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Clarify and fix logic in multi, simplify skip

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This commit is contained in:
jtclemm
2023-12-12 15:51:02 -07:00
parent af74afdf62
commit 9100f486cb
4 changed files with 60 additions and 62 deletions
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46
src/npair_multi.cpp
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@ -115,8 +115,7 @@ void NPairMulti<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
// Use own bin for same collection
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
@ -126,34 +125,34 @@ void NPairMulti<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
for (k = 0; k < ns; k++) {
js = binhead_multi[jcollection][jbin + s[k]];
// own-bin for half stencil
if (HALF && !TRI)
if (k == 0 && flag_half_multi[icollection][jcollection]) js = bins[i];
// For half-newton-ortho, first check self bin (k == 0, always half)
// if checking its own binlist, skip all before i in linked list
if (HALF && NEWTON && !TRI)
if ((k == 0) && (icollection == jcollection)) js = bins[i];
for (j = js; j >= 0; j = bins[j]) {
if (!HALF) {
// Full neighbor list
// Full neighbor list, only uses full stencils
// only skip i = j
if (i == j) continue;
} else if (!NEWTON) {
// Half neighbor list, newton off
// Half neighbor list, newton off, only uses full stencils
// only store pair if i < j
// stores own/own pairs only once
// stores own/ghost pairs on both procs
if (j <= i) continue;
} else if (TRI) {
// Half neighbor list, newton on, triclinic
// if same size (same collection), use half stencil
// Always have full stencil
// if same size (same collection), exclude half of interactions
// stencil is empty if i larger than j
// stencil is full if i smaller than j
// stencil is full if i same size as j
// for i smaller than j:
// must use itag/jtag to eliminate half the I/J interactions
// cannot use I/J exact coord comparision
// b/c transforming orthog -> lambda -> orthog for ghost atoms
// with an added PBC offset can shift all 3 coords by epsilon
// Half neighbor list, newton on, triclinic, only uses full stencils
// If different sizes -> full stencil (accept all, one-way search)
// If same size -> half stencil, exclude half of interactions
// stencil is empty if i larger than j
// stencil is full if i smaller than j
// stencil is full if i same size as j
// for i smaller than j:
// must use itag/jtag to eliminate half the I/J interactions
// cannot use I/J exact coord comparision
// b/c transforming orthog -> lambda -> orthog for ghost atoms
// with an added PBC offset can shift all 3 coords by epsilon
if (flag_same_multi[icollection][jcollection]) {
if (j <= i) continue;
@ -175,9 +174,10 @@ 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 (k == 0 && flag_half_multi[icollection][jcollection]) {
// Half neighbor list, newton on, orthonormal, uses a mix of stencils
// If different sizes -> full stencil (accept all, one-way search)
// If same size -> half stencil (first includes a self bin search)
if (k == 0 && flag_same_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
@ -221,7 +221,7 @@ void NPairMulti<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
} else {
if (rsq <= cutsq) {
jh = j;
if (history && rsq < radsum * radsum)
if (history && rsq < (radsum * radsum))
jh = jh ^ mask_history;
if (molecular != Atom::ATOMIC) {