Jump to: Models | Files | Wiki

LammpsExample__TE_565333229701_004

Title
A single sentence description.
LammpsExample: cohesive energy and equilibrium lattice constant of fcc argon
Description This example Test illustrates the use of LAMMPS to compute the cohesive energy of fcc argon using conjugate gradient minimization with an initial guess of 5.3 Angstroms for the equilibrium lattice constant. The fractional coordinates of the atoms are held fixed during the minimization.
Species
The supported atomic species.
Ar
Contributor karls
Maintainer karls
Author Daniel Karls
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_565333229701_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.
LammpsExample__TE_565333229701_004
Citable Link https://openkim.org/cite/TE_565333229701_004
KIM Item TypeTest
DriverLammpsExample__TD_567444853524_004
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
Previous Version LammpsExample__TE_565333229701_003
LammpsExample TE_565333229701_004


Models

LennardJones612__MD_414112407348_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)
LennardJones612_UniversalShifted__MO_959249795837_002 view 251
Pair_LJ_Smooth__MD_716364606252_000
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)
Pair_LJ_Smooth_Bernardes_Ar__MO_764178710049_000 view 72
Pair_Lennard_Jones_Shifted__MD_498634107543_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)
Pair_Lennard_Jones_Shifted_Bernardes_HighCutoff_Ar__MO_242741380554_002 view 251
Pair_Lennard_Jones_Shifted_Bernardes_LowCutoff_Ar__MO_720819638419_002 view 144
Pair_Lennard_Jones_Shifted_Bernardes_MedCutoff_Ar__MO_126566794224_002 view 144
Pair_Lennard_Jones_Truncated__MD_132729421025_000
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)
Pair_Lennard_Jones_Truncated_Nguyen_Ar__MO_398194508715_000 view 179
Pair_Morse_Shifted__MD_552566534109_001
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)
Pair_Morse_Shifted_Jelinek_Ar__MO_831902330215_001 view 108
Pair_Morse_Sigmoid__MD_199191711608_000
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)
Pair_Morse_Sigmoid_Jelinek_Ar__MO_071460865933_000 view 179
Pair_Morse_Smoothed__MD_093895395358_001
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)
Pair_Morse_Smoothed90_Jelinek_Ar__MO_908645784389_000 view 72



Download Dependency

This Test requires a Test Driver. Archives for the Test Driver LammpsExample__TD_567444853524_004 appear below.


LammpsExample__TD_567444853524_004.txz Tar+XZ Linux and OS X archive
LammpsExample__TD_567444853524_004.zip Zip Windows archive

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content