From 8054d2807a3926cd95f1a37d9140f0c75cf84ccd Mon Sep 17 00:00:00 2001 From: jtclemm Date: Mon, 23 Oct 2023 16:54:56 -0600 Subject: [PATCH] Adding full atomonly bin npair style --- src/OPENMP/npair_multi_old_omp.cpp | 2 +- src/npair_bin.h | 6 ++++++ src/npair_multi_old.cpp | 2 +- 3 files changed, 8 insertions(+), 2 deletions(-) diff --git a/src/OPENMP/npair_multi_old_omp.cpp b/src/OPENMP/npair_multi_old_omp.cpp index 894ff9b987..08bc54a72b 100644 --- a/src/OPENMP/npair_multi_old_omp.cpp +++ b/src/OPENMP/npair_multi_old_omp.cpp @@ -166,7 +166,7 @@ void NPairMultiOldOmp::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) { diff --git a/src/npair_bin.h b/src/npair_bin.h index 2cec108e46..94b7c7077e 100644 --- a/src/npair_bin.h +++ b/src/npair_bin.h @@ -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, diff --git a/src/npair_multi_old.cpp b/src/npair_multi_old.cpp index fa39182018..b2d77227cc 100644 --- a/src/npair_multi_old.cpp +++ b/src/npair_multi_old.cpp @@ -159,7 +159,7 @@ void NPairMultiOld::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) {