[pull] develop from lammps:develop

src/KOKKOS/pair_mliap_kokkos.cpp

@@ -429,7 +429,7 @@ int PairMLIAPKokkos<DeviceType>::pack_forward_comm_kokkos(
       const int i = start/nf;
       const int gstart=idx(i)*nf;
       const int j = start%nf;
-      val(start+j) = static_cast<double>(to[gstart+j]);
+      val(start) = static_cast<double>(to[gstart+j]);
     }
   );
   return nv*nf;
@@ -500,7 +500,7 @@ void PairMLIAPKokkos<DeviceType>::unpack_forward_comm_kokkos(
       const int i=start/nf;
       const int gstart=(first_up+i)*nf;
       const int j=start%nf;
-      to[gstart+j] = static_cast<CommType>(val(start+j));
+      to[gstart+j] = static_cast<CommType>(val(start));
     }
   );
 }
@@ -563,7 +563,7 @@ int PairMLIAPKokkos<DeviceType>::pack_reverse_comm_kokkos(int nv, int first_up,
       const int i = start/nf;
       const int gstart=(first_up+i)*nf;
       const int j = start%nf;
-      val(start+j) = static_cast<double>(to[gstart+j]);
+      val(start) = static_cast<double>(to[gstart+j]);
     }
   );
   return nv*nf;
@@ -630,8 +630,8 @@ void PairMLIAPKokkos<DeviceType>::unpack_reverse_comm_kokkos(int nv, DAT::tdual_
   Kokkos::parallel_for(nv*nf, KOKKOS_LAMBDA (int start) {
       const int i = start/nf;
       const int gstart=idx(i)*nf;
-      const int j=i%nf;
-      to[gstart+j] += static_cast<CommType>(val(start+j));
+      const int j=start%nf;
+      to[gstart+j] += static_cast<CommType>(val(start));
     }
   );
 }

src/KSPACE/remap.cpp

@@ -16,6 +16,7 @@
 
 #include <cstdlib>
 #include <cstring>
+#include <exception>
 #include <set>
 
 #define PACK_DATA FFT_SCALAR
@@ -226,13 +227,11 @@ struct remap_plan_3d *remap_3d_create_plan(
 
   // allocate memory for plan data struct
 
-  plan = (struct remap_plan_3d *) malloc(sizeof(struct remap_plan_3d));
-  if (plan == nullptr) return nullptr;
-
-  // zero out entire plan data structure including all pointers and set flags
-  memset(plan, 0, sizeof(struct remap_plan_3d));
-  plan->usecollective = usecollective;
-  plan->usenonblocking = usenonblocking;
+  try {
+    plan = new remap_plan_3d(usecollective, usenonblocking);
+  } catch (std::bad_alloc &) {
+    return nullptr;
+  }
 
   // store parameters in local data structs
 
@@ -264,14 +263,14 @@ struct remap_plan_3d *remap_3d_create_plan(
 
   inarray = (struct extent_3d *) malloc(nprocs*sizeof(struct extent_3d));
   if (inarray == nullptr) {
-    free(plan);
+    delete plan;
     return nullptr;
   }
 
   outarray = (struct extent_3d *) malloc(nprocs*sizeof(struct extent_3d));
   if (outarray == nullptr) {
     free(inarray);
-    free(plan);
+    delete plan;
     return nullptr;
   }
 
