Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_ADP_TseplyaevStarikova_2016_UN__SM_474015477315_000

Title
A single sentence description.
LAMMPS ADP potential for the U-N system developed by Tseplyaev and Starikova (2016) v000
Description Designed for a study of pressure-induced phase transitions in uranium mononitride
Species
The supported atomic species.
N, U
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/U.html#U-N)
Contributor ronmiller
Maintainer ronmiller
Author Ronald E. Miller
Publication Year 2019
Item Citation

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Tseplyaev VI, Starikov SV. The atomistic simulation of pressure-induced phase transition in uranium mononitride. Journal of Nuclear Materials [Internet]. 2016Nov;480:7–14. Available from: https://doi.org/10.1016/j.jnucmat.2016.07.048 doi:10.1016/j.jnucmat.2016.07.048

[2] Miller RE. LAMMPS ADP potential for the U-N system developed by Tseplyaev and Starikova (2016) v000. OpenKIM; 2019. doi:10.25950/44cb2b9d

[3] 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

[4] 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.
Short KIM ID
The unique KIM identifier code.
SM_474015477315_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.
Sim_LAMMPS_ADP_TseplyaevStarikova_2016_UN__SM_474015477315_000
DOI 10.25950/44cb2b9d
https://doi.org/10.25950/44cb2b9d
https://search.datacite.org/works/10.25950/44cb2b9d
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type adp
Simulator Potential adp

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
B 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
P 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
N/A 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.

Species: U
Species: N


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.

Species: N
Species: U


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.

Species: U
Species: N


FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) 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.

Species: N
Species: U


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.

Species: N
Species: U


FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) 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)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) 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)

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.

Species: U
Species: N


Cubic Crystal Basic Properties Table

Species: N

Species: U



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
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_N__TE_898324402903_003 view 1951
CohesiveEnergyVsLatticeConstant_bcc_U__TE_998476834779_003 view 2175
CohesiveEnergyVsLatticeConstant_diamond_N__TE_456700639184_003 view 2303
CohesiveEnergyVsLatticeConstant_diamond_U__TE_505996160352_003 view 1983
CohesiveEnergyVsLatticeConstant_fcc_N__TE_545694115193_003 view 2143
CohesiveEnergyVsLatticeConstant_fcc_U__TE_628749366382_003 view 1983
CohesiveEnergyVsLatticeConstant_sc_N__TE_283273116367_003 view 2207
CohesiveEnergyVsLatticeConstant_sc_U__TE_683111778142_003 view 2015
ElasticConstantsCubic__TD_011862047401_006
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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_N__TE_793923119557_006 view 9405
ElasticConstantsCubic_bcc_U__TE_451439446123_006 view 2911
ElasticConstantsCubic_diamond_N__TE_553201632714_001 view 37971
ElasticConstantsCubic_diamond_U__TE_683577380968_001 view 7038
ElasticConstantsCubic_fcc_N__TE_320719669104_006 view 8637
ElasticConstantsCubic_fcc_U__TE_287932658059_006 view 7166
ElasticConstantsCubic_sc_N__TE_205493877097_006 view 9373
ElasticConstantsCubic_sc_U__TE_973748503699_006 view 5918
ElasticConstantsHexagonal__TD_612503193866_004
Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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_N__TE_854418572853_004 view 2865
ElasticConstantsHexagonal_hcp_U__TE_105927817157_004 view 2165
LatticeConstantCubicEnergy__TD_475411767977_007
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_N__TE_613577614022_007 view 5374
LatticeConstantCubicEnergy_bcc_U__TE_515182416719_007 view 6878
LatticeConstantCubicEnergy_diamond_N__TE_248372489650_007 view 8061
LatticeConstantCubicEnergy_diamond_U__TE_886743562098_007 view 8893
LatticeConstantCubicEnergy_fcc_N__TE_022839468009_007 view 10141
LatticeConstantCubicEnergy_fcc_U__TE_360968295070_007 view 6654
LatticeConstantCubicEnergy_sc_N__TE_268219140650_007 view 6718
LatticeConstantCubicEnergy_sc_U__TE_607611816448_007 view 6046
LatticeConstantHexagonalEnergy__TD_942334626465_005
Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
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_N__TE_155716044292_005 view 43583
LatticeConstantHexagonalEnergy_hcp_U__TE_759855231723_005 view 35211


Errors

No Driver
Verification Check Error Categories Link to Error page
UnitConversion__VC_128739598203_000 mismatch view



Wiki

Wiki is ready to accept new content.

Login to edit Wiki content