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Added bond output

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6089 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2011-05-12 21:23:27 +00:00
parent 59d64bf2a4
commit 022748a56e
3 changed files with 9 additions and 6 deletions
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5
examples/reax/control.reax_c.tatb
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@ -11,11 +11,12 @@ thb_cutoff 0.001 ! cutoff value for three body interactions
q_err 1e-6 ! average per atom error norm allowed in GMRES convergence
geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
write_freq 0 ! write trajectory after so many steps
write_freq 25 ! write trajectory after so many steps
traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
traj_title TATB ! (no white spaces)
atom_info 0 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 0 ! 0: do not print bonds, 1: print bonds in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 0 ! 0: do not print angles, 1: print angles in the trajectory file

7
examples/reax/in.reax.tatb
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@ -8,8 +8,8 @@ read_data data.tatb
# N.B. to match reax/c, set hbnewflag = 1
# reax args: hbcut hbnewflag tripflag precision
#pair_style reax 10.0 1 1 1.0e-6
pair_style reax 10.0 0 1 1.0e-6
pair_style reax 10.0 1 1 1.0e-6
#pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
@ -39,7 +39,8 @@ thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_e
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
dump 1 all custom 25 dump.reax.tatb id type q x y z
dump_modify 1 format "%d %d %8.3f %g %g %g"
fix 2 all reax/bonds 25 bonds.reax.tatb

3
examples/reax/in.reaxc.tatb
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@ -38,7 +38,8 @@ thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_e
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
dump 1 all custom 25 dump.reax.tatb id type q x y z
dump_modify 1 format "%d %d %8.3f %g %g %g"
run 25