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@4355 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2010-06-28 22:06:53 +00:00
parent 04104a32d5
commit d71b088457
5 changed files with 32 additions and 11 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
src/MANYBODY/pair_eam.cpp
View File

@ -667,14 +667,19 @@ void PairEAM::file2array()
// set of z2r arrays only fill lower triangular Nelement matrix // set of z2r arrays only fill lower triangular Nelement matrix
// value = n = sum over rows of lower-triangular matrix until reach irow,icol // value = n = sum over rows of lower-triangular matrix until reach irow,icol
// swap indices when irow < icol to stay lower triangular // swap indices when irow < icol to stay lower triangular
// OK if map = -1 (non-EAM atom in pair hybrid) b/c type2z2r not used // if map = -1 (non-EAM atom in pair hybrid):
// type2z2r is not used by non-opt
// but set type2z2r to 0 since accessed by opt
int irow,icol; int irow,icol;
for (i = 1; i <= ntypes; i++) { for (i = 1; i <= ntypes; i++) {
for (j = 1; j <= ntypes; j++) { for (j = 1; j <= ntypes; j++) {
irow = map[i]; irow = map[i];
icol = map[j]; icol = map[j];
if (irow == -1 || icol == -1) continue; if (irow == -1 || icol == -1) {
type2z2r[i][j] = 0;
continue;
}
if (irow < icol) { if (irow < icol) {
irow = map[j]; irow = map[j];
icol = map[i]; icol = map[i];

9
src/MANYBODY/pair_eam_alloy.cpp
View File

@ -298,14 +298,19 @@ void PairEAMAlloy::file2array()
// set of z2r arrays only fill lower triangular Nelement matrix // set of z2r arrays only fill lower triangular Nelement matrix
// value = n = sum over rows of lower-triangular matrix until reach irow,icol // value = n = sum over rows of lower-triangular matrix until reach irow,icol
// swap indices when irow < icol to stay lower triangular // swap indices when irow < icol to stay lower triangular
// OK if map = -1 (non-EAM atom in pair hybrid) b/c type2z2r not used // if map = -1 (non-EAM atom in pair hybrid):
// type2z2r is not used by non-opt
// but set type2z2r to 0 since accessed by opt
int irow,icol; int irow,icol;
for (i = 1; i <= ntypes; i++) { for (i = 1; i <= ntypes; i++) {
for (j = 1; j <= ntypes; j++) { for (j = 1; j <= ntypes; j++) {
irow = map[i]; irow = map[i];
icol = map[j]; icol = map[j];
if (irow == -1 || icol == -1) continue; if (irow == -1 || icol == -1) {
type2z2r[i][j] = 0;
continue;
}
if (irow < icol) { if (irow < icol) {
irow = map[j]; irow = map[j];
icol = map[i]; icol = map[i];

9
src/MANYBODY/pair_eam_fs.cpp
View File

@ -305,14 +305,19 @@ void PairEAMFS::file2array()
// set of z2r arrays only fill lower triangular Nelement matrix // set of z2r arrays only fill lower triangular Nelement matrix
// value = n = sum over rows of lower-triangular matrix until reach irow,icol // value = n = sum over rows of lower-triangular matrix until reach irow,icol
// swap indices when irow < icol to stay lower triangular // swap indices when irow < icol to stay lower triangular
// OK if map = -1 (non-EAM atom in pair hybrid) b/c type2z2r not used // if map = -1 (non-EAM atom in pair hybrid):
// type2z2r is not used by non-opt
// but set type2z2r to 0 since accessed by opt
int irow,icol; int irow,icol;
for (i = 1; i <= ntypes; i++) { for (i = 1; i <= ntypes; i++) {
for (j = 1; j <= ntypes; j++) { for (j = 1; j <= ntypes; j++) {
irow = map[i]; irow = map[i];
icol = map[j]; icol = map[j];
if (irow == -1 || icol == -1) continue; if (irow == -1 || icol == -1) {
type2z2r[i][j] = 0;
continue;
}
if (irow < icol) { if (irow < icol) {
irow = map[j]; irow = map[j];
icol = map[i]; icol = map[i];

13
src/finish.cpp
View File

@ -414,8 +414,9 @@ void Finish::end(int flag)
int inum = neighbor->lists[m]->inum; int inum = neighbor->lists[m]->inum;
int *ilist = neighbor->lists[m]->ilist; int *ilist = neighbor->lists[m]->ilist;
int *numneigh = neighbor->lists[m]->numneigh; int *numneigh = neighbor->lists[m]->numneigh;
for (int ii = 0; ii < inum; ii++) if (numneigh)
nneigh += numneigh[ilist[ii]]; for (i = 0; i < inum; i++)
nneigh += numneigh[ilist[i]];
} }
tmp = nneigh; tmp = nneigh;
@ -443,8 +444,12 @@ void Finish::end(int flag)
if (m < neighbor->old_nrequest) { if (m < neighbor->old_nrequest) {
nneigh = 0; nneigh = 0;
for (i = 0; i < atom->nlocal; i++) int inum = neighbor->lists[m]->inum;
nneigh += neighbor->lists[m]->numneigh[i]; int *ilist = neighbor->lists[m]->ilist;
int *numneigh = neighbor->lists[m]->numneigh;
if (numneigh)
for (i = 0; i < inum; i++)
nneigh += numneigh[ilist[i]];
tmp = nneigh; tmp = nneigh;
stats(1,&tmp,&ave,&max,&min,10,histo); stats(1,&tmp,&ave,&max,&min,10,histo);

1
src/neigh_list.cpp
View File

@ -32,6 +32,7 @@ NeighList::NeighList(LAMMPS *lmp, int size) : Pointers(lmp)
maxlocal = 0; maxlocal = 0;
pgsize = size; pgsize = size;
inum = 0;
ilist = NULL; ilist = NULL;
numneigh = NULL; numneigh = NULL;
firstneigh = NULL; firstneigh = NULL;