From 35dbabd4716765aa8886d01c7384a24a1393e3e9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jan 2022 07:39:37 -0500
Subject: [PATCH] alternate fix for tag caching issue in INTEL package

---
 src/INTEL/fix_intel.cpp     | 2 +-
 src/INTEL/intel_buffers.cpp | 2 --
 src/INTEL/npair_intel.cpp   | 4 +++-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/INTEL/fix_intel.cpp b/src/INTEL/fix_intel.cpp
index 6a848a366e..a201386724 100644
--- a/src/INTEL/fix_intel.cpp
+++ b/src/INTEL/fix_intel.cpp
@@ -447,7 +447,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
   #endif
 
   int need_tag = 0;
-  if (atom->molecular != Atom::ATOMIC) need_tag = 1;
+  if (atom->molecular != Atom::ATOMIC || three_body_neighbor()) need_tag = 1;
 
   // Clear buffers used for pair style
   char kmode[80];
diff --git a/src/INTEL/intel_buffers.cpp b/src/INTEL/intel_buffers.cpp
index 3470c18db8..cbbc609fc0 100644
--- a/src/INTEL/intel_buffers.cpp
+++ b/src/INTEL/intel_buffers.cpp
@@ -207,8 +207,6 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
 {
-  if (lmp->atom->molecular) _need_tag = 1;
-  else _need_tag = 0;
   #ifdef _LMP_INTEL_OFFLOAD
   free_nmax();
   int size = lmp->atom->nmax;
diff --git a/src/INTEL/npair_intel.cpp b/src/INTEL/npair_intel.cpp
index 67cd2517e4..2fffb2353a 100644
--- a/src/INTEL/npair_intel.cpp
+++ b/src/INTEL/npair_intel.cpp
@@ -309,6 +309,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
       flt_t * _noalias const tz = ncachez + toffs;
       int * _noalias const tj = ncachej + toffs;
       int * _noalias const tjtype = ncachejtype + toffs;
+      tagint * _noalias const ttag = ncachetag + toffs;
 
       flt_t * _noalias itx;
       flt_t * _noalias ity;
@@ -365,6 +366,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
             ty[u] = x[j].y;
             tz[u] = x[j].z;
             tjtype[u] = x[j].w;
+            if (THREE) ttag[u] = tag[j];
           }
 
           if (FULL == 0 && TRI != 1) {
@@ -512,7 +514,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           }
 
           if (THREE) {
-            const tagint jtag = tag[j];
+            const tagint jtag = ttag[u];
             int flist = 0;
             if (itag > jtag) {
               if (((itag+jtag) & 1) == 0) flist = 1;