@@ -310,12 +309,7 @@ struct remap_plan_3d *remap_3d_create_plan(
       if (plan->send_offset == nullptr || plan->send_size == nullptr ||
           plan->send_proc == nullptr || plan->packplan == nullptr ||
           (plan->usenonblocking && (plan->isend_reqs == nullptr)) || plan->send_bufloc == nullptr) {
-        if (plan->send_offset) free(plan->send_offset);
-        if (plan->send_size) free(plan->send_size);
-        if (plan->packplan) free(plan->packplan);
-        if (plan->isend_reqs) free(plan->isend_reqs);
-        if (plan->send_proc) free(plan->send_bufloc);
-        free(plan);
+        delete plan;
         return nullptr;
       }
     }
@@ -350,17 +344,7 @@ struct remap_plan_3d *remap_3d_create_plan(
       if (plan->recv_offset == nullptr || plan->recv_size == nullptr ||
           plan->recv_proc == nullptr || plan->recv_bufloc == nullptr ||
           plan->request == nullptr || plan->unpackplan == nullptr) {
-        if (plan->send_offset) free(plan->send_offset);
-        if (plan->send_size) free(plan->send_size);
-        if (plan->packplan) free(plan->packplan);
-        if (plan->isend_reqs) free(plan->isend_reqs);
-        if (plan->send_proc) free(plan->send_bufloc);
-        if (plan->recv_offset) free(plan->recv_offset);
-        if (plan->recv_size) free(plan->recv_size);
-        if (plan->recv_proc) free(plan->recv_proc);
-        if (plan->request) free(plan->request);
-        if (plan->unpackplan) free(plan->unpackplan);
-        free(plan);
+        delete plan;
         return nullptr;
       }
     }
@@ -478,7 +462,7 @@ struct remap_plan_3d *remap_3d_create_plan(
     if (size) {
       plan->sendbuf = (FFT_SCALAR*) malloc(sizeof(FFT_SCALAR) * size);
       if (plan->sendbuf == nullptr) {
-        free(plan);
+        delete plan;
         return nullptr;
       }
     }
@@ -490,8 +474,7 @@ struct remap_plan_3d *remap_3d_create_plan(
       if (nrecv > 0) {
         plan->scratch = (FFT_SCALAR*) malloc(sizeof(FFT_SCALAR) * nqty*out.isize*out.jsize*out.ksize);
         if (plan->scratch == nullptr) {
-          if (plan->sendbuf) free(plan->sendbuf);
-          free(plan);
+          delete plan;
           return nullptr;
         }
       }
@@ -584,12 +567,7 @@ struct remap_plan_3d *remap_3d_create_plan(
       if (plan->send_offset == nullptr || plan->send_size == nullptr ||
           plan->sendcnts == nullptr || plan->sdispls == nullptr ||
           plan->packplan == nullptr) {
-        if (plan->send_offset) free(plan->send_offset);
-        if (plan->send_size) free(plan->send_size);
-        if (plan->sendcnts) free(plan->sendcnts);
-        if (plan->sdispls) free(plan->sdispls);
-        if (plan->packplan) free(plan->packplan);
-        free(plan);
+        delete plan;
         return nullptr;
       }
 
@@ -630,17 +608,7 @@ struct remap_plan_3d *remap_3d_create_plan(
       if (plan->recv_offset == nullptr || plan->recv_size == nullptr ||
           plan->rcvcnts == nullptr || plan->rdispls == nullptr ||
           plan->unpackplan == nullptr) {
-        if (plan->send_offset) free(plan->send_offset);
-        if (plan->send_size) free(plan->send_size);
-        if (plan->sendcnts) free(plan->sendcnts);
-        if (plan->sdispls) free(plan->sdispls);
-        if (plan->packplan) free(plan->packplan);
-        if (plan->recv_offset) free(plan->recv_offset);
-        if (plan->recv_size) free(plan->recv_size);
-        if (plan->rcvcnts) free(plan->rcvcnts);
-        if (plan->rdispls) free(plan->rdispls);
-        if (plan->unpackplan) free(plan->unpackplan);
-        free(plan);
+        delete plan;
         return nullptr;
       }
     }
@@ -748,7 +716,7 @@ struct remap_plan_3d *remap_3d_create_plan(
       if (nrecv > 0) {
         plan->scratch = (FFT_SCALAR*) malloc(nqty*out.isize*out.jsize*out.ksize*sizeof(FFT_SCALAR));
         if (plan->scratch == nullptr) {
-          free(plan);
+          delete plan;
           return nullptr;
         }
       }
@@ -796,34 +764,9 @@ void remap_3d_destroy_plan(struct remap_plan_3d *plan)
   if (!((plan->usecollective) && (plan->commringlen == 0)))
     MPI_Comm_free(&plan->comm);
 
-  // free allocated buffers
-#define SAFE_FREE(ptr) if (ptr) free(ptr)
-
-  SAFE_FREE(plan->commringlist);
-  SAFE_FREE(plan->isend_reqs);
-  SAFE_FREE(plan->packplan);
-  SAFE_FREE(plan->rcvcnts);
-  SAFE_FREE(plan->rdispls);
-  SAFE_FREE(plan->recv_bufloc);
-  SAFE_FREE(plan->recv_offset);
-  SAFE_FREE(plan->recv_proc);
-  SAFE_FREE(plan->recv_size);
-  SAFE_FREE(plan->request);
-  SAFE_FREE(plan->scratch);
-  SAFE_FREE(plan->sdispls);
-  SAFE_FREE(plan->send_bufloc);
-  SAFE_FREE(plan->send_offset);
-  SAFE_FREE(plan->send_proc);
-  SAFE_FREE(plan->send_size);
-  SAFE_FREE(plan->sendbuf);
-  SAFE_FREE(plan->sendcnts);
-  SAFE_FREE(plan->unpackplan);
-
-#undef SAFE_FREE
-
   // free the plan itself
 
