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new SNAP potential for W

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This commit is contained in:
Steve Plimpton
2017-02-21 15:49:21 -07:00
parent cb982f2f28
commit 1cd4c48ccc
98 changed files with 13326 additions and 1081 deletions
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16
src/npair_half_size_bin_newton.cpp
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@ -52,7 +52,7 @@ void NPairHalfSizeBinNewton::build(NeighList *list)
double **firstshear;
MyPage<int> *ipage_touch;
MyPage<double> *dpage_shear;
NeighList *listgranhistory;
NeighList *listhistory;
double **x = atom->x;
double *radius = atom->radius;
@ -68,19 +68,19 @@ void NPairHalfSizeBinNewton::build(NeighList *list)
int **firstneigh = list->firstneigh;
MyPage<int> *ipage = list->ipage;
FixShearHistory *fix_history = list->fix_history;
FixShearHistory *fix_history = (FixShearHistory *) list->fix_history;
if (fix_history) {
fix_history->nlocal_neigh = nlocal;
fix_history->nall_neigh = nlocal + atom->nghost;
npartner = fix_history->npartner;
partner = fix_history->partner;
shearpartner = fix_history->shearpartner;
listgranhistory = list->listgranhistory;
firsttouch = listgranhistory->firstneigh;
firstshear = listgranhistory->firstdouble;
ipage_touch = listgranhistory->ipage;
dpage_shear = listgranhistory->dpage;
dnum = listgranhistory->dnum;
listhistory = list->listhistory;
firsttouch = listhistory->firstneigh;
firstshear = listhistory->firstdouble;
ipage_touch = listhistory->ipage;
dpage_shear = listhistory->dpage;
dnum = listhistory->dnum;
dnumbytes = dnum * sizeof(double);
}