forked from lijiext/lammps
46 lines
1.0 KiB
Plaintext
46 lines
1.0 KiB
Plaintext
# REAX potential for RDX system
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# this run is equivalent to GRASP testreax
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units real
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atom_style charge
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read_data data.rdx
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# reax args: hbcut hbnewflag tripflag precision
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pair_style reax 10.0 0 1 1.0e-6
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pair_coeff * * ffield.reax 1 2 3 4
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compute reax all pair reax
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variable eb equal c_reax[1]
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variable ea equal c_reax[2]
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variable elp equal c_reax[3]
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variable emol equal c_reax[4]
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variable ev equal c_reax[5]
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variable epen equal c_reax[6]
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variable ecoa equal c_reax[7]
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variable ehb equal c_reax[8]
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variable et equal c_reax[9]
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variable eco equal c_reax[10]
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variable ew equal c_reax[11]
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variable ep equal c_reax[12]
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variable efi equal c_reax[13]
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variable eqeq equal c_reax[14]
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neighbor 2.5 bin
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neigh_modify every 10 delay 0 check no
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fix 1 all nve
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thermo 1
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thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
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timestep 1.0
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#dump 1 all atom 10 dump.reax.rdx
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dump 1 all custom 1 dump.reax.rdx id type q xs ys zs
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reset_timestep 1000
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run 100
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