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lammps/examples/USER/atc/hardy/in.eam_unistrain_cell
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in.eam_unistrain_cell
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#AtC Thermal Coupling
log eam_unistrain_cell.log
units metal
atom_style atomic
# create domain
lattice fcc 3.615 origin 0.25 0.25 0.25
#lattice fcc 3.615 origin 0.117 0.117 0.117
#lattice fcc 3.615 origin 0.12 0.12 0.12
region simRegion block -18 18 -3 3 -3 3
region feRegion block -18 18 -3 3 -3 3
boundary f p p
create_box 1 simRegion
# create atoms
region mdRegion block -17 17 -3 3 -3 3
create_atoms 1 region mdRegion
mass 1 63.550
# specify interal/ghost atoms
region mdInternal block -16 16 -3 3 -3 3
group internal region mdInternal
#group ghost subtract all internal
# specify inter-atomic potential
pair_style eam
pair_coeff * * ../../../../potentials/Cu_u3.eam
# specify neighbor/re-neighboring parameters
neighbor 0.3 bin
neigh_modify every 10 delay 0 check no
# setup thermal output
thermo 10
thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix AtC internal atc hardy
fix_modify AtC transfer kernel cell 7.23 7.23 7.23
# fix_modify AtC transfer kernel cell 14.46 10.845 10.845
# fix_modify AtC atom_element_map eulerian 1
fix_modify AtC transfer fields none
fix_modify AtC transfer fields add density displacement stress energy
fix_modify AtC transfer gradients add displacement
fix_modify AtC neighbor_reset_frequency 1
# fix_modify AtC transfer on_the_fly kernel on
# fix_modify AtC transfer on_the_fly bond on
# ID part keywords nx ny nz region
fix_modify AtC fem create mesh 9 1 1 feRegion f p p
# equilibrate MD field
timestep 0.001
reset_timestep 0
run 1
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
fix_modify AtC transfer output eam_unistrain_cellFE 1 text tensor_components
fix_modify AtC transfer atomic_output eam_unistrain_cellMD 1
run 1
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