61 lines
1.5 KiB
Plaintext
61 lines
1.5 KiB
Plaintext
#AtC Thermal Coupling
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log eam_unistrain_mesh.log
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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 -18 18 -3 3 -3 3
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region feRegion block -18 18 -3 3 -3 3
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boundary f p p
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create_box 1 simRegion
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# create atoms
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region mdRegion block -17 17 -3 3 -3 3
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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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region mdInternal block -16 16 -3 3 -3 3
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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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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc hardy
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# fix_modify AtC atom_element_map eulerian 1
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fix_modify AtC transfer fields none
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fix_modify AtC transfer fields add density displacement stress energy
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fix_modify AtC transfer gradients add displacement
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fix_modify AtC neighbor_reset_frequency 1
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# ID part keywords nx ny nz region
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fix_modify AtC fem create mesh 9 1 1 feRegion f p p
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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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displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
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fix_modify AtC transfer output eam_unistrain_meshFE 1 text tensor_components
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fix_modify AtC transfer atomic_output eam_unistrain_meshMD 1
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run 1
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