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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8047 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-04 21:39:29 +00:00
parent 7b87c4f3f5
commit 9d3bba4ca8
1 changed files with 13 additions and 14 deletions
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27
src/USER-OMP/pair_airebo_omp.cpp
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@ -1958,7 +1958,6 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int evflag, int eflag,
sigmin = 0.0;
sigwid = 0.0;
const double * const * const x = atom->x;
double * const * const f = thr->get_f();
int *tag = atom->tag;
@ -2156,20 +2155,20 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int evflag, int eflag,
rljmax = sigcut * rljmin;
rljmin = sigmin * rljmin;
if (rij > rljmax){
slw = 0.0;
dslw = 0.0;}
else if (rij > rljmin){
drij = rij - rljmin;
swidth = rljmax - rljmin;
tee = drij / swidth;
tee2 = tee*tee;
slw = 1.0 - tee2 * (3.0 - 2.0 * tee);
dslw = 6.0 * tee * (1.0 - tee) / rij / swidth;
if (rij > rljmax) {
slw = 0.0;
dslw = 0.0;
} else if (rij > rljmin) {
drij = rij - rljmin;
swidth = rljmax - rljmin;
tee = drij / swidth;
tee2 = tee*tee;
slw = 1.0 - tee2 * (3.0 - 2.0 * tee);
dslw = 6.0 * tee * (1.0 - tee) / rij / swidth;
} else {
slw = 1.0;
dslw = 0.0;
}
else
slw = 1.0;
dslw = 0.0;
r2inv = 1.0/rijsq;
r6inv = r2inv*r2inv*r2inv;