipeline.stdin.tpl.

- The fractional positions of the basis atoms are now constrained during the minimization. This is
accomplished by using the 'fix setforce' command from LAMMPS to set the force on the basis atoms
to zero at every step of the minimization, so that the only quantity which is minimized over is the
lattice constant. While this won't make any difference as far as the results of the corresponding
example calculation performed in the LAMMPS tutorial, I have decided to include this change in order
to maintain consistency with the intent of the Property Definition being computed.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2015
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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Extended KIM ID
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Citable Link https://openkim.org/cite/TD_567444853524_003
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version1.9.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Shell
Previous Version LammpsExample__TD_567444853524_002

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