75 lines
2.0 KiB
Plaintext
75 lines
2.0 KiB
Plaintext
#AtC Thermal Coupling
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echo both
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units real
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atom_style atomic
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boundary f p p
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# create domain
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#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
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pair_style lj/cut 13.5
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read_data uniform_heating_init.data
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lattice fcc 5.405 origin 0.25 0.25 0.25
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region mdRegion block -8 8 -3 3 -3 3
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region mdInternal block -6 6 -3 3 -3 3
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group internal region mdInternal
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc two_temperature Ar_ttm.mat
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# ID part keywords nx ny nz region
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fix_modify AtC fem create mesh 6 1 1 mdInternal f p p
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# specify atom types
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#fix_modify AtC transfer internal type internal
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# fix a temperature
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fix_modify AtC transfer initial temperature all 20.
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fix_modify AtC transfer fix temperature all 20.
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fix_modify AtC transfer initial electron_temperature all 20.
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fix_modify AtC transfer fix electron_temperature all 20.
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# turn on thermostat
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fix_modify AtC transfer thermal control rescale 10
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# output
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thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2]
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thermo 100
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log uniform_heating.log
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# make thermo output the correct temperature by removing ghost dof
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# variable xdof equal 3*count(ghost)
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# compute_modify thermo_temp extra ${xdof}
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# equilibrate MD field
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timestep 5
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run 400
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# change thermostat
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fix_modify AtC transfer output uniform_heatingFE 100 text
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fix_modify AtC transfer unfix temperature all
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fix_modify AtC transfer thermal control flux
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# fix boundary
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fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -12 12 -12 12
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fix_modify AtC transfer fix temperature lbc 20.
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fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -12 12 -12 12
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fix_modify AtC transfer fix temperature rbc 20.
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# add source
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fix_modify AtC transfer internal_quadrature on
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#fix_modify AtC transfer source temperature all 0.01
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fix_modify AtC transfer source temperature all 6.3363e-10
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# run with FE
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reset_timestep 0
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run 1000
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