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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11373 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-29 15:22:21 +00:00
parent 13335a703f
commit 4845f423d9
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34
examples/reax/FC/in.FC
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# REAX potential for Nitroamines system
# .....
dimension 3
boundary p p p
units real
atom_style charge
read_data data.FC
pair_style reax/c NULL
pair_coeff * * ffield.reax.FC 1 6
neighbor 2. bin
neigh_modify every 10 delay 0 check no
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep 0.2
thermo_style custom step temp epair etotal press
thermo 5000
dump 4 all xyz 5000 dumpnpt.xyz
run 50000
unfix 1
fix 1 all nvt temp 100.0 100.0 100.0
thermo_style custom step temp epair etotal press
thermo 5000
timestep 0.2
#dump 5 all xyz 5000 dumpnvt.xyz
#dump 6 all custom 5000 dumpidtype.dat id type x y z
run 1000000