forked from lijiext/lammps
66 lines
1.1 KiB
Plaintext
66 lines
1.1 KiB
Plaintext
units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.water
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal press
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# dynamics
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thermo 10
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run 10
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# Clear up previus calculation
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clear
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# simple CH4 molecule with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.ch4
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal press
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# dynamics
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thermo 10
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run 10
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