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Verification check of support for periodic boundary conditions v004
Description Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Ellad B. Tadmor
Maintainer I Nikiforov
Implementer Daniel S. Karls
I Nikiforov
Developer Ellad B. Tadmor
Published on KIM 2022
How to Cite

This Verification Check is archived in OpenKIM [1-3].

[1] Karls DS, Nikiforov I, Tadmor EB. Verification check of support for periodic boundary conditions v004. OpenKIM; 2022. doi:10.25950/8c95e599

[2] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[3] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
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Extended KIM ID
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DOI 10.25950/8c95e599
KIM Item TypeVerification Check
Properties as defined in kimspec.edn.
KIM API Version2.2
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% Python
Previous Version PeriodicitySupport__VC_895061507745_003

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