From b6f98244dcac749f8b46159b548cde577e225f3c Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 27 Jan 2023 11:28:17 -0700
Subject: [PATCH] Fix out of bounds access in pair_vashishta_kokkos with skip
 list

---
 src/KOKKOS/pair_sw_kokkos.cpp        |  2 +-
 src/KOKKOS/pair_vashishta_kokkos.cpp | 61 ++++++++++++++--------------
 2 files changed, 31 insertions(+), 32 deletions(-)

diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index 679d022437..db7320623d 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -47,7 +47,6 @@ PairSWKokkos<DeviceType>::PairSWKokkos(LAMMPS *lmp) : PairSW(lmp)
 {
   respa_enable = 0;
 
-
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -138,6 +137,7 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
   if ((int)d_numneigh_short.extent(0) < ignum)
     d_numneigh_short = Kokkos::View<int*,DeviceType>("SW::numneighs_short",ignum*1.2);
+
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairSWComputeShortNeigh>(0,inum), *this);
 
   // loop over neighbor list of my atoms
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index aa8cb550c7..0bb2b49ece 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -117,24 +117,23 @@ void PairVashishtaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   EV_FLOAT ev;
   EV_FLOAT ev_all;
 
+  // build short neighbor list
+
   int max_neighs = d_neighbors.extent(1);
 
-  if (((int)d_neighbors_short_2body.extent(1) != max_neighs) ||
-     ((int)d_neighbors_short_2body.extent(0) != ignum)) {
-    d_neighbors_short_2body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_2body",ignum,max_neighs);
-  }
-  if ((int)d_numneigh_short_2body.extent(0)!=ignum) {
-    d_numneigh_short_2body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_2body",ignum);
+  if (((int)d_neighbors_short_2body.extent(1) < max_neighs) ||
+     ((int)d_neighbors_short_2body.extent(0) < ignum)) {
+    d_neighbors_short_2body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_2body",ignum*1.2,max_neighs);
   }
+  if ((int)d_numneigh_short_2body.extent(0) < ignum)
+    d_numneigh_short_2body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_2body",ignum*1.2);
 
-  if (((int)d_neighbors_short_3body.extent(1) != max_neighs) ||
-     ((int)d_neighbors_short_3body.extent(0) != ignum)) {
-    d_neighbors_short_3body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_3body",ignum,max_neighs);
-  }
-
-  if ((int)d_numneigh_short_3body.extent(0)!=ignum) {
-    d_numneigh_short_3body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_3body",ignum);
+  if (((int)d_neighbors_short_3body.extent(1) < max_neighs) ||
+     ((int)d_neighbors_short_3body.extent(0) < ignum)) {
+    d_neighbors_short_3body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_3body",ignum*1.2,max_neighs);
   }
+  if ((int)d_numneigh_short_3body.extent(0) < ignum)
+    d_numneigh_short_3body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_3body",ignum*1.2);
 
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairVashishtaComputeShortNeigh>(0,neighflag==FULL?ignum:inum), *this);
 
@@ -217,17 +216,17 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeShortNei
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 
       if (rsq < d_params[ijparam].cutsq) {
-        d_neighbors_short_2body(i,inside_2body) = j;
+        d_neighbors_short_2body(ii,inside_2body) = j;
         inside_2body++;
       }
 
       if (rsq < d_params[ijparam].cutsq2) {
-        d_neighbors_short_3body(i,inside_3body) = j;
+        d_neighbors_short_3body(ii,inside_3body) = j;
         inside_3body++;
       }
     }
-    d_numneigh_short_2body(i) = inside_2body;
-    d_numneigh_short_3body(i) = inside_3body;
+    d_numneigh_short_2body(ii) = inside_2body;
+    d_numneigh_short_3body(ii) = inside_3body;
 }
 
 template<class DeviceType>
@@ -252,14 +251,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
 
   // two-body interactions, skip half of them
 
-  const int jnum = d_numneigh_short_2body[i];
+  const int jnum = d_numneigh_short_2body[ii];
 
