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echo both
units real
atom_style atomic
lattice fcc 5.405 origin 0.25 0.25 0.25
region mdRegion block -12 12 -3 3 -3 3
region mdInternal block -10 10 -3 3 -3 3
# create atoms
boundary f p p
create_box 1 mdRegion
create_atoms 1 region mdRegion
mass 1 39.95
pair_style lj/cut 13.5
pair_coeff 1 1 .238 3.405 13.5
# specify interal/ghost atoms
group internal region mdInternal
velocity internal create 40 87287 mom yes loop geom # <<< NOTE
neighbor 5. bin
neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc two_temperature Ar_ttm.mat
fix_modify AtC mesh read gaussianIC1d_hex.mesh
# fix a temperature
fix_modify AtC fix temperature all 20.0
fix_modify AtC initial temperature all 20.0
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
# turn on thermostat
fix_modify AtC extrinsic exchange off
fix_modify AtC control thermal rescale 10
# equilibrate MD field
timestep 5.0
thermo 10
#output
fix_modify AtC output gaussianIC1d_hexFE 10 text
# change thermostat
fix_modify AtC unfix temperature all
fix_modify AtC unfix electron_temperature all
fix_modify AtC control thermal flux
fix_modify AtC extrinsic exchange on
fix_modify AtC extrinsic electron_integration explicit 10
# run with FE
thermo_style custom step temp pe f_AtC[2] f_AtC[4]
reset_timestep 0
run 100 # 400
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