61 lines
1.7 KiB
Plaintext
61 lines
1.7 KiB
Plaintext
# run019 <016/tolammps.py -> input.lammps
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# T=0.3 harmonic
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# Np=900
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# f=6
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# dens = 0.80
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# rigid wall: none
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log quartic_bonds.log
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echo both
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units lj
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lattice sc 1.0
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boundary p p p
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neighbor 1.0 bin
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neigh_modify every 5 delay 0 check yes
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atom_style full
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bond_style harmonic
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#angle_style harmonic
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pair_style lj/cut 2.5
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pair_modify table 0
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special_bonds lj 0.0 1.0 1.0
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read_data quartic_bonds.data
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special_bonds lj 0.0 1.0 1.0
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bond_coeff 1 100.0 1.0
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pair_coeff * * 1.0 1.0 2.5
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timestep 0.005
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fix NPT all npt temp 1.0 1.0 1.0 iso 0.1 0.1 10.0
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thermo_style custom step temp etotal evdwl ebond pxx pyy pzz lz
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thermo_modify flush yes
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thermo 100
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########################################################################
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variable l equal xhi
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region MESH block -$l $l -$l $l -$l $l
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group MESH region MESH
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# ID group atc PhysicsType ParameterFile
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fix ATC MESH atc field
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fix_modify ATC atom_element_map eulerian 100
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fix_modify ATC fields add mass_density energy stress
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## ID part keywords nx ny nz region
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fix_modify ATC mesh create 4 4 1 MESH p p p
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fix_modify ATC bond_interactions on
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fix_modify ATC pair_interactions on
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fix_modify ATC output nodeset all average energy
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fix_modify ATC output nodeset all average stress
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fix_modify ATC output quartic_bondsFE 100 full_text binary tensor_components
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#########################################################################
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reset_timestep 0
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dump d1 all custom 10000 config.dmp id type mol x y z ix iy iz
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run 400
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