diff --git a/examples/reax/control.reax_c.tatb b/examples/reax/control.reax_c.tatb index 13171ebe4a..38c8fce313 100644 --- a/examples/reax/control.reax_c.tatb +++ b/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 + diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reax.tatb index e2be3e6b8d..059cf6356f 100644 --- a/examples/reax/in.reax.tatb +++ b/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 diff --git a/examples/reax/in.reaxc.tatb b/examples/reax/in.reaxc.tatb index 0c959f30fe..478a068409 100644 --- a/examples/reax/in.reaxc.tatb +++ b/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