47 lines
1.1 KiB
Plaintext
47 lines
1.1 KiB
Plaintext
# initialisation
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units metal
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dimension 3
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boundary p p s
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atom_style full
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special_bonds lj 1 1 1
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neigh_modify every 5 delay 0 check yes
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newton on
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read_data data.film_mesocnt
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# force field
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bond_style mesocnt
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bond_coeff 1 C 10 10 10
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angle_style mesocnt
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angle_coeff 1 buckling C 10 10 10
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pair_style mesocnt 40 chain
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pair_coeff * * C_10_10.mesocnt 1
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# output
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compute epair all pe pair
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compute ebond all pe bond
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compute eangle all pe angle
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compute epair_atom all pe/atom pair
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compute ebond_atom all pe/atom bond
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compute eangle_atom all pe/atom angle
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fix angle_mesocnt_buckled all property/atom i_buckled ghost yes
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thermo_style custom step temp etotal ke pe c_ebond c_eangle c_epair
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thermo 10
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#dump custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
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# simulation setup
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velocity all create 600.0 2022 loop geom
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timestep 0.01
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fix nvt all nvt temp 300.0 300.0 1
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run 100
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