forked from lijiext/lammps
102 lines
3.1 KiB
Plaintext
102 lines
3.1 KiB
Plaintext
# this input can be used to generate the benchmark for in.gaussianIC2d_hex_uniform
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echo both
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units real
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atom_style atomic
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variable l equal 8
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variable g equal 2
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variable lg equal $l+$g
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variable w equal 2
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lattice fcc 5.405 origin 0.25 0.25 0.25
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boundary f f f
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# region to create atoms
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region bigCyl cylinder z 0. 0. ${lg} -$w $w
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region offsetPlane block -${lg} $g -${lg} ${lg} -$w $w
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region mdRegion intersect 2 bigCyl offsetPlane
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#create_box 1 mdRegion
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pair_style lj/cut 13.5
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read_data semicircle.init
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# region for internal atoms
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region mdInternalCyl cylinder z 0. 0. $l -$w $w
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region leftHalfPlane block INF 0. INF INF INF INF
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region mdInternal intersect 2 mdInternalCyl leftHalfPlane
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# region for coupling ghosts
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region rightHalfPlane block 0. INF INF INF INF INF
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region mdGhost union 2 rightHalfPlane mdInternal side out
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#create_atoms 1 region mdRegion
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#create_atoms 1 region mdInternal
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#create_atoms 2 region mdGhost
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#region outerGhost intersect 2 rightHalfPlane mdRegion
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#create_atoms 3 region outerGhost
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#pair_style lj/cut 13.5
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fix ZWALLS all wall/reflect zlo EDGE zhi EDGE
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#mass 1 39.95
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#pair_coeff 1 1 .238 3.405 13.5
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group internal region mdInternal
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group ghost region mdGhost
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#velocity internal create 40 102486 mom yes rot yes dist gaussian
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#write_restart semicircle_init.rst
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# ATC commands
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fix AtC internal atc thermal Ar_ttm.mat
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fix_modify AtC boundary ghost
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fix_modify AtC mesh read semicircle.mesh f f p
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fix_modify AtC mesh nodeset_to_elementset 2 hole min
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fix_modify AtC internal_quadrature off
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fix_modify AtC time_integration fractional_step
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# initial conditions
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fix_modify AtC fix temperature all 20.
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fix_modify AtC control thermal rescale 10
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fix_modify AtC control tolerance 1.e-14 # tolerance needed to produce consistent parallel and serial results
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# initial output
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#fix_modify AtC mesh output semicircle_mesh
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#fix_modify AtC output semicircle_init 100 text binary
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#dump D1 all atom 100 semicircle_init.dmp
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# run
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timestep 5.0
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thermo 100
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run 500
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# boundary conditions
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fix_modify AtC unfix temperature all
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fix_modify AtC fix temperature 1 20.
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fix_modify AtC control thermal flux
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fix_modify AtC control localized_lambda on
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# NOTE appears to be a problem with the temporal ramp function
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variable delta_t equal 1000*5.
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fix_modify AtC source temperature hole temporal_ramp 0. 0.0000000001 ${delta_t}
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# equilibrate filter
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fix_modify AtC filter type exponential
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fix_modify AtC filter scale 1000.
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fix_modify AtC filter on
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# equilibration output
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fix_modify AtC output semicircleFE 100 full_text #binary
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#undump D1
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#dump D1 all atom 100 semicircle_equil.dmp
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# run
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fix_modify AtC reset_time 0.
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reset_timestep 0
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thermo 100
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run 1000
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# heat source
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# NOTE second run omitted as it causes diffs in parallel execution after just one timestep, not sure why
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#fix_modify AtC source temperature hole 0.0000000001
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#fix_modify AtC output semicircleFE 1 full_text #binary
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#undump D1
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#dump D1 all atom 100 semicircle.dmp
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#run 1#000
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