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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7470 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-01-09 16:19:08 +00:00
parent 46d332f711
commit 75a49712c7
2 changed files with 37 additions and 31 deletions
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8
src/neigh_derive.cpp
View File

@ -470,15 +470,15 @@ void Neighbor::skip_from_respa(NeighList *list)
firstneigh_inner[i] = neighptr_inner; firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner; numneigh_inner[i] = n_inner;
npnt_inner += n_inner; npnt_inner += n_inner;
if (npnt_inner >= pgsize) if (n_inner > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) { if (respamiddle) {
firstneigh_middle[i] = neighptr_middle; firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle; numneigh_middle[i] = n_middle;
npnt_middle += n_middle; npnt_middle += n_middle;
if (npnt_middle >= pgsize) if (n_middle > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
} }
} }

60
src/neigh_respa.cpp
View File

@ -32,8 +32,6 @@ void Neighbor::respa_nsq_no_newton(NeighList *list)
double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr,*neighptr_inner,*neighptr_middle; int *neighptr,*neighptr_inner,*neighptr_middle;
int which = 0;
// loop over each atom, storing neighbors // loop over each atom, storing neighbors
int **special = atom->special; int **special = atom->special;
@ -82,6 +80,8 @@ void Neighbor::respa_nsq_no_newton(NeighList *list)
int npage_middle = 0; int npage_middle = 0;
int npnt_middle = 0; int npnt_middle = 0;
int which = 0;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) { if (pgsize - npnt < oneatom) {
@ -159,16 +159,16 @@ void Neighbor::respa_nsq_no_newton(NeighList *list)
firstneigh_inner[i] = neighptr_inner; firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner; numneigh_inner[i] = n_inner;
npnt_inner += n_inner; npnt_inner += n_inner;
if (npnt_inner >= pgsize) if (n_inner > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) { if (respamiddle) {
ilist_middle[inum] = i; ilist_middle[inum] = i;
firstneigh_middle[i] = neighptr_middle; firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle; numneigh_middle[i] = n_middle;
npnt_middle += n_middle; npnt_middle += n_middle;
if (npnt_middle >= pgsize) if (n_middle > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
} }
inum++; inum++;
@ -189,7 +189,7 @@ void Neighbor::respa_nsq_no_newton(NeighList *list)
void Neighbor::respa_nsq_newton(NeighList *list) void Neighbor::respa_nsq_newton(NeighList *list)
{ {
int i,j,n,itype,jtype,itag,jtag,which,n_inner,n_middle,bitmask; int i,j,n,itype,jtype,itag,jtag,n_inner,n_middle,bitmask;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr,*neighptr_inner,*neighptr_middle; int *neighptr,*neighptr_inner,*neighptr_middle;
@ -241,6 +241,8 @@ void Neighbor::respa_nsq_newton(NeighList *list)
int npage_middle = 0; int npage_middle = 0;
int npnt_middle = 0; int npnt_middle = 0;
int which = 0;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) { if (pgsize - npnt < oneatom) {
@ -336,16 +338,16 @@ void Neighbor::respa_nsq_newton(NeighList *list)
firstneigh_inner[i] = neighptr_inner; firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner; numneigh_inner[i] = n_inner;
npnt_inner += n_inner; npnt_inner += n_inner;
if (npnt_inner >= pgsize) if (n_inner > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) { if (respamiddle) {
ilist_middle[inum] = i; ilist_middle[inum] = i;
firstneigh_middle[i] = neighptr_middle; firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle; numneigh_middle[i] = n_middle;
npnt_middle += n_middle; npnt_middle += n_middle;
if (npnt_middle >= pgsize) if (n_middle > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
} }
inum++; inum++;
@ -366,7 +368,7 @@ void Neighbor::respa_nsq_newton(NeighList *list)
void Neighbor::respa_bin_no_newton(NeighList *list) void Neighbor::respa_bin_no_newton(NeighList *list)
{ {