   F_FLOAT fxtmpi = 0.0;
   F_FLOAT fytmpi = 0.0;
   F_FLOAT fztmpi = 0.0;
 
   for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors_short_2body(i,jj);
+    int j = d_neighbors_short_2body(ii,jj);
     j &= NEIGHMASK;
     const tagint jtag = tag[j];
 
@@ -297,10 +296,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
     }
   }
 
-  const int jnumm1 = d_numneigh_short_3body[i];
+  const int jnumm1 = d_numneigh_short_3body[ii];
 
   for (int jj = 0; jj < jnumm1-1; jj++) {
-    int j = d_neighbors_short_3body(i,jj);
+    int j = d_neighbors_short_3body(ii,jj);
     j &= NEIGHMASK;
     const int jtype = d_map[type[j]];
     const int ijparam = d_elem3param(itype,jtype,jtype);
@@ -314,7 +313,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
     F_FLOAT fztmpj = 0.0;
 
     for (int kk = jj+1; kk < jnumm1; kk++) {
-      int k = d_neighbors_short_3body(i,kk);
+      int k = d_neighbors_short_3body(ii,kk);
       k &= NEIGHMASK;
       const int ktype = d_map[type[k]];
       const int ikparam = d_elem3param(itype,ktype,ktype);
@@ -382,14 +381,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
 
   // two-body interactions
 
-  const int jnum = d_numneigh_short_2body[i];
+  const int jnum = d_numneigh_short_2body[ii];
 
   F_FLOAT fxtmpi = 0.0;
   F_FLOAT fytmpi = 0.0;
   F_FLOAT fztmpi = 0.0;
 
   for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors_short_2body(i,jj);
+    int j = d_neighbors_short_2body(ii,jj);
     j &= NEIGHMASK;
 
     const int jtype = d_map[type[j]];
@@ -413,10 +412,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
     }
   }
 
-  const int jnumm1 = d_numneigh_short_3body[i];
+  const int jnumm1 = d_numneigh_short_3body[ii];
 
   for (int jj = 0; jj < jnumm1-1; jj++) {
-    int j = d_neighbors_short_3body(i,jj);
+    int j = d_neighbors_short_3body(ii,jj);
     j &= NEIGHMASK;
     const int jtype = d_map[type[j]];
     const int ijparam = d_elem3param(itype,jtype,jtype);
@@ -426,7 +425,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
     const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
 
     for (int kk = jj+1; kk < jnumm1; kk++) {
-      int k = d_neighbors_short_3body(i,kk);
+      int k = d_neighbors_short_3body(ii,kk);
       k &= NEIGHMASK;
       const int ktype = d_map[type[k]];
       const int ikparam = d_elem3param(itype,ktype,ktype);
@@ -481,14 +480,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
   const X_FLOAT ytmpi = x(i,1);
   const X_FLOAT ztmpi = x(i,2);
 
-  const int jnum = d_numneigh_short_3body[i];
+  const int jnum = d_numneigh_short_3body[ii];
 
   F_FLOAT fxtmpi = 0.0;
   F_FLOAT fytmpi = 0.0;
   F_FLOAT fztmpi = 0.0;
 
   for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors_short_3body(i,jj);
+    int j = d_neighbors_short_3body(ii,jj);
     j &= NEIGHMASK;
     if (j >= nlocal) continue;
     const int jtype = d_map[type[j]];
@@ -502,10 +501,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
     delr1[2] = ztmpi - ztmpj;
     const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
 
-    const int j_jnum = d_numneigh_short_3body[j];
+    const int j_jnum = d_numneigh_short_3body[jj];
 
     for (int kk = 0; kk < j_jnum; kk++) {
-      int k = d_neighbors_short_3body(j,kk);
+      int k = d_neighbors_short_3body(jj,kk);
       k &= NEIGHMASK;
       if (k == i) continue;
       const int ktype = d_map[type[k]];