Update Kokkos library in LAMMPS to v4.5.1

lib/kokkos/CHANGELOG.md

@@ -1,5 +1,16 @@
 # CHANGELOG
 
+## 4.5.01
+
+[Full Changelog](https://github.com/kokkos/kokkos/compare/4.5.00...4.5.01)
+
+### Bug Fixes
+
+* Fix re-builds after cleaning the binary tree when doing `add_subdirectory` on the Kokkos source [\#7557](https://github.com/kokkos/kokkos/pull/7557)
+* Update mdspan to include fix for submdspan and bracket operator with clang 15&16 [\#7559](https://github.com/kokkos/kokkos/pull/7559)
+* Fix DynRankView performance regression by re-introducing shortcut operator() impls [\#7606](https://github.com/kokkos/kokkos/pull/7606)
+* Add missing MI300A (`GFX942_APU`) option to Makefile build-system
+
 ## 4.5.00
 
 [Full Changelog](https://github.com/kokkos/kokkos/compare/4.4.01...4.5.00)

lib/kokkos/CMakeLists.txt

@@ -149,7 +149,7 @@ endif()
 
 set(Kokkos_VERSION_MAJOR 4)
 set(Kokkos_VERSION_MINOR 5)
-set(Kokkos_VERSION_PATCH 0)
+set(Kokkos_VERSION_PATCH 1)
 set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}")
 message(STATUS "Kokkos version: ${Kokkos_VERSION}")
 math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}")

lib/kokkos/Makefile.kokkos

@@ -1,6 +1,6 @@
 # Default settings common options.
 
-#LAMMPS specific settings:
+#SPARTA specific settings:
 ifndef KOKKOS_PATH
   KOKKOS_PATH=../../lib/kokkos
 endif
@@ -12,7 +12,7 @@ endif
 
 KOKKOS_VERSION_MAJOR = 4
 KOKKOS_VERSION_MINOR = 5
-KOKKOS_VERSION_PATCH = 0
+KOKKOS_VERSION_PATCH = 1
 KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc)
 
 # Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial
@@ -23,7 +23,7 @@ KOKKOS_DEVICES ?= "OpenMP"
 # NVIDIA:   Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75,Ampere80,Ampere86,Ada89,Hopper90
 # ARM:      ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2,A64FX,ARMv9-Grace
 # IBM:      Power8,Power9
-# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100,AMD_GFX1103
+# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX942_APU,AMD_GFX1030,AMD_GFX1100,AMD_GFX1103
 # AMD-CPUS: AMDAVX,Zen,Zen2,Zen3
 # Intel-GPUs: Intel_Gen,Intel_Gen9,Intel_Gen11,Intel_Gen12LP,Intel_DG1,Intel_XeHP,Intel_PVC
 KOKKOS_ARCH ?= ""
@@ -464,6 +464,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX90A), 0)
 endif
 KOKKOS_INTERNAL_USE_ARCH_AMD_GFX940 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX940)
 KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX942)
+KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942_APU := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX942_APU)
 KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1030 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX1030)
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1030), 0)
   KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1030 := $(call kokkos_has_string,$(KOKKOS_ARCH),NAVI1030)
@@ -478,6 +479,7 @@ KOKKOS_INTERNAL_USE_ARCH_AMD := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX9
                                               + $(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX90A)  \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX940)  \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942) \
+                                              + $(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942_APU) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1030) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100) \
                                               + $(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103))
@@ -1206,6 +1208,11 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942), 1)
   tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU \"gfx942\"")
   KOKKOS_INTERNAL_AMD_ARCH_FLAG := --offload-arch=gfx942
 endif
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942_APU), 1)
+  tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GFX942_APU")
+  tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU \"gfx942\"")
+  KOKKOS_INTERNAL_AMD_ARCH_FLAG := --offload-arch=gfx942
+endif
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1030), 1)
   tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GFX1030")
   tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU \"gfx1030\"")

lib/kokkos/README.md

@@ -30,12 +30,12 @@ To start learning about Kokkos:
 
 The latest release of Kokkos can be obtained from the [GitHub releases page](https://github.com/kokkos/kokkos/releases/latest).
 
