Verification check of forces via numerical differentiation (Richardson extrapolation technique) v004

Ellad B. Tadmor; Navaneeth Mohan

doi:10.25950/9728368b

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ForcesNumerDeriv__VC_710586816390_004

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Title A single sentence description.	Verification check of forces via numerical differentiation (Richardson extrapolation technique) v004
Description	Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files.
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	Ellad B. Tadmor Navaneeth Mohan
Published on KIM	2026
How to Cite	This Verification Check is archived in OpenKIM [1-3]. [1] Tadmor EB, Mohan N. Verification check of forces via numerical differentiation (Richardson extrapolation technique) v004. OpenKIM; 2026. doi:10.25950/9728368b [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_710586816390_004
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.	ForcesNumerDeriv__VC_710586816390_004
DOI	10.25950/9728368b https://doi.org/10.25950/9728368b https://commons.datacite.org/doi.org/10.25950/9728368b
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.	ase

Previous Version	ForcesNumerDeriv__VC_710586816390_003

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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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176
Sim_LAMMPS_Buckingham_Matsui_1994_MgCaAlSiO__SM_082977958669_000	A The letter grade A was assigned because the normalized error in the computation was 6.63351e-10 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	2118417

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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176
Sim_LAMMPS_Buckingham_Matsui_1994_MgCaAlSiO__SM_082977958669_000	A The letter grade A was assigned because the normalized error in the computation was 6.63351e-10 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	2118417

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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176

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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176

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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176
Sim_LAMMPS_Buckingham_Matsui_1994_MgCaAlSiO__SM_082977958669_000	A The letter grade A was assigned because the normalized error in the computation was 6.63351e-10 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	2118417

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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176

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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176
Sim_LAMMPS_Buckingham_Matsui_1994_MgCaAlSiO__SM_082977958669_000	A The letter grade A was assigned because the normalized error in the computation was 6.63351e-10 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	2118417

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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176
Sim_LAMMPS_Buckingham_Matsui_1994_MgCaAlSiO__SM_082977958669_000	A The letter grade A was assigned because the normalized error in the computation was 6.63351e-10 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	2118417

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)
Sim_LAMMPS_Buckingham_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000	A The letter grade A was assigned because the normalized error in the computation was 8.96762e-11 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	1421176

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