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EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002

Title
A single sentence description.
Standard Effective Medium Theory potential for face-centered cubic metals as implemented in ASE/Asap.
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
Effective Medium Theory (EMT) model based on the EMT implementation in
ASAP (https://wiki.fysik.dtu.dk/asap). This model uses the asap_emt_driver
model driver.

Effective Medium Theory is a many-body potential of the same class as Embedded
Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the
local density of atoms.

The functional form implemented here is that of Ref. 1. The principles behind
EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being
the most pedagogical). Be aware that the functional form and even some of the
principles have changed since refs 2 and 3. EMT can be considered the last
step of a series of approximations starting with Density Functional Theory,
see Ref 4.

This model implements the "official" parametrization as published in Ref. 1.

These files are based on Asap version 3.8.1 (SVN revision 1738).


REFERENCES:

[1] Jacobsen, K. W., Stoltze, P., & Nørskov, J.: "A semi-empirical effective
medium theory for metals and alloys". Surf. Sci. 366, 394–402 (1996).

[2] Jacobsen, K. W., Nørskov, J., & Puska, M.: "Interatomic interactions in
the effective-medium theory". Phys. Rev. B 35, 7423–7442 (1987).

[3] Jacobsen, K. W.: "Bonding in Metallic Systems: An Effective-Medium
Approach". Comments Cond. Mat. Phys. 14, 129-161 (1988).

[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & Nørskov, J.: "Ab initio
potential for solids". Phys. Rev. B 46, 3798–3809 (1992).


CHANGES:

Changes in 002:

* Bug fix: version 001 would crash with most tests/simulators due to an internal
consistency test failing.



* Bug fix: version 001 reported a slightly too short cutoff, leading to small
inaccuracies (probably only for Au).



* Bug fix: Memory leaks removed.



* Enhancement: version 002 now supports ghost atoms (parallel simulations, many
other tests).



* Enhancement: version 002 now supports all neighbor list types, although the
half lists give the best performance.


KNOWN ISSUES / BUGS:

* On-the-fly modifications of the parameters is not supported. It should be
implemented.

* More testing is needed.
Species
The supported atomic species.
Ag, Al, Au, Cu, Ni, Pb, Pt
Contributor schiotz
Maintainer schiotz
Author Jakob Schiøtz
Publication Year 2015
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Jacobsen KW, Stoltze P, Nørskov JK (1996) A semi-empirical effective medium theory for metals and alloys. Surface Science 366(2):394–402. doi:10.1016/0039-6028(96)00816-3

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_118428466217_002
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.
EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002
Citable Link https://openkim.org/cite/MO_118428466217_002
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver EMT_Asap__MD_128315414717_002
DriverEMT_Asap__MD_128315414717_002
KIM API Version1.6
Previous Version EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_001

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
F vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
P vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files

Visualizers (in-page)


