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small tweaks

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This commit is contained in:
Axel Kohlmeyer
2024-06-09 12:03:40 -04:00
parent f442cb4f65
commit 325350dce4
4 changed files with 18 additions and 15 deletions
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26
src/OPENMP/npair_skip_omp.h
View File

@ -19,71 +19,73 @@
NPairStyle(skip/omp,
NPairSkip,
NP_SKIP | NP_HALF | NP_FULL |
NP_SKIP | NP_HALF | NP_FULL | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/half/respa/omp,
NPairSkipRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/half/size/omp,
NPairSkipSize,
NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/size/off2on/omp,
NPairSkipSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/size/off2on/oneside/omp,
NPairSkipSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/ghost/omp,
NPairSkip,
NP_SKIP | NP_HALF | NP_FULL |
NP_SKIP | NP_HALF | NP_FULL | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST);
NPairStyle(skip/trim/omp,
NPairSkipTrim,
NP_SKIP | NP_HALF | NP_FULL |
NP_SKIP | NP_HALF | NP_FULL | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP);
NPairStyle(skip/trim/half/respa/omp,
NPairSkipTrimRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP);
NPairStyle(skip/trim/half/size/omp,
NPairSkipTrimSize,
NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP);
NPairStyle(skip/trim/size/off2on/omp,
NPairSkipTrimSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP);
NPairStyle(skip/trim/size/off2on/oneside/omp,
NPairSkipTrimSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP);
NPairStyle(skip/trim/ghost/omp,
NPairSkipTrim,
NP_SKIP | NP_HALF | NP_FULL |
NP_SKIP | NP_HALF | NP_FULL | NP_INTRA |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP | NP_GHOST);
// clang-format off

2
src/neigh_request.cpp
View File

@ -76,7 +76,7 @@ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp)
skip = 0;
iskip = nullptr;
ijskip = nullptr;
molskip = 0;
molskip = REGULAR;
// only set when command = 1;

1
src/neighbor.cpp
View File

@ -2170,6 +2170,7 @@ int Neighbor::choose_pair(NeighRequest *rq)
if (!rq->ssa != !(mask & NP_SSA)) continue;
if (!rq->skip != !(mask & NP_SKIP)) continue;
if (!(rq->molskip > NeighRequest::REGULAR) != !(mask & NP_INTRA)) continue;
if (!rq->trim != !(mask & NP_TRIM)) continue;

4
src/npair_skip.cpp
View File

@ -74,7 +74,7 @@ void NPairSkipTemp<TRIM>::build(NeighList *list)
for (ii = 0; ii < num_skip; ii++) {
i = ilist_skip[ii];
itype = type[i];
if (!molskip && iskip[itype]) continue;
if (TRIM) {
@ -97,7 +97,7 @@ void NPairSkipTemp<TRIM>::build(NeighList *list)
if (!molskip && ijskip[itype][type[j]]) continue;
if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue;
if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue;
if (TRIM) {
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];