46 lines
939 B
Plaintext
46 lines
939 B
Plaintext
# 3D copper block simulation
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boundary p p p
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units metal
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atom_style atomic
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# geometry
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read_data data.pos
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mass * 12.0107
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# EAM potential
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pair_style tersoff
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pair_coeff * * SiC.tersoff C
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neighbor 2. nsq
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neigh_modify every 1 delay 0 check yes
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#Langevin random seed
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variable dt equal 2e-3
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variable r equal 57085
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variable T equal 300
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variable dT equal "v_dt * 100"
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timestep ${dt}
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# initialize
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velocity all create $T 28459 rot yes dist gaussian mom yes
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reset_timestep 0
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# fixes
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fix 1 all langevin $T $T ${dT} 73504 zero yes
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fix 2 all nve
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fix 3 all phonon 10 50000 1000000 map.in Graphene nasr 50
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# output
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# 1 2 3 4 5 6 7
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thermo_style custom step temp pe ke press pxx pyy
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thermo 100
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restart 1000000 restart.one restart.two
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dump 1 all xyz 50000 dump.graphene.xyz
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# execution
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run 6000000
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write_restart Restart.final
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