-The current release is [4.5.00](https://github.com/kokkos/kokkos/releases/tag/4.5.00).
+The current release is [4.5.01](https://github.com/kokkos/kokkos/releases/tag/4.5.01).
 
 ```bash
-curl -OJ -L https://github.com/kokkos/kokkos/releases/download/4.5.00/kokkos-4.5.00.tar.gz
+curl -OJ -L https://github.com/kokkos/kokkos/releases/download/4.5.01/kokkos-4.5.01.tar.gz
 # Or with wget
-wget https://github.com/kokkos/kokkos/releases/download/4.5.00/kokkos-4.5.00.tar.gz
+wget https://github.com/kokkos/kokkos/releases/download/4.5.01/kokkos-4.5.01.tar.gz
 ```
 
 To clone the latest development version of Kokkos from GitHub:

lib/kokkos/cmake/build_env_info.cmake

@@ -4,7 +4,7 @@ find_package(Git QUIET)
 
 set(CURRENT_LIST_DIR ${CMAKE_CURRENT_LIST_DIR})
 set(pre_configure_dir ${CMAKE_CURRENT_LIST_DIR})
-set(post_configure_dir ${CMAKE_BINARY_DIR}/generated)
+set(post_configure_dir ${CMAKE_CURRENT_BINARY_DIR}/generated)
 
 set(pre_configure_file ${pre_configure_dir}/Kokkos_Version_Info.cpp.in)
 set(post_configure_file ${post_configure_dir}/Kokkos_Version_Info.cpp)
@@ -105,7 +105,7 @@ function(check_git_setup)
                            ${CURRENT_LIST_DIR}/build_env_info.cmake BYPRODUCTS ${post_configure_file}
   )
 
-  add_library(impl_git_version ${CMAKE_BINARY_DIR}/generated/Kokkos_Version_Info.cpp)
+  add_library(impl_git_version ${CMAKE_CURRENT_BINARY_DIR}/generated/Kokkos_Version_Info.cpp)
   target_include_directories(impl_git_version PUBLIC ${CMAKE_BINARY_DIR}/generated)
   target_compile_features(impl_git_version PRIVATE cxx_raw_string_literals)
   add_dependencies(impl_git_version AlwaysCheckGit)

lib/kokkos/containers/src/Kokkos_DynRankView.hpp

@@ -524,7 +524,10 @@ class DynRankView : private View<DataType*******, Properties...> {
         std::is_same_v<typename traits::array_layout, Kokkos::LayoutStride>,
 
     is_default_map = std::is_void_v<typename traits::specialize> &&
-                     (is_layout_left || is_layout_right || is_layout_stride)
+                     (is_layout_left || is_layout_right || is_layout_stride),
+
+    is_default_access =
+        is_default_map && std::is_same_v<reference_type, element_type&>
   };
 
 // Bounds checking macros
@@ -574,12 +577,134 @@ class DynRankView : private View<DataType*******, Properties...> {
   using view_type::stride_7;            // FIXME: not tested
   using view_type::use_count;
 
