forked from lijiext/lammps
99 lines
3.2 KiB
Plaintext
99 lines
3.2 KiB
Plaintext
# needs description
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#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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# 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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lattice fcc 5.2582305 origin 0.25 0.25 0.25
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# create atoms
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region simRegion block -12 12 -3 3 -3 3
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region atomRegion block -9 9 -3 3 -3 3
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region mdRegion block -8 8 -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 1 region mdRegion
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mass 1 39.95
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# specify interal/ghost atoms
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region mdInternal block -6 6 -3 3 -3 3
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region leftghost block -8 -6 -3 3 -3 3
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region rightghost block 6 8 -3 3 -3 3
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group internal region mdInternal
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group Lghost region leftghost
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group Rghost region rightghost
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group ghosts union Lghost Rghost
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# velocities have Vcm = 0
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#velocity internal create 40. 87287 mom yes loop geom
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pair_style lj/cut 13.
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#pair_coeff 1 1 0.010323166 3.405 13.
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pair_coeff 1 1 .2381 3.405 13.
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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# define layer
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc elastic Ar_elastic.mat
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#fix_modify AtC boundary Lghost
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#fix_modify AtC boundary Rghost
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fix_modify AtC boundary ghosts
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 12 1 1 simRegion f p p
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fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward
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# initial conditions
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fix_modify AtC initial displacement x all 0.0
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fix_modify AtC initial displacement y all 0.0
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fix_modify AtC initial displacement z all 0.0
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fix_modify AtC initial velocity x all 0.0
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fix_modify AtC initial velocity y all 0.0
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fix_modify AtC initial velocity z all 0.0
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# set node sets and bcs
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# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
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fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
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fix_modify AtC fix velocity x rbc 0.00000004
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#fix_modify AtC fix velocity x rbc 0.
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#fix_modify AtC fix displacement x rbc 0.
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fix_modify AtC fix displacement x lbc 0.
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fix_modify AtC fix velocity x lbc 0.
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#fix_modify AtC output follow_ex.fe 50
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fix_modify AtC internal_quadrature off
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#fix_modify AtC control lumped_lambda_solve on
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#fix_modify AtC momentum control glc_velocity
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#fix_modify AtC momentum control flux faceset obndy
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fix_modify AtC control momentum flux interpolate
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#fix_modify AtC filter scale 1000.0
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# run to extension
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compute myTemp internal temp
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compute atomStress internal stress/atom NULL
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compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3]
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variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol)
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thermo_style custom step c_myTemp v_myPres pe
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fix_modify AtC output bar1d_fluxFE 10 text
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timestep 5
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thermo 100
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run 1000
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# change nodes to fixed
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fix_modify AtC fix velocity x rbc 0.
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fix_modify AtC fix displacement x rbc 0.0002
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fix_modify AtC output bar1d_fluxFE 500 text
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# run to equilibrium
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timestep 5
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thermo 100
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run 10000
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