forked from lijiext/lammps
50 lines
1.3 KiB
Plaintext
50 lines
1.3 KiB
Plaintext
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# test of NB3B pair style with pair hybrid and KSpace solver
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units real
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atom_style full
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bond_style morse
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angle_style none
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dihedral_style none
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improper_style none
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read_data data.nb3b
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pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0
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pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H
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pair_modify mix arithmetic
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pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869
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pair_coeff 1 2 lj/cut/coul/long 0.000374621 4.214922978
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pair_coeff 1 3 lj/cut/coul/long 0 2.632162934
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pair_coeff 2 2 lj/cut/coul/long 0.155416412 3.165520088
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pair_coeff 2 3 lj/cut/coul/long 0 1.582760044
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pair_coeff 3 3 lj/cut/coul/long 0 0
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kspace_style ewald/disp 0.0001
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neighbor 2.0 bin
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neigh_modify delay 5
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special_bonds lj/coul 0.0 0.0 1.0
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thermo_style custom step etotal ke temp pe ebond eangle edihed eimp &
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evdwl ecoul elong press lx ly lz xy xz yz vol
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timestep 1.0
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run_style respa 2 2 pair 1 kspace 2
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thermo 50
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### Minimize forces in structure ###
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minimize 1.0e-06 1.0e-08 1000 10000
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### Run NVE to equilibrate velocities ###
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velocity all create 298.0 4928459 mom yes rot yes dist gaussian
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fix 1 all nve
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fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0
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run 100
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