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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11405 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-30 22:03:01 +00:00
parent f250a722a0
commit 80ba6c1f63
1 changed files with 12 additions and 11 deletions
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23
examples/reax/FC/in.FC
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@ -2,7 +2,7 @@
# .....
dimension 3
boundary p p p
boundary p p p
units real
atom_style charge
@ -14,21 +14,22 @@ 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
# should equilibrate much longer in practice
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
timestep 0.2
thermo_style custom step temp epair etotal press
thermo 1
dump 4 all xyz 5000 dumpnpt.xyz
run 10
unfix 1
fix 1 all nvt temp 100.0 100.0 100.0
thermo_style custom step temp epair etotal press
thermo 5000
fix 1 all nvt temp 100.0 100.0 100.0
thermo_style custom step temp epair etotal press
timestep 0.2
#dump 5 all xyz 5000 dumpnvt.xyz
#dump 6 all custom 5000 dumpidtype.dat id type x y z
run 1000000
run 10