666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
47 lines
1.4 KiB
Plaintext
47 lines
1.4 KiB
Plaintext
# This test calculates Hardy fields for a system subjected
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# to a volumetric stretch.
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echo both
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units metal
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atom_style atomic
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# create domain
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lattice fcc 3.615 origin 0.25 0.25 0.25
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region simRegion block -3 3 -3 3 -3 3
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region feRegion block -3 3 -3 3 -3 3
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region mdRegion block -3 3 -3 3 -3 3
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region mdInternal block -3 3 -3 3 -3 3
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boundary p p p
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create_box 1 simRegion
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# create atoms
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create_atoms 1 region mdRegion
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mass 1 63.550
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# specify interal atoms
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group internal region mdInternal
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# specify inter-atomic potential
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pair_style eam
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pair_coeff * * ../../../../potentials/Cu_u3.eam
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# specify neighbor/re-neighboring parameters
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neighbor 0.3 bin
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neigh_modify every 10 delay 0 check no
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# setup thermal output
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thermo 10
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thermo_style custom step pe ke press lx ly lz
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# time integrator
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# fix NVE all nve
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc field
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fix_modify AtC fields none
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fix_modify AtC fields add mass_density
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fix_modify AtC fields add internal_energy
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fix_modify AtC fields add stress
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 2 2 2 feRegion p p p
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log eam_volume_stretch.log
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# equilibrate MD field
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timestep 0.0 # 0.001
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reset_timestep 0
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run 1
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# stretch system
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change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap
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fix_modify AtC output eam_volume_stretchFE 1 text tensor_components
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run 1
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