From 4fa9d24d7e8c3cbdd4caf105daef865b3520228a Mon Sep 17 00:00:00 2001 From: athomps Date: Thu, 12 May 2011 21:31:44 +0000 Subject: [PATCH] Removed unneeded changes to input scripts git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6090 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/in.reax.tatb | 7 +++---- examples/reax/in.reaxc.tatb | 3 +-- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reax.tatb index 059cf6356f..e2be3e6b8d 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 @@ -39,8 +39,7 @@ 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 25 dump.reax.tatb id type q x y z -dump_modify 1 format "%d %d %8.3f %g %g %g" +dump 1 all custom 100 dump.reax.tatb id type q x y z fix 2 all reax/bonds 25 bonds.reax.tatb diff --git a/examples/reax/in.reaxc.tatb b/examples/reax/in.reaxc.tatb index 478a068409..0c959f30fe 100644 --- a/examples/reax/in.reaxc.tatb +++ b/examples/reax/in.reaxc.tatb @@ -38,8 +38,7 @@ 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 25 dump.reax.tatb id type q x y z -dump_modify 1 format "%d %d %8.3f %g %g %g" +dump 1 all custom 100 dump.reax.tatb id type q x y z run 25