-  free(plan);
+  delete plan;
 }
 
 /* ----------------------------------------------------------------------
@@ -854,3 +797,48 @@ int remap_3d_collide(struct extent_3d *block1, struct extent_3d *block2,
 
   return 1;
 }
+
+// clang-format on
+/* 3d remap plan custom constructor. must make certain all pointers are initialized to null */
+
+remap_plan_3d::remap_plan_3d(int _usecollective, int _usenonblocking) :
+    sendbuf(nullptr), scratch(nullptr), pack(nullptr), unpack(nullptr), send_offset(nullptr),
+    send_size(nullptr), send_proc(nullptr), send_bufloc(nullptr), isend_reqs(nullptr),
+    packplan(nullptr), recv_offset(nullptr), recv_size(nullptr), recv_proc(nullptr),
+    recv_bufloc(nullptr), request(nullptr), unpackplan(nullptr), commringlist(nullptr),
+    sendcnts(nullptr), rcvcnts(nullptr), sdispls(nullptr), rdispls(nullptr)
+{
+  usecollective = _usecollective;
+  usenonblocking = _usenonblocking;
+  nrecv = nsend = self = memory = usecollective = usenonblocking = commringlen = 0;
+  comm = MPI_COMM_NULL;
+}
+
+/* 3d remap plan destructor. free all allocated storage */
+remap_plan_3d::~remap_plan_3d()
+{
+  // free any allocated (= non-null) buffers
+#define SAFE_FREE(ptr) \
+  if (ptr) free(ptr)
+
+  SAFE_FREE(sendbuf);
+  SAFE_FREE(scratch);
+  SAFE_FREE(send_offset);
+  SAFE_FREE(send_size);
+  SAFE_FREE(send_proc);
+  SAFE_FREE(send_bufloc);
+  SAFE_FREE(isend_reqs);
+  SAFE_FREE(packplan);
+  SAFE_FREE(recv_offset);
+  SAFE_FREE(recv_size);
+  SAFE_FREE(recv_proc);
+  SAFE_FREE(recv_bufloc);
+  SAFE_FREE(request);
+  SAFE_FREE(unpackplan);
+  SAFE_FREE(commringlist);
+  SAFE_FREE(sendcnts);
+  SAFE_FREE(rcvcnts);
+  SAFE_FREE(rdispls);
+  SAFE_FREE(sdispls);
+#undef SAFE_FREE
+}

src/KSPACE/remap.h

@@ -18,6 +18,15 @@
 // details of how to do a 3d remap
 
 struct remap_plan_3d {
+  remap_plan_3d(int, int);
+  ~remap_plan_3d();
+
+  remap_plan_3d() = delete;
+  remap_plan_3d(const remap_plan_3d &) = delete;
+  remap_plan_3d(remap_plan_3d &&) = delete;
+  remap_plan_3d &operator=(const remap_plan_3d &) = delete;
+  remap_plan_3d &operator=(remap_plan_3d &&) = delete;
+
   FFT_SCALAR *sendbuf;    // buffer for MPI sends
   FFT_SCALAR *scratch;    // scratch buffer for MPI recvs
   void (*pack)(FFT_SCALAR *, FFT_SCALAR *, struct pack_plan_3d *);
@@ -45,10 +54,10 @@ struct remap_plan_3d {
   int usenonblocking;                 // if using point-to-point MPI, use MPI_Isend
   int commringlen;                    // length of commringlist
   int *commringlist;                  // ranks on communication ring of this plan
-  int *sendcnts;                    // # of elements in send buffer for each rank
-  int *rcvcnts;                     // # of elements in recv buffer for each rank
-  int *sdispls;                     // extraction location in send buffer for each rank
-  int *rdispls;                     // extraction location in recv buffer for each rank
+  int *sendcnts;                      // # of elements in send buffer for each rank
+  int *rcvcnts;                       // # of elements in recv buffer for each rank
+  int *sdispls;                       // extraction location in send buffer for each rank
+  int *rdispls;                       // extraction location in recv buffer for each rank
 };
 
 // collision between 2 regions

src/pointers.h

@@ -102,8 +102,8 @@ class Pointers {
   Pointers() = delete;
   Pointers(const Pointers &) = default;
   Pointers(Pointers &&) = delete;
-  Pointers & operator=(const Pointers&) = delete;
-  Pointers & operator=(Pointers&&) = delete;
+  Pointers &operator=(const Pointers &) = delete;
+  Pointers &operator=(Pointers &&) = delete;
 
  protected:
   LAMMPS *lmp;
@@ -133,6 +133,6 @@ class Pointers {
   class Python *&python;
 };
 
-}
+}    // namespace LAMMPS_NS
 
 #endif