Model Extended KIM ID =
=== Verification check vc-forces-numerical-derivative start (2019-07-20 00:57:04) ===
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!!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!!
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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.
Author: Ellad Tadmor
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Results for KIM Model : Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_000
Supported species : Au O
random seed = 13
perturbation amplitude = 0.250
number unit cells per side = 2
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Comparison of analytical forces obtained from the model, the force computed as a numerical derivative
of the energy, the difference between them, and the uncertainty in the numerical estimate of the force.
The computed equilibrium lattice constant for the crystal (a0) is given in the heading.
MONOATOMIC STRUCTURE -- Species = Au | a0 = 4.165285110473633 | (Configuration in file "config-Au.xyz")
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Part Spec Dir Force_model Force_numer |Force diff| uncertainty
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1 Au 1 -5.763461449381935e-01 -5.763461530823973e-01 8.14420e-09 1.49860e-07
2 -6.733544501927878e-01 -6.733544355107294e-01 1.46821e-08 4.33771e-07
3 -1.345210747649544e+00 -1.345210758902082e+00 1.12525e-08 4.55234e-07
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2 Au 1 -1.040111306432806e+00 -1.040111290442132e+00 1.59907e-08 2.67213e-07
2 1.702324034866871e+00 1.702324029855286e+00 5.01159e-09 6.18958e-08
3 4.714266586703737e-01 4.714266576354334e-01 1.03494e-09 9.95173e-09
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3 Au 1 5.664101108097574e-01 5.664096417287062e-01 4.69081e-07 4.11407e-07
2 5.112549626664979e-01 5.112549529527407e-01 9.71376e-09 1.43662e-07
3 1.561047138810827e+00 1.561047125192834e+00 1.36180e-08 8.64617e-08
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4 Au 1 8.448225959232017e-01 8.448225904586071e-01 5.46459e-09 2.24373e-08
2 8.746939242271109e-01 8.746939087108310e-01 1.55163e-08 2.36258e-07
3 1.022801911155971e+00 1.022801897541957e+00 1.36140e-08 1.57054e-07
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5 Au 1 9.692556701910842e-01 9.692556698952439e-01 2.95840e-10 2.45806e-08
2 -1.041736907907104e+00 -1.041736909061614e+00 1.15451e-09 9.12233e-09
3 -5.367376746192797e-02 -5.367375731543850e-02 1.01465e-08 1.59223e-07
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6 Au 1 3.742406738429471e-01 3.742406728311234e-01 1.01182e-09 1.03175e-08
2 1.490866814763155e+00 1.490866803347040e+00 1.14161e-08 3.80239e-08
3 -1.167711150037356e+00 -1.167711154605891e+00 4.56853e-09 2.31386e-07
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7 Au 1 1.240561756533383e+00 1.240561496470768e+00 2.60063e-07 2.68148e-06 *
2 -4.505712531782278e+00 -4.505712532908425e+00 1.12615e-09 9.27314e-09
3 -2.966904798796372e+00 -2.966904811234290e+00 1.24379e-08 8.84671e-08
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8 Au 1 -3.086291275601898e+00 -3.086291288068282e+00 1.24664e-08 7.72600e-08
2 -1.525208840851663e+00 -1.525208847552764e+00 6.70110e-09 2.96865e-08
3 -6.544879591884497e-01 -6.544879448759607e-01 1.43125e-08 1.44805e-06 *
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9 Au 1 2.222344412889411e-01 2.222344377016286e-01 3.58731e-09 6.70426e-08
2 -1.077715248645897e+00 -1.077715253679890e+00 5.03399e-09 8.05127e-08
3 -6.841327873699362e-01 -6.841327950931716e-01 7.72324e-09 2.83558e-07
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10 Au 1 -1.497140750719098e+00 -1.497140729961706e+00 2.07574e-08 4.64931e-07
2 1.007315847094034e+00 1.007315840597467e+00 6.49657e-09 2.22925e-08
3 -1.796140228031534e+00 -1.796140248384215e+00 2.03527e-08 5.01357e-07
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11 Au 1 -1.201979330114449e+00 -1.201979330452047e+00 3.37598e-10 5.91446e-08
2 -1.525545638352689e+00 -1.525545653517343e+00 1.51647e-08 2.02749e-07
3 1.202242704597017e+00 1.202242705329427e+00 7.32411e-10 5.36856e-08
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12 Au 1 3.266869840587958e-01 3.266870450200426e-01 6.09612e-08 1.07130e-06 *
2 8.605908243214103e-01 8.605908247258013e-01 4.04391e-10 7.62771e-09
3 5.637483687376292e-01 5.637483671306903e-01 1.60694e-09 1.26164e-08
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13 Au 1 -6.581274368424934e-02 -6.581273783466356e-02 5.84959e-09 2.04120e-07
2 -1.064471216928050e+00 -1.064471230735160e+00 1.38071e-08 7.72025e-08
3 -4.630216920940104e+00 -4.630216929897476e+00 8.95737e-09 5.99664e-08
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14 Au 1 -2.288830629842615e+00 -2.288830630985998e+00 1.14338e-09 3.89885e-07
2 -2.071142829891108e+00 -2.071142878440415e+00 4.85493e-08 2.98091e-07
3 2.474671091486488e+00 2.474671074872137e+00 1.66144e-08 2.13216e-07
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15 Au 1 4.341682954318796e+00 4.341682947668609e+00 6.65019e-09 1.81543e-07
2 -2.645475785368466e-01 -2.645475830346981e-01 4.49785e-09 5.94623e-08