62 lines
1.7 KiB
Plaintext
62 lines
1.7 KiB
Plaintext
units metal
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atom_style atomic
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boundary p p p
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variable latc equal 2.87
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lattice bcc ${latc}
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variable xmax equal 10.0
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variable xmin equal -10.0
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variable ymax equal 10.0
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variable ymin equal -10.0
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variable zmax equal 10.0
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variable zmin equal -10.0
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region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} &
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units lattice
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create_box 1 sim_box
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region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} &
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units lattice
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create_atoms 1 region atom_box
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mass 1 55.845
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pair_style eam/fs
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pair_coeff * * FeVoter-ChenRecheck.fs Fe
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neighbor 2.0 bin
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neigh_modify every 5 delay 0 check yes
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fix 1 all nve
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fix twotemp all ttm/grid 342785 1.2470e-5 0.087614 &
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0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0
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compute pe all pe/atom
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compute ke all ke/atom
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timestep 0.0001
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thermo 100
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thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
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thermo_modify format float "%20.16g"
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# dump output
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#compute 1 all property/grid 10 10 10 id ix iy iz
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#dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data
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#dump_modify 1 sort 1
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#compute 10 all property/grid 10 10 10 id xc yc zc
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#fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data
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#dump ave all grid 100 tmp.dump.ave &
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# c_10:grid:data[*] f_ave:grid:data
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#dump_modify ave sort id
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#dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data
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#dump_modify vtk sort id buffer no
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# run simulation
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run 1000
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