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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11766 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-10 20:21:07 +00:00
parent e6edae3916
commit 0343052dc9
9 changed files with 81 additions and 74 deletions
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5
src/USER-REAXC/fix_qeq_reax.cpp
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@ -322,13 +322,14 @@ void FixQEqReax::init()
error->all(FLERR,"Must use pair_style reax/c with fix qeq/reax");
// need a half neighbor list w/ Newton off and ghost neighbors
// built whenever re-neighboring occurs
// make it occasional if QeQ not performed every timestep
int irequest = neighbor->request(this);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->fix = 1;
neighbor->requests[irequest]->newton = 2;
neighbor->requests[irequest]->ghost = 1;
if (nevery) neighbor->requests[irequest]->occasional = 1;
init_shielding();
init_taper();
@ -523,12 +524,14 @@ void FixQEqReax::compute_H()
tagint *tag = atom->tag;
x = atom->x;
if (nevery > 1) neighbor->build_one(list->index);
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// fill in the H matrix
m_fill = 0;
r_sqr = 0;
for( ii = 0; ii < inum; ii++ ) {