int i,j,k,n,itype,jtype,ibin,which,n_inner,n_middle; int i,j,k,n,itype,jtype,ibin,n_inner,n_middle;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr,*neighptr_inner,*neighptr_middle; int *neighptr,*neighptr_inner,*neighptr_middle;
@ -420,6 +422,8 @@ void Neighbor::respa_bin_no_newton(NeighList *list)
int npage_middle = 0; int npage_middle = 0;
int npnt_middle = 0; int npnt_middle = 0;
int which = 0;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) { if (pgsize - npnt < oneatom) {
@ -506,16 +510,16 @@ void Neighbor::respa_bin_no_newton(NeighList *list)
firstneigh_inner[i] = neighptr_inner; firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner; numneigh_inner[i] = n_inner;
npnt_inner += n_inner; npnt_inner += n_inner;
if (npnt_inner >= pgsize) if (n_inner > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) { if (respamiddle) {
ilist_middle[inum] = i; ilist_middle[inum] = i;
firstneigh_middle[i] = neighptr_middle; firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle; numneigh_middle[i] = n_middle;
npnt_middle += n_middle; npnt_middle += n_middle;
if (npnt_middle >= pgsize) if (n_middle > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
} }
inum++; inum++;
@ -539,8 +543,6 @@ void Neighbor::respa_bin_newton(NeighList *list)
double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr,*neighptr_inner,*neighptr_middle; int *neighptr,*neighptr_inner,*neighptr_middle;
int which = 0;
// bin local & ghost atoms // bin local & ghost atoms
bin_atoms(); bin_atoms();
@ -591,6 +593,8 @@ void Neighbor::respa_bin_newton(NeighList *list)
int npage_middle = 0; int npage_middle = 0;
int npnt_middle = 0; int npnt_middle = 0;
int which = 0;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) { if (pgsize - npnt < oneatom) {
@ -713,16 +717,16 @@ void Neighbor::respa_bin_newton(NeighList *list)
firstneigh_inner[i] = neighptr_inner; firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner; numneigh_inner[i] = n_inner;
npnt_inner += n_inner; npnt_inner += n_inner;
if (npnt_inner >= pgsize) if (n_inner > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) { if (respamiddle) {
ilist_middle[inum] = i; ilist_middle[inum] = i;
firstneigh_middle[i] = neighptr_middle; firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle; numneigh_middle[i] = n_middle;
npnt_middle += n_middle; npnt_middle += n_middle;
if (npnt_middle >= pgsize) if (n_middle > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
} }
inum++; inum++;
@ -742,7 +746,7 @@ void Neighbor::respa_bin_newton(NeighList *list)
void Neighbor::respa_bin_newton_tri(NeighList *list) void Neighbor::respa_bin_newton_tri(NeighList *list)
{ {
int i,j,k,n,itype,jtype,ibin,which,n_inner,n_middle; int i,j,k,n,itype,jtype,ibin,n_inner,n_middle;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr,*neighptr_inner,*neighptr_middle; int *neighptr,*neighptr_inner,*neighptr_middle;
@ -796,6 +800,8 @@ void Neighbor::respa_bin_newton_tri(NeighList *list)
int npage_middle = 0; int npage_middle = 0;
int npnt_middle = 0; int npnt_middle = 0;
int which = 0;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (pgsize - npnt < oneatom) { if (pgsize - npnt < oneatom) {
@ -890,16 +896,16 @@ void Neighbor::respa_bin_newton_tri(NeighList *list)
firstneigh_inner[i] = neighptr_inner; firstneigh_inner[i] = neighptr_inner;
numneigh_inner[i] = n_inner; numneigh_inner[i] = n_inner;
npnt_inner += n_inner; npnt_inner += n_inner;
if (npnt_inner >= pgsize) if (n_inner > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (respamiddle) { if (respamiddle) {
ilist_middle[inum] = i; ilist_middle[inum] = i;
firstneigh_middle[i] = neighptr_middle; firstneigh_middle[i] = neighptr_middle;
numneigh_middle[i] = n_middle; numneigh_middle[i] = n_middle;
npnt_middle += n_middle; npnt_middle += n_middle;
if (npnt_middle >= pgsize) if (n_middle > oneatom)
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one or page"); error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
} }
inum++; inum++;