4e0a249e27
This example showcases the use of different 'special_bonds' settings for different pair styles, so quip gets all the bonded neighbours but lj can exclude them if it needs to. The results have been checked against a pure quip implementation of the potential; the expected lammps output is included. DISCLAIMER: This example mixes parameters for methane and silane and is NOT intended to be a realistic representation of either system.
39 lines
1012 B
Plaintext
39 lines
1012 B
Plaintext
units metal
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atom_style full
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boundary p p p
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processors 1 1 1
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timestep 0.0001 # 0.1 fs
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read_data methane-box-8.data
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pair_style hybrid/overlay lj/cut 8.0 quip
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special_bonds lj/coul 0.999999999 0.999999999 0.999999999 # for quip
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# Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996))
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pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT
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pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC
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pair_coeff 1 2 lj/cut 0.0019295487 2.95
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pair_modify shift no
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pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0
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# Intramolecular
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# Tell QUIP to pretend this is silane (which is covered by the parameter file)
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pair_coeff * * quip ip.parms.SW.xml "IP SW" 14 1
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bond_style none
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angle_style none
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fix 1 all nve
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# Include diagnostics that allow us to compare to a pure QUIP run
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compute equip all pair quip
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compute evdw all pair lj/cut
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compute vir all pressure NULL virial
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thermo_style custom step epair ke etotal temp press c_vir c_evdw c_equip
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thermo 1
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dump 1 all custom 1 dump.molecular id type x y z fx fy fz
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dump_modify 1 sort id
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run 10
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