Verification check of negative forces by computing gradient of particle energy with respect to neighbor-particle distances v000

Navaneeth Mohan

doi:10.25950/9f569a3b

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ProcessDeDr__VC_607859575517_000

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Title A single sentence description.	Verification check of negative forces by computing gradient of particle energy with respect to neighbor-particle distances v000
Description	The first-derivative of a particle's energies (Ei) with respect to neighbor distances (rij) are summed over all neighbor particles (j) and compared to the total forces acting on the central particle (i) for a randomly distorted non-periodic structure based off the working face-centered cubic (fcc) configuration. A single configuration is tested for all supported species containing a random distribution of all species. The configuration used for testing is provided as an auxiliary file
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Navaneeth Mohan
Maintainer	Navaneeth Mohan
Developer	Navaneeth Mohan
Published on KIM	2026
How to Cite	There is a newer version of this item. See ProcessDeDr__VC_607859575517_001 This Verification Check is archived in OpenKIM [1-3]. [1] Verification check of negative forces by computing gradient of particle energy with respect to neighbor-particle distances v000. OpenKIM; 2026. doi:10.25950/9f569a3b [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
Funding	Not available

Short KIM ID The unique KIM identifier code.	VC_607859575517_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	ProcessDeDr__VC_607859575517_000
DOI	10.25950/9f569a3b https://doi.org/10.25950/9f569a3b https://commons.datacite.org/doi.org/10.25950/9f569a3b
KIM Item Type	Verification Check
Properties Properties as defined in kimspec.edn.	tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check
KIM API Version	2.4
Simulator Name The name of the simulator as defined in kimspec.edn.	none
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one.	100.00% Python

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Model	Grade	Full Results	Link to Verification Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
EAM_Dynamo_FarkasMutasaVailhe_1995_NiAl__MO_956228243616_000	N/A Unable to perform verification check due to an error.	Results	view	16575

Model	Grade	Full Results	Link to Verification Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
DUNN_WenTadmor_2019v1_C__MO_584345505904_001	A The letter grade A was assigned because the normalized error in the computation was 3.97713e-15 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	Results	view	635975
DUNN_WenTadmor_2019v2_C__MO_956135237832_001	A The letter grade A was assigned because the normalized error in the computation was 2.92991e-15 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	Results	view	814234
DUNN_WenTadmor_2019v3_C__MO_714772088128_001	A The letter grade A was assigned because the normalized error in the computation was 2.81062e-15 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	Results	view	950220

Model	Grade	Full Results	Link to Verification Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
EAM_Dynamo_FarkasMutasaVailhe_1995_NiAl__MO_956228243616_000	N/A Unable to perform verification check due to an error.	Results	view	16575

Model	Grade	Full Results	Link to Verification Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
DUNN_Gupta_2026N1_Si__MO_246333365926_000	A The letter grade A was assigned because the normalized error in the computation was 4.36749e-15 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	Results	view	120426
DUNN_Gupta_2026N2_Si__MO_433917300633_000	A The letter grade A was assigned because the normalized error in the computation was 1.09345e-14 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	Results	view	180960
DUNN_Gupta_2026N3_Si__MO_798099350634_000	A The letter grade A was assigned because the normalized error in the computation was 5.16089e-15 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	Results	view	175740

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ProcessDeDr__VC_607859575517_000

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