BCC Lattice Constant

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Ag

Species: Al

Species: Au

Species: Cu

Species: Ni

Species: Pb



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_001
This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic
lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings
range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and
a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice
constant). The precise scaling and number of lattice spacings sampled between a_min and a_0
(a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and
samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
CohesiveEnergyVsLatticeConstant_bcc_Ag__TE_776768886429_001 view 18982
CohesiveEnergyVsLatticeConstant_bcc_Al__TE_320860761056_001 view 4153
CohesiveEnergyVsLatticeConstant_bcc_Au__TE_048019432807_001 view 4133
CohesiveEnergyVsLatticeConstant_bcc_Cu__TE_864632638496_001 view 4339
CohesiveEnergyVsLatticeConstant_bcc_Ni__TE_445944378547_001 view 24440
CohesiveEnergyVsLatticeConstant_bcc_Pd__TE_841872680848_001 view 2691
CohesiveEnergyVsLatticeConstant_bcc_Pt__TE_852024024775_001 view 27983
CohesiveEnergyVsLatticeConstant_diamond_Ag__TE_267703329770_001 view 4187
CohesiveEnergyVsLatticeConstant_diamond_Au__TE_464393613038_001 view 4289
CohesiveEnergyVsLatticeConstant_diamond_Cu__TE_596332570306_001 view 4187
CohesiveEnergyVsLatticeConstant_diamond_Ni__TE_406251948779_001 view 4153
CohesiveEnergyVsLatticeConstant_diamond_Pd__TE_609472286246_001 view 3001
CohesiveEnergyVsLatticeConstant_diamond_Pt__TE_607297691797_001 view 4323
CohesiveEnergyVsLatticeConstant_fcc_Ag__TE_295388173914_001 view 25328
CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_001 view 4408
CohesiveEnergyVsLatticeConstant_fcc_Au__TE_639842329907_001 view 4460
CohesiveEnergyVsLatticeConstant_fcc_Cu__TE_311348891940_001 view 26519
CohesiveEnergyVsLatticeConstant_fcc_Ni__TE_887529368698_001 view 4311
CohesiveEnergyVsLatticeConstant_fcc_Pt__TE_164136256057_001 view 4580
CohesiveEnergyVsLatticeConstant_sc_Ag__TE_229146981356_001 view 4358
CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_001 view 4698
CohesiveEnergyVsLatticeConstant_sc_Au__TE_217023185784_001 view 4255
CohesiveEnergyVsLatticeConstant_sc_Cu__TE_767437873249_001 view 4221
CohesiveEnergyVsLatticeConstant_sc_Ni__TE_883842739285_001 view 4289
CohesiveEnergyVsLatticeConstant_sc_Pt__TE_157772593014_001 view 4392
ElasticConstantsCubic__TD_011862047401_002
Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
ElasticConstantsCubic_bcc_Pd__TE_140814555761_002 view 2001
ElasticConstantsCubic_sc_Pd__TE_671746005240_002 view 33598
ElasticConstantsCubic__TD_011862047401_003
Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
ElasticConstantsCubic_bcc_Ag__TE_800990874257_003 view 1859
ElasticConstantsCubic_bcc_Al__TE_143620255826_003 view 1927
ElasticConstantsCubic_bcc_Au__TE_331337049300_003 view 1927
ElasticConstantsCubic_bcc_Cu__TE_091603841600_003 view 1962
ElasticConstantsCubic_bcc_Ni__TE_899101060802_003 view 1962
ElasticConstantsCubic_bcc_Pt__TE_044796406471_003 view 1755
ElasticConstantsCubic_fcc_Ag__TE_058380161986_003 view 1824
ElasticConstantsCubic_fcc_Al__TE_944469580177_003 view 1962
ElasticConstantsCubic_fcc_Au__TE_955259038482_003 view 2065
ElasticConstantsCubic_fcc_Cu__TE_188557531340_003 view 1927
ElasticConstantsCubic_fcc_Ni__TE_077792808740_003 view 1927
ElasticConstantsCubic_fcc_Pt__TE_304169980530_003 view 1927
ElasticConstantsCubic_sc_Ag__TE_042440763055_003 view 1962
ElasticConstantsCubic_sc_Al__TE_566227372929_003 view 1962
ElasticConstantsCubic_sc_Au__TE_292034176243_003 view 1859
ElasticConstantsCubic_sc_Cu__TE_319353354686_003 view 1893
ElasticConstantsCubic_sc_Ni__TE_667647618175_003 view 1721
ElasticConstantsCubic_sc_Pt__TE_076340850633_003 view 1824
ElasticConstantsFirstStrainGradient__TD_361847723785_000
The isothermal classical and first strain gradient elastic constants for a crystal at 0 K and zero stress.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
ElasticConstantsFirstStrainGradientNumerical_fcc_Al__TE_531821030293_000 view 586
ElasticConstantsFirstStrainGradientNumerical_fcc_Cu__TE_948689877911_000 view 552
ElasticConstantsHexagonal__TD_612503193866_002
Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
ElasticConstantsHexagonal_hcp_Ag__TE_568716778280_002 view 1543
ElasticConstantsHexagonal_hcp_Al__TE_064090254718_002 view 1256
ElasticConstantsHexagonal_hcp_Au__TE_173297003682_002 view 1364
ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_002 view 1507
ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_002 view 1292
ElasticConstantsHexagonal_hcp_Pt__TE_328579240125_002 view 1184
LatticeConstantCubicEnergy__TD_475411767977_002
Calculates lattice constant by minimizing energy function.

