From d753c51c450064c5a4ac8a7157fac6ddadb4a0dc Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 17 Sep 2018 19:44:32 -0600
Subject: [PATCH] The sna*/atom computes were not destroying SNA objects.
 Fixed.

---
 src/SNAP/compute_sna_atom.cpp  | 5 ++++-
 src/SNAP/compute_sna_atom.h    | 1 +
 src/SNAP/compute_snad_atom.cpp | 2 ++
 src/SNAP/compute_snad_atom.h   | 1 +
 src/SNAP/compute_snav_atom.cpp | 3 +++
 src/SNAP/compute_snav_atom.h   | 1 +
 6 files changed, 12 insertions(+), 1 deletion(-)

diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp
index a2c1f55788..5ca63a7e85 100644
--- a/src/SNAP/compute_sna_atom.cpp
+++ b/src/SNAP/compute_sna_atom.cpp
@@ -115,7 +115,8 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute sna/atom command");
   }
 
-  snaptr = new SNA*[comm->nthreads];
+  nthreads = comm->nthreads;
+  snaptr = new SNA*[nthreads];
 #if defined(_OPENMP)
 #pragma omp parallel default(none) shared(lmp,rfac0,twojmax,rmin0,switchflag,bzeroflag)
 #endif
@@ -146,6 +147,8 @@ ComputeSNAAtom::~ComputeSNAAtom()
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(cutsq);
+  for (int tid = 0; tid<nthreads; tid++)
+    delete snaptr[tid];
   delete [] snaptr;
 }
 
diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h
index b22eea71b5..2f6fb18996 100644
--- a/src/SNAP/compute_sna_atom.h
+++ b/src/SNAP/compute_sna_atom.h
@@ -45,6 +45,7 @@ class ComputeSNAAtom : public Compute {
   class SNA** snaptr;
   double cutmax;
   int quadraticflag;
+  int nthreads;
 };
 
 }
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index 800d1942e3..da56555055 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -148,6 +148,8 @@ ComputeSNADAtom::~ComputeSNADAtom()
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(cutsq);
+  for (int tid = 0; tid<nthreads; tid++)
+    delete snaptr[tid];
   delete [] snaptr;
 }
 
diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h
index a33e6047c2..92003a9bc5 100644
--- a/src/SNAP/compute_snad_atom.h
+++ b/src/SNAP/compute_snad_atom.h
@@ -47,6 +47,7 @@ class ComputeSNADAtom : public Compute {
   class SNA** snaptr;
   double cutmax;
   int quadraticflag;
+  int nthreads;
 };
 
 }
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index 2b823f7b8b..27bfc1bef0 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -142,6 +142,9 @@ ComputeSNAVAtom::~ComputeSNAVAtom()
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(cutsq);
+
+  for (int tid = 0; tid<nthreads; tid++)
+    delete snaptr[tid];
   delete [] snaptr;
 }
 
diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h
index 7d39786ef9..9be5e1d389 100644
--- a/src/SNAP/compute_snav_atom.h
+++ b/src/SNAP/compute_snav_atom.h
@@ -46,6 +46,7 @@ class ComputeSNAVAtom : public Compute {
   double *wjelem;
   class SNA** snaptr;
   int quadraticflag;
+  int nthreads;
 };
 
 }