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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12037 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-05-28 14:02:41 +00:00
parent 21141894f7
commit 29f66ff375
1 changed files with 4 additions and 4 deletions
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8
src/USER-REAXC/reaxc_hydrogen_bonds.cpp
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@ -166,10 +166,10 @@ void Hydrogen_Bonds( reax_system *system, control_params *control,
/* tally into per-atom virials */
if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
-1., system->my_atoms[j].x );
rvec_ScaledSum( delkj, 1., system->my_atoms[k].x,
-1., system->my_atoms[j].x );
rvec_ScaledSum( delij, 1., system->my_atoms[j].x,
-1., system->my_atoms[i].x );
rvec_ScaledSum( delkj, 1., system->my_atoms[j].x,
-1., system->my_atoms[k].x );
rvec_Scale(fi_tmp, CEhb2, dcos_theta_di);
rvec_Scale(fk_tmp, CEhb2, dcos_theta_dk);