forked from lijiext/lammps
45 lines
1.1 KiB
Plaintext
45 lines
1.1 KiB
Plaintext
# REAX potential for TATB system
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# this run is equivalent to reax/in.reax.tatb,
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# if hbnewflag = 1 in in.reax.tatb
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units real
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atom_style charge
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read_data data.tatb
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pair_style reax/c control.reax_c.tatb
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pair_coeff * * ffield.reax 1 2 3 4
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compute reax all pair reax/c
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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 delay 0 every 5 check no
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
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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 0.0625
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dump 1 all custom 100 dump.reax.tatb id type q x y z
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run 25
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