+#ifdef KOKKOS_ENABLE_CUDA
   KOKKOS_FUNCTION reference_type
   operator()(index_type i0 = 0, index_type i1 = 0, index_type i2 = 0,
              index_type i3 = 0, index_type i4 = 0, index_type i5 = 0,
              index_type i6 = 0) const {
     return view_type::operator()(i0, i1, i2, i3, i4, i5, i6);
   }
+#else
+  // Adding shortcut operators for rank-0 to rank-3 for default layouts
+  // and access modalities.
+  // This removes performance overhead for always using rank-7 mapping.
+  // See https://github.com/kokkos/kokkos/issues/7604
+  // When boundschecking is enabled we still go through the underlying
+  // rank-7 View to leverage the error checks there.
+
+  KOKKOS_FUNCTION reference_type operator()() const {
+#ifdef KOKKOS_ENABLE_DEBUG
+    if (rank() != 0u)
+      Kokkos::abort(
+          "DynRankView rank 0 operator() called with invalid number of "
+          "arguments.");
+#endif
+#ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
+    if constexpr (is_default_access) {
+      return view_type::data()[0];
+    } else
+#endif
+      return view_type::operator()(0, 0, 0, 0, 0, 0, 0);
+  }
+
+  KOKKOS_FUNCTION reference_type operator()(index_type i0) const {
+#ifdef KOKKOS_ENABLE_DEBUG
+    // FIXME: Should be equal, only access(...) allows mismatch of rank and
+    // index args
+    if (rank() > 1u)
+      Kokkos::abort(
+          "DynRankView rank 1 operator() called with invalid number of "
+          "arguments.");
+#endif
+#ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
+    if constexpr (is_default_access) {
+      if constexpr (is_layout_stride) {
+        return view_type::data()[i0 * view_type::stride(0)];
+      } else {
+        return view_type::data()[i0];
+      }
+    } else
+#endif
+      return view_type::operator()(i0, 0, 0, 0, 0, 0, 0);
+#if defined KOKKOS_COMPILER_INTEL ||                                  \
+    (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \
+     !defined(KOKKOS_COMPILER_MSVC))
+    __builtin_unreachable();
+#endif
+  }
+
+  KOKKOS_FUNCTION reference_type operator()(index_type i0,
+                                            index_type i1) const {
+#ifdef KOKKOS_ENABLE_DEBUG
+    // FIXME: Should be equal, only access(...) allows mismatch of rank and
+    // index args
+    if (rank() > 2u)
+      Kokkos::abort(
+          "DynRankView rank 2 operator() called with invalid number of "
+          "arguments.");
+#endif
+#ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
+    if constexpr (is_default_access) {
+      if constexpr (is_layout_left) {
+        return view_type::data()[i0 + i1 * view_type::stride(1)];
+      } else if constexpr (is_layout_right) {
+        return view_type::data()[i0 * view_type::extent(1) + i1];
+      } else {
+        return view_type::data()[i0 * view_type::stride(0) +
+                                 i1 * view_type::stride(1)];
+      }
+    } else
+#endif
+      return view_type::operator()(i0, i1, 0, 0, 0, 0, 0);
+#if defined KOKKOS_COMPILER_INTEL ||                                  \
+    (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \
+     !defined(KOKKOS_COMPILER_MSVC))
+    __builtin_unreachable();
+#endif
+  }
+
+  KOKKOS_FUNCTION reference_type operator()(index_type i0, index_type i1,
+                                            index_type i2) const {
+#ifdef KOKKOS_ENABLE_DEBUG
+    // FIXME: Should be equal, only access(...) allows mismatch of rank and
+    // index args
+    if (rank() > 3u)
+      Kokkos::abort(
+          "DynRankView rank 3 operator() called with invalid number of "
+          "arguments.");
+#endif
+#ifndef KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
+    if constexpr (is_default_access) {
+      if constexpr (is_layout_left) {
+        return view_type::data()[i0 + view_type::stride(1) *
+                                          (i1 + i2 * view_type::extent(1))];
+      } else if constexpr (is_layout_right) {
+        return view_type::data()[(i0 * view_type::extent(1) + i1) *
+                                     view_type::extent(2) +
+                                 i2];
+      } else {
+        return view_type::data()[i0 * view_type::stride(0) +
+                                 i1 * view_type::stride(1) +
+                                 i2 * view_type::stride(2)];
+      }
+    } else
+#endif
+      return view_type::operator()(i0, i1, i2, 0, 0, 0, 0);
+#if defined KOKKOS_COMPILER_INTEL ||                                  \
+    (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \
+     !defined(KOKKOS_COMPILER_MSVC))
+    __builtin_unreachable();
+#endif
+  }
+
+  KOKKOS_FUNCTION reference_type operator()(index_type i0, index_type i1,
+                                            index_type i2, index_type i3,
+                                            index_type i4 = 0,
+                                            index_type i5 = 0,
+                                            index_type i6 = 0) const {
+    return view_type::operator()(i0, i1, i2, i3, i4, i5, i6);
+  }
+#endif
 
 // This is an accomodation for Phalanx, that is usint the operator[] to access
 // all elements in a linear fashion even when the rank is not 1

lib/kokkos/core/unit_test/TestAtomicViews.hpp

@@ -1065,13 +1065,9 @@ T AndEqualAtomicViewCheck(const int64_t input_length) {
   const int64_t N = input_length;
   T result[2]     = {1};
   for (int64_t i = 0; i < N; ++i) {
-    if (N % 2 == 0) {
+    int64_t idx = N % 2;
-      result[0] &= (T)i;
+    result[idx] &= (T)i;
-    } else {
-      result[1] &= (T)i;
-    }
   }
-
   return (result[0]);
 }
 

lib/kokkos/core/unit_test/TestViewBadAlloc.hpp

@@ -66,6 +66,12 @@ TEST(TEST_CATEGORY, view_bad_alloc) {
   }
 #endif
 
+#if defined(_WIN32) && defined(KOKKOS_ENABLE_CUDA)
+  if (std::is_same_v<ExecutionSpace, Kokkos::Cuda>) {
+    GTEST_SKIP() << "MSVC/CUDA segfaults when allocating too much memory";
+  }
+#endif
+
   test_view_bad_alloc<MemorySpace>();
 
   constexpr bool execution_space_is_device =

lib/kokkos/master_history.txt

@@ -40,3 +40,4 @@ tag:  4.3.01     date: 05:07:2024    master: 486cc745    release: 262d2d6e
 tag:  4.4.00     date: 08:08:2024    master: 6ecdf605    release: 6068673c
 tag:  4.4.01     date: 09:12:2024    master: 08ceff92    release: 2d60c039
 tag:  4.5.00     date: 11:11:2024    master: 15dc143e    release: 5164f2f6
+tag:  4.5.01     date: 12:19:2024    master: 09e775bf    release: e0d656f9

lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/config.hpp

@@ -240,7 +240,13 @@ static_assert(_MDSPAN_CPLUSPLUS >= MDSPAN_CXX_STD_14, "mdspan requires C++14 or
 
