883b5ae3a7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2793 f3b2605a-c512-4ea7-a41b-209d697bcdaa
27 lines
469 B
Plaintext
27 lines
469 B
Plaintext
# REAX potential for TATB system
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# this run is equivalent to GRASP testtatb
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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 10.0 1.0e-6
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pair_coeff * * ffield.reax 1 2 3 4
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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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thermo 1
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thermo_style custom step temp evdwl ecoul pe ke etotal press
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timestep 0.0625
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dump 1 all atom 25 dump.reax.tatb
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dump_modify 1 scale no
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fix 2 all write/reax/bonds 25 bonds.reax.tatb
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run 25
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