67 lines
1.5 KiB
Plaintext
67 lines
1.5 KiB
Plaintext
#AtC Thermal Coupling
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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/ghost atoms
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group internal region mdInternal
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#group ghost subtract all internal
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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 hardy
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fix_modify AtC transfer fields none
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fix_modify AtC transfer fields add density
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fix_modify AtC transfer fields add energy
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fix_modify AtC transfer fields add stress
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fix_modify AtC neighbor_reset_frequency 100000
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# ID part keywords nx ny nz region
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fix_modify AtC fem create mesh 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 0.001
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reset_timestep 0
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run 1
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# stretch system
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displace_box all x scale 1.001 y scale 1.001 z scale 1.001
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fix_modify AtC transfer output eam_volume_stretchFE 1 text tensor_components
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# fix_modify AtC transfer atomic_output eam_volume_stretchMD 1 text
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run 1
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