 #ifndef MDSPAN_USE_BRACKET_OPERATOR
 #  if defined(__cpp_multidimensional_subscript)
-#    define MDSPAN_USE_BRACKET_OPERATOR 1
+// The following if/else is necessary to workaround a clang issue
+// relative to using a parameter pack inside a bracket operator in C++2b/C++23 mode
+#    if defined(_MDSPAN_COMPILER_CLANG) && ((__clang_major__ == 15) || (__clang_major__ == 16))
+#      define MDSPAN_USE_BRACKET_OPERATOR 0
+#    else
+#      define MDSPAN_USE_BRACKET_OPERATOR 1
+#    endif
 #  else
 #    define MDSPAN_USE_BRACKET_OPERATOR 0
 #  endif

lib/kokkos/tpls/mdspan/include/experimental/__p2630_bits/submdspan_mapping.hpp

@@ -252,7 +252,7 @@ layout_left::mapping<Extents>::submdspan_mapping_impl(
                         *this, inv_map,
 // HIP needs deduction guides to have markups so we need to be explicit
 // NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have
-// the issue But Clang-CUDA also doesn't accept the use of deduction guide so
+// the issue but Clang-CUDA also doesn't accept the use of deduction guide so
 // disable it for CUDA altogether
 #if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA)
                         detail::tuple<decltype(detail::stride_of(slices))...>{
@@ -330,7 +330,7 @@ MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_left_padded<PaddingValue>::mapping<Extent
                         *this, inv_map,
 // HIP needs deduction guides to have markups so we need to be explicit
 // NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have
-// the issue But Clang-CUDA also doesn't accept the use of deduction guide so
+// the issue but Clang-CUDA also doesn't accept the use of deduction guide so
 // disable it for CUDA alltogether
 #if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA)
                         MDSPAN_IMPL_STANDARD_NAMESPACE::detail::tuple<decltype(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::stride_of(slices))...>{
@@ -485,7 +485,7 @@ layout_right::mapping<Extents>::submdspan_mapping_impl(
                         *this, inv_map,
 // HIP needs deduction guides to have markups so we need to be explicit
 // NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have
-// the issue But Clang-CUDA also doesn't accept the use of deduction guide so
+// the issue but Clang-CUDA also doesn't accept the use of deduction guide so
 // disable it for CUDA altogether
 #if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA)
                         MDSPAN_IMPL_STANDARD_NAMESPACE::detail::tuple<decltype(detail::stride_of(slices))...>{
@@ -555,7 +555,7 @@ MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_right_padded<PaddingValue>::mapping<Exten
                         *this, inv_map,
 // HIP needs deduction guides to have markups so we need to be explicit
 // NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have
-// the issue But Clang-CUDA also doesn't accept the use of deduction guide so
+// the issue but Clang-CUDA also doesn't accept the use of deduction guide so
 // disable it for CUDA alltogether
 #if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA)
                         MDSPAN_IMPL_STANDARD_NAMESPACE::detail::tuple<decltype(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::stride_of(slices))...>{
@@ -603,12 +603,11 @@ layout_stride::mapping<Extents>::submdspan_mapping_impl(
                       *this, inv_map,
 // HIP needs deduction guides to have markups so we need to be explicit
 // NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have
-// the issue
+// the issue but Clang-CUDA also doesn't accept the use of deduction guide so
-#if defined(_MDSPAN_HAS_HIP) ||                                                \
+// disable it for CUDA alltogether
-    (defined(__NVCC__) &&                                                      \
+#if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA)
-     (__CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__ * 10) < 1120)
                       MDSPAN_IMPL_STANDARD_NAMESPACE::detail::tuple<decltype(detail::stride_of(slices))...>(
-                          detail::stride_of(slices)...).values)),
+                          detail::stride_of(slices)...)).values),
 #else
                       MDSPAN_IMPL_STANDARD_NAMESPACE::detail::tuple(detail::stride_of(slices)...)).values),
 #endif