Package etomica.tests

Class TestLammpsLJ

java.lang.Object

etomica.simulation.Simulation

etomica.tests.TestLammpsLJ

public class TestLammpsLJ
extends Simulation

Simulation that attempts to replicate a LAMMPS benchmark. The input file is

 # 3d Lennard-Jones melt

 variable       x index 1
 variable       y index 1
 variable       z index 1

 variable       xx equal 20*$x
 variable       yy equal 20*$y
 variable       zz equal 20*$z

 units          lj
 atom_style     atomic

 lattice                fcc 0.8442
 region         box block 0 ${xx} 0 ${yy} 0 ${zz}
 create_box     1 box
 create_atoms   1 box
 mass           1 1.0

 velocity       all create 1.44 87287 loop geom

 pair_style     lj/cut 2.5
 pair_coeff     1 1 1.0 1.0 2.5

 neighbor       0.3 bin
 neigh_modify   delay 0 every 20 check no

 fix            1 all nve

 run            100
 

Field Summary

Fields

Modifier and Type	Field	Description
IntegratorVelocityVerlet	integrator

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
TestLammpsLJ()

Method Summary

Modifier and Type	Method	Description
static void	main(java.lang.String[] args)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from class etomica.simulation.Simulation

addBox, addSpecies, box, getBox, getBoxCount, getBoxes, getController, getEventManager, getIntegrator, getRandom, getRandomSeeds, getSpace, getSpecies, getSpeciesCount, getSpeciesList, makeBox, makeBox, makeUniqueElementSymbol, removeBox, setRandom, species

Field Detail

integrator

public IntegratorVelocityVerlet integrator

Constructor Detail

TestLammpsLJ

public TestLammpsLJ()

Method Detail

main

public static void main(java.lang.String[] args)