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LatticeConstant2DHexagonalEnergy_Graphene__TE_638394465817_000

Title
A single sentence description.
Cohesive energy and equilibrium lattice constant of graphene
Description This Test uses LAMMPS to compute the cohesive energy and lattice constant
of graphene using conjugate gradient minimization with an initial guess of 2.5 Angstroms
for the equilibrium lattice constant.
Species
The supported atomic species.
C
Contributor ilia
Maintainer ilia
Author Ilia Nikiforov
Publication Year 2015
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_638394465817_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.
LatticeConstant2DHexagonalEnergy_Graphene__TE_638394465817_000
Citable Link https://openkim.org/cite/TE_638394465817_000
KIM Item TypeTest
DriverLatticeConstant2DHexagonalEnergy__TD_034540307932_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.9.0
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
LatticeConstant2DHexagonalEnergy Graphene TE_638394465817_000


Models

Tersoff_LAMMPS__MD_077075034781_002
Model 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)
Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_001 view 108
Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 view 108
Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 view 108
Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 view 72
Tersoff_LAMMPS_Tersoff_PRL61_1988_C__MO_579868029681_001 view 144


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

No Driver
Model Error Categories Link to Error page
model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 other view


Download Dependency

This Test requires a Test Driver. Archives for the Test Driver LatticeConstant2DHexagonalEnergy__TD_034540307932_000 appear below.


LatticeConstant2DHexagonalEnergy__TD_034540307932_000.txz Tar+XZ Linux and OS X archive
LatticeConstant2DHexagonalEnergy__TD_034540307932_000.zip Zip Windows archive

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