This version fixes the format problems in the species key and the unit of temperature and increases the number of repeats for PURE and OPBC neighbor lists.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
LatticeConstantCubicEnergy_bcc_Pd__TE_749274401775_002 view 862
LatticeConstantCubicEnergy_diamond_Pd__TE_433456892179_002 view 828
LatticeConstantCubicEnergy_fcc_Pd__TE_672364050449_002 view 3725
LatticeConstantCubicEnergy_sc_Pd__TE_259881166173_002 view 3484
LatticeConstantCubicEnergy__TD_475411767977_004
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
LatticeConstantCubicEnergy_bcc_Ag__TE_162589006162_004 view 1377
LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_004 view 1583
LatticeConstantCubicEnergy_bcc_Au__TE_725597583582_004 view 1655
LatticeConstantCubicEnergy_bcc_Cu__TE_873531926707_004 view 1411
LatticeConstantCubicEnergy_bcc_Ni__TE_942132986685_004 view 1511
LatticeConstantCubicEnergy_bcc_Pt__TE_456905666653_004 view 1136
LatticeConstantCubicEnergy_diamond_Ag__TE_188192567838_004 view 1136
LatticeConstantCubicEnergy_diamond_Au__TE_871491775328_004 view 1721
LatticeConstantCubicEnergy_diamond_Cu__TE_939141232476_004 view 1583
LatticeConstantCubicEnergy_diamond_Ni__TE_387234303809_004 view 1686
LatticeConstantCubicEnergy_diamond_Pt__TE_136530762051_004 view 1511
LatticeConstantCubicEnergy_fcc_Ag__TE_772075082810_004 view 1342
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_004 view 1446
LatticeConstantCubicEnergy_fcc_Au__TE_622115706816_004 view 13277
LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_004 view 12126
LatticeConstantCubicEnergy_fcc_Ni__TE_155729527943_004 view 13169
LatticeConstantCubicEnergy_fcc_Pt__TE_202249747456_004 view 13457
LatticeConstantCubicEnergy_sc_Ag__TE_222254896070_004 view 10938
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_004 view 11186
LatticeConstantCubicEnergy_sc_Au__TE_267331964638_004 view 9706
LatticeConstantCubicEnergy_sc_Cu__TE_904717264736_004 view 10635
LatticeConstantCubicEnergy_sc_Ni__TE_557502038638_004 view 11010
LatticeConstantCubicEnergy_sc_Pt__TE_671050090410_004 view 12234
LatticeConstantHexagonalEnergy__TD_942334626465_002
Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
LatticeConstantHexagonalEnergy_hcp_Pd__TE_814033190670_002 view 75165
LatticeConstantHexagonalEnergy__TD_942334626465_003
Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
LatticeConstantHexagonalEnergy_hcp_Ag__TE_760885515687_003 view 8238
LatticeConstantHexagonalEnergy_hcp_Al__TE_248740869817_003 view 8715
LatticeConstantHexagonalEnergy_hcp_Au__TE_582408679046_003 view 7183
LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_003 view 13413
LatticeConstantHexagonalEnergy_hcp_Ni__TE_708857439901_003 view 8545
LatticeConstantHexagonalEnergy_hcp_Pt__TE_646115617497_003 view 8170
PhononDispersionCurve__TD_530195868545_001
Calculates the phonon dispersion curve for fcc lattices and records the result as a curve.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
PhononDispersionCurve_fcc_Pd__TE_116936649983_001 view 1155617
PhononDispersionCurve__TD_530195868545_002
Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
PhononDispersionCurve_fcc_Ag__TE_916421991486_002 view 1253668
PhononDispersionCurve_fcc_Al__TE_363050395011_002 view 203052
PhononDispersionCurve_fcc_Au__TE_171727129373_002 view 175730
PhononDispersionCurve_fcc_Cu__TE_575177044018_002 view 1270556
PhononDispersionCurve_fcc_Ni__TE_948896757313_002 view 499573
PhononDispersionCurve_fcc_Pt__TE_751500878459_002 view 197301
SurfaceTest__TD_955413365818_001
Calculates the surface energy of several high symmetry surfaces and produces a broken bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python form, these two fits take the form:
def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):


import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
SurfaceTest_fcc_Pd__TE_297899487595_001 view 1422298
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
VacancyFormationEnergyRelaxationVolume_fcc_Ag__TE_637108138696_000 view 380308
VacancyFormationEnergyRelaxationVolume_fcc_Al__TE_472472909360_000 view 335811
VacancyFormationEnergyRelaxationVolume_fcc_Au__TE_498189415365_000 view 513915
VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000 view 414174
VacancyFormationEnergyRelaxationVolume_fcc_Ni__TE_904565390529_000 view 319803
VacancyFormationEnergyRelaxationVolume_fcc_Pt__TE_437812956174_000 view 424362
VacancyFormationMigration__TD_554849987965_000
Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
VacancyFormationMigration_fcc_Ag__TE_930419041081_000 view 178440
VacancyFormationMigration_fcc_Al__TE_209799619356_000 view 281978
VacancyFormationMigration_fcc_Au__TE_591056455495_000 view 251760
VacancyFormationMigration_fcc_Cu__TE_038488899376_000 view 198861
VacancyFormationMigration_fcc_Ni__TE_762881942024_000 view 278330
VacancyFormationMigration_fcc_Pt__TE_143190656999_000 view 318144


Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_001
Test Error Categories Link to Error page
CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_001 other view

Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_Cubic_Crystal__TD_410381120771_000

LatticeConstantCubicEnergy__TD_475411767977_004
Test Error Categories Link to Error page
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_004 other view

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

StackingFaultFccCrystal__TD_228501831190_000

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Test Error Categories Link to Error page
VacancyFormationEnergyRelaxationVolume_fcc_Pb__TE_350454522014_000 mismatch view

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
VacancyFormationMigration_fcc_Pb__TE_603722864659_000 mismatch view

binary_alloy_elastic_constant__TD_601231739727_000
Test Error Categories Link to Error page
binary_alloy_elastic_constant_L12_AlNi3__TE_292837747871_000 other view




Download Dependency

This Model requires a Model Driver. Archives for the Model Driver EMT_Asap__MD_128315414717_002 appear below.


EMT_Asap__MD_128315414717_002.txz Tar+XZ Linux and OS X archive
EMT_Asap__MD_128315414717_002.zip Zip Windows archive

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2016-08-23T23:35:52 karls
2016-08-23T23:33:33 karls