ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10315 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2013-07-23 22:29:50 +00:00
parent abd9b1b7fb
commit 5796e10597
1 changed files with 10 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
src/fix_shear_history.cpp
View File

@ -154,10 +154,13 @@ void FixShearHistory::pre_exchange()
int *touch,**firsttouch; int *touch,**firsttouch;
double *shear,*allshear,**firstshear; double *shear,*allshear,**firstshear;
// nlocal may include atoms added since last neigh build
int nlocal = atom->nlocal;
// zero npartner for all current atoms // zero npartner for all current atoms
// clear 2 page data structures // clear 2 page data structures
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) npartner[i] = 0; for (i = 0; i < nlocal; i++) npartner[i] = 0;
ipage->reset(); ipage->reset();
@ -165,6 +168,7 @@ void FixShearHistory::pre_exchange()
// 1st loop over neighbor list // 1st loop over neighbor list
// calculate npartner for each owned atom // calculate npartner for each owned atom
// nlocal_neigh = nlocal when neigh list was built, may be smaller than nlocal
int *tag = atom->tag; int *tag = atom->tag;
NeighList *list = pair->list; NeighList *list = pair->list;
@ -175,6 +179,9 @@ void FixShearHistory::pre_exchange()
firsttouch = list->listgranhistory->firstneigh; firsttouch = list->listgranhistory->firstneigh;
firstshear = list->listgranhistory->firstdouble; firstshear = list->listgranhistory->firstdouble;
int nlocal_neigh = 0;
if (inum) nlocal_neigh = ilist[inum-1] + 1;
for (ii = 0; ii < inum; ii++) { for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; i = ilist[ii];
jlist = firstneigh[i]; jlist = firstneigh[i];
@ -186,7 +193,7 @@ void FixShearHistory::pre_exchange()
npartner[i]++; npartner[i]++;
j = jlist[jj]; j = jlist[jj];
j &= NEIGHMASK; j &= NEIGHMASK;
if (j < nlocal) npartner[j]++; if (j < nlocal_neigh) npartner[j]++;
} }
} }
} }
@ -226,7 +233,7 @@ void FixShearHistory::pre_exchange()
shearpartner[i][m][1] = shear[1]; shearpartner[i][m][1] = shear[1];
shearpartner[i][m][2] = shear[2]; shearpartner[i][m][2] = shear[2];
npartner[i]++; npartner[i]++;
if (j < nlocal) { if (j < nlocal_neigh) {
m = npartner[j]; m = npartner[j];
partner[j][m] = tag[i]; partner[j][m] = tag[i];
shearpartner[j][m][0] = -shear[0]; shearpartner[j][m][0] = -shear[0];