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Adding full atomonly bin npair style

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This commit is contained in:
jtclemm
2023-10-23 16:54:56 -06:00
parent 51577eff2c
commit 8054d2807a
3 changed files with 8 additions and 2 deletions
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2
src/OPENMP/npair_multi_old_omp.cpp
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@ -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 (stencil[k] == 0) {
if (s[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_bin.h
View File

@ -55,6 +55,12 @@ NPairStyle(half/size/bin/newton/tri,
NPairHalfSizeBinNewtonTri,
NP_HALF | NP_SIZE | NP_BIN | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairBin<0, 1, 0, 0, 1> NPairFullBinAtomonly;
NPairStyle(full/bin/atomonly,
NPairFullBinAtomonly,
NP_FULL | NP_BIN | NP_ATOMONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 0, 0, 0, 1> NPairHalfBinAtomonlyNewtoff;
NPairStyle(half/bin/atomonly/newtoff,
NPairHalfBinAtomonlyNewtoff,

2
src/npair_multi_old.cpp
View File

@ -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 (stencil[k] == 0) {
if (s[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) {