Bugfix

abkein · Feb 9, 2025 · 2c72fff · 2c72fff
1 parent 816a1a4
commit 2c72fff
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Showing 3 changed files with 35 additions and 4 deletions.
diff --git a/src/compute_cluster_size_ext.cpp b/src/compute_cluster_size_ext.cpp
@@ -26,6 +26,7 @@
 #include <cstddef>
 #include <cstring>
 #include <utility>
+#include <algorithm>
 
 using namespace LAMMPS_NS;
 using namespace NUCC;
@@ -141,17 +142,22 @@ void ComputeClusterSizeExt::init()
     clusters.grow(memory, nloc, "size/cluster/ext:clusters");
     ns.grow(memory, 2 * nloc, "size/cluster/ext:ns");
     monomers.grow(memory, nloc, "size/cluster/ext:monomers");
-    clusters.reset();
-    ns.reset();
     monomers.reset();
+    ns.reset_unsafe<int>(0);
+    // clusters.reset();
+    for (int i = 0; i < nloc; ++i) {
+      clusters[i] = cluster_data();
+    }
   }
 
   if (ns.empty() || clusters.empty() || monomers.empty()) { error->one(FLERR, "{}: Inconsistent arrays state", style); }
 
   if ((gathered.empty()) || (natom_loc < atom->natoms)) {
     natom_loc = static_cast<bigint>(static_cast<long double>(atom->natoms) * LMP_NUCC_ALLOC_COEFF);
     gathered.grow(memory, natom_loc, "size/cluster/ext:gathered");
-    gathered.reset();
+    // gathered.reset();
+    gathered.reset_unsafe<int>(0);
+    // for (int i = 0; i < natom_loc; ++i) { gathered[i] = cldata(); }
   }
 
   if ((peratom_size.empty()) || (nloc_peratom < atom->nlocal)) {
@@ -192,6 +198,12 @@ void ComputeClusterSizeExt::compute_vector()
     clusters.grow(memory, nloc, "size/cluster/ext:clusters");
     ns.grow(memory, 2 * nloc, "size/cluster/ext:ns");
     monomers.grow(memory, nloc, "size/cluster/ext:monomers");
+    monomers.reset();
+    ns.reset_unsafe<int>(0);
+    // clusters.reset();
+    for (int i = 0; i < nloc; ++i) {
+      clusters[i] = cluster_data();
+    }
   }
 
   // Sort atom IDs by cluster IDs
@@ -251,7 +263,8 @@ void ComputeClusterSizeExt::compute_vector()
   if (tcon > natom_loc) {
     natom_loc = static_cast<int>(tcon * LMP_NUCC_ALLOC_COEFF);
     gathered.grow(memory, natom_loc, "gathered");
-    gathered.reset();
+    // gathered.reset();
+    gathered.reset_unsafe<int>(0);
   }
 
   // communicate about local cluster sizes
@@ -277,6 +290,7 @@ void ComputeClusterSizeExt::compute_vector()
     nloc_peratom = static_cast<int>(atom->nlocal * LMP_NUCC_ALLOC_COEFF);
     peratom_size.grow(memory, nloc_peratom, "size/cluster/ext:peratom");
     peratom_size.reset();
+    peratom_size.reset();
     vector_atom = peratom_size.data();
   }
 

diff --git a/src/nucc_cluster_data.hpp b/src/nucc_cluster_data.hpp
@@ -6,6 +6,7 @@
 namespace NUCC {
 
 struct cluster_data {
+  cluster_data() {}
   explicit cluster_data(const int _clid) : clid(_clid) {}
 
   // void rearrange() noexcept { ::memcpy(_atoms + l_size, _ghost, nghost * sizeof(int)); }

diff --git a/src/nucc_cspan.hpp b/src/nucc_cspan.hpp
@@ -198,6 +198,22 @@ class cspan {
     if (!span_.empty()) { std::fill_n(span_.data(), span_.size(), zero_value<T>()); }
   }
 
+  template<typename U>
+  inline void reset_unsafe(const U& value)
+    requires(!std::is_const_v<T>)
+  {
+    static_assert(sizeof(T) % sizeof(U) == 0, "Object size is not multiple of target value size");
+    if (!span_.empty()) { std::fill(reinterpret_cast<U*>(span_.data()), reinterpret_cast<U*>(span_.data() + span_.size()), value); }
+  }
+
+  template<typename U>
+  inline void reset_unsafe(U&& value)
+    requires(!std::is_const_v<T>)
+  {
+    static_assert(sizeof(T) % sizeof(U) == 0, "Object size is not multiple of target value size");
+    if (!span_.empty()) { std::fill(reinterpret_cast<std::remove_const_t<U>*>(span_.data()), reinterpret_cast<std::remove_const_t<U>*>(span_.data() + span_.size()), value); }
+  }
+
   inline constexpr std::size_t memory_usage() const noexcept { return size() * sizeof(T) + sizeof(std::size_t) + sizeof(T *); }
 
  private: