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

Changing logic for self-bin check, newton+ortho

Browse Source
This commit is contained in:
jtclemm
2023-11-01 12:22:30 -06:00
parent 8f14cdcb34
commit 745f2e6c54
18 changed files with 85 additions and 89 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/OPENMP/npair_bin_omp.cpp
View File

@ -117,7 +117,7 @@ void NPairBinOmp<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
for (k = 0; k < nstencil; k++) {
bin_start = binhead[ibin + stencil[k]];
if (HALF && NEWTON && (!TRI)) {
if (stencil[k] == 0) {
if (k == 0) {
// Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list
bin_start = bins[i];
@ -163,7 +163,7 @@ void NPairBinOmp<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
// Half neighbor list, newton on, orthonormal
// store every pair for every bin in stencil, except for i's bin
if (stencil[k] == 0) {
if (k == 0) {
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the "right" of i
if (j >= nlocal) {

4
src/OPENMP/npair_multi_old_omp.cpp
View File

@ -119,7 +119,7 @@ void NPairMultiOldOmp<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)
ns = nstencil_multi_old[itype];
for (k = 0; k < ns; k++) {
bin_start = binhead[ibin+s[k]];
if (s[k] == 0) {
if (k == 0) {
if (HALF && NEWTON && (!TRI)) {
// Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list
@ -166,7 +166,7 @@ void NPairMultiOldOmp<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)
// Half neighbor list, newton on, orthonormal
// store every pair for every bin in stencil,except for i's bin
if (s[k] == 0) {
if (k == 0) {
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the "right" of i
if (j >= nlocal) {

6
src/OPENMP/npair_multi_omp.cpp
View File

@ -131,7 +131,7 @@ void NPairMultiOmp<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
// own-bin for half stencil
if (HALF && !TRI)
if (flag_half_multi[icollection][jcollection] && s[k] == 0) js = bins[i];
if (k == 0 && flag_half_multi[icollection][jcollection]) js = bins[i];
for (j = js; j >= 0; j = bins[j]) {
if (!HALF) {
@ -180,8 +180,7 @@ void NPairMultiOmp<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
} else {
// Half neighbor list, newton on, orthonormal
// if same size: uses half stencil so includes a check of the central bin
if (flag_half_multi[icollection][jcollection]){
if (s[k] == 0) {
if (k == 0 && flag_half_multi[icollection][jcollection]) {
// if same collection,
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the right" of i
@ -201,7 +200,6 @@ void NPairMultiOmp<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
}
}
}
}
jtype = type[j];
if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue;

4
src/OPENMP/npair_respa_bin_omp.cpp
View File

@ -135,7 +135,7 @@ void NPairRespaBinOmp<NEWTON, TRI>::build(NeighList *list)
for (k = 0; k < nstencil; k++) {
bin_start = binhead[ibin + stencil[k]];
if (NEWTON && (!TRI)) {
if (stencil[k] == 0) {
if (k == 0) {
// Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list
bin_start = bins[i];
@ -177,7 +177,7 @@ void NPairRespaBinOmp<NEWTON, TRI>::build(NeighList *list)
// Half neighbor list, newton on, orthonormal
// store every pair for every bin in stencil,except for i's bin
if (stencil[k] == 0) {
if (k == 0) {
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the "right" of i
if (j >= nlocal) {

4
src/npair_bin.cpp
View File

@ -110,7 +110,7 @@ void NPairBin<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
for (k = 0; k < nstencil; k++) {
bin_start = binhead[ibin + stencil[k]];
if (HALF && NEWTON && (!TRI)) {
if (stencil[k] == 0) {
if (k == 0) {
// Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list
bin_start = bins[i];
@ -155,7 +155,7 @@ void NPairBin<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
// Half neighbor list, newton on, orthonormal
// store every pair for every bin in stencil, except for i's bin
if (stencil[k] == 0) {
if (k == 0) {
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the "right" of i
if (j >= nlocal) {

6
src/npair_multi.cpp
View File

@ -128,7 +128,7 @@ void NPairMulti<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
// own-bin for half stencil
if (HALF && !TRI)
if (flag_half_multi[icollection][jcollection] && s[k] == 0) js = bins[i];
if (k == 0 && flag_half_multi[icollection][jcollection]) js = bins[i];
for (j = js; j >= 0; j = bins[j]) {
if (!HALF) {
@ -177,8 +177,7 @@ void NPairMulti<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
} else {
// Half neighbor list, newton on, orthonormal
// if same size: uses half stencil so includes a check of the central bin
if (flag_half_multi[icollection][jcollection]) {
if (s[k] == 0) {
if (k == 0 && flag_half_multi[icollection][jcollection]) {
// if same collection,
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the right" of i
@ -198,7 +197,6 @@ void NPairMulti<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
}
}
}
}
jtype = type[j];
if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue;

4
src/npair_multi_old.cpp
View File

@ -113,7 +113,7 @@ void NPairMultiOld<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)
for (k = 0; k < ns; k++) {
bin_start = binhead[ibin + s[k]];
if (HALF && NEWTON && (!TRI)) {
if (s[k] == 0) {
if (k == 0) {
// Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list
bin_start = bins[i];
@ -159,7 +159,7 @@ void NPairMultiOld<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)
// Half neighbor list, newton on, orthonormal
// store every pair for every bin in stencil,except for i's bin
if (s[k] == 0) {
if (k == 0) {
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the "right" of i
if (j >= nlocal) {

4
src/npair_respa_bin.cpp
View File

@ -123,7 +123,7 @@ void NPairRespaBin<NEWTON, TRI>::build(NeighList *list)
for (k = 0; k < nstencil; k++) {
bin_start = binhead[ibin+stencil[k]];
if (NEWTON && (!TRI)) {
if (stencil[k] == 0) {
if (k == 0) {
// Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list
bin_start = bins[i];
@ -165,7 +165,7 @@ void NPairRespaBin<NEWTON, TRI>::build(NeighList *list)
// Half neighbor list, newton on, orthonormal
// store every pair for every bin in stencil,except for i's bin
if (stencil[k] == 0) {
if (k == 0) {
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the "right" of i
if (j >= nlocal) {