forked from lijiext/lammps
35 lines
959 B
Plaintext
35 lines
959 B
Plaintext
atom_style atomic
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units metal
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dimension 3
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boundary p p p
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read_data ./data.graphene
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mass 1 12.01 ##Carbon
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### Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010)
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pair_style tersoff
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pair_coeff * * C.opt.tersoff C(O)
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variable T equal 300
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variable V equal vol
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variable Lx equal xhi-xlo
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variable Ly equal yhi-ylo
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print "Lx = ${Lx} A"
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print "Ly = ${Ly} A"
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print "Volume simulation box = $V A^(3)"
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variable Volume equal v_Lx*v_Ly*3.35
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print "Volume = Lx*Ly*3.35A = ${Volume} A^(3)"
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velocity all create $T 345352 mom yes rot yes dist gaussian
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timestep 0.001 # 0.001 picosecond = 1 femtosecond
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thermo 1000
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thermo_style custom step temp pe etotal press pxx pyy pzz
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# --------------- i-PI interface -----------------
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fix 1 all ipi graphene 31415 unix # UNIX socket
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#fix 1 all ipi localhost 31415 # Internet socket
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run 5000000
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