45 lines
1.2 KiB
Plaintext
45 lines
1.2 KiB
Plaintext
units metal
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atom_style full
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processors * * 1
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boundary p p f
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read_data ./3Lgold_1Lgr_atop_sliding.data
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# global group definition
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group gold type 1
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group gra type 2
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# Define mass
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mass * 12.0107 # mass of carbon atom , uint: a.u.=1.66X10^(-27)kg
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mass 1 196.96657 # mass of gold atom , uint: a.u.=1.66X10^(-27)kg
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# Define potentials
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pair_style hybrid/overlay eam rebo saip/metal 16.0
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pair_coeff 1 1 eam ./Au_u3.eam
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pair_coeff * * rebo ./CH.rebo NULL C
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pair_coeff * * saip/metal ./CHAu.ILP Au C
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# compute energy
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compute 0 all pair rebo
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compute 1 all pair eam
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compute 2 all pair saip/metal
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variable REBO equal c_0
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variable EAM equal c_1
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variable ILP equal c_2
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thermo_style custom step etotal pe ke v_REBO v_ILP temp
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thermo 100
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thermo_modify lost error
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# Creat initial velocity
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velocity all set 0.0 0.0 0.0
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velocity gra create 300.0 4928459 mom yes rot yes dist gaussian
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velocity gold create 300.0 4928459 mom yes rot yes dist gaussian
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# Integration
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fix intsub gold nve
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fix intrib gra nve
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timestep 1e-3
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run 1000
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