48 lines
987 B
Plaintext
48 lines
987 B
Plaintext
# 2D slice of 3D simple cubic lattice simulation
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dimension 2
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boundary p f p
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units lj
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atom_style bond
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atom_modify sort 0 1.
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bond_style harmonic
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pair_style none
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comm_modify cutoff 2.0
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# geometry
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read_data data.pos
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#
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neighbor 1.0 nsq
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neigh_modify delay 0 check no
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#Langevin random seed
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variable r equal 571101
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#Langevin Temperature
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variable t equal 0.005
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# Langevin Damping variable
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variable d equal 0.5
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# Create velocities and equilibrate
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compute MyTemp all temp/partial 1 0 0
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velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp
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velocity all set NULL 0.0 0.0 units box
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#
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fix 1 all langevin $t $t $d $r
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fix_modify 1 temp MyTemp
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fix 2 all setforce NULL 0. 0.
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fix 3 all nve
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fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1
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fix_modify 4 temp MyTemp
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# 1 2 3 4
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thermo_style custom step temp pe etotal
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thermo_modify temp MyTemp
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thermo 100
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#
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run 2000000
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