Added bond output

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6089 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/reax/control.reax_c.tatb

@@ -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 
+

examples/reax/in.reax.tatb

@@ -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
 

examples/reax/in.reaxc.tatb

@@ -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