Simplify the CMake ROCm detection

.ci/daint.cscs.ch/cray.build.sh

@@ -13,7 +13,7 @@ set -o errexit
 set -o nounset
 set -o pipefail
 
-module load daint-gpu cudatoolkit CMake/3.14.5
+module load daint-gpu cudatoolkit CMake/3.18.4
 module unload cray-libsci_acc
 # make sure a recent GCC is available as NVCC backend:
 #   nvcc does not automatically use Cray's CC as backend

.ci/daint.cscs.ch/cray.test.sh

@@ -13,7 +13,7 @@ set -o errexit
 set -o nounset
 set -o pipefail
 
-module load daint-gpu cudatoolkit CMake/3.14.5
+module load daint-gpu cudatoolkit CMake/3.18.4
 module unload cray-libsci_acc
 module list
 

.ci/daint.cscs.ch/gnu.build.sh

@@ -14,7 +14,7 @@ set -o nounset
 set -o pipefail
 
 module swap PrgEnv-cray PrgEnv-gnu
-module load daint-gpu cudatoolkit CMake/3.14.5
+module load daint-gpu cudatoolkit CMake/3.18.4
 module unload cray-libsci_acc
 module list
 

.ci/daint.cscs.ch/gnu.test.sh

@@ -14,7 +14,7 @@ set -o nounset
 set -o pipefail
 
 module swap PrgEnv-cray PrgEnv-gnu
-module load daint-gpu cudatoolkit CMake/3.14.5
+module load daint-gpu cudatoolkit CMake/3.18.4
 module unload cray-libsci_acc
 module list
 

.ci/daint.cscs.ch/intel.build.sh

@@ -14,7 +14,7 @@ set -o nounset
 set -o pipefail
 
 module swap PrgEnv-cray PrgEnv-intel
-module load daint-gpu cudatoolkit CMake/3.14.5
+module load daint-gpu cudatoolkit CMake/3.18.4
 module unload cray-libsci_acc
 # make sure a recent GCC is available as NVCC backend:
 #   nvcc does not automatically use Cray's CC as backend

.ci/daint.cscs.ch/intel.test.sh

@@ -14,7 +14,7 @@ set -o nounset
 set -o pipefail
 
 module swap PrgEnv-cray PrgEnv-intel
-module load daint-gpu cudatoolkit CMake/3.14.5
+module load daint-gpu cudatoolkit CMake/3.18.4
 module unload cray-libsci_acc
 module list
 

.ci/daint.cscs.ch/ocl.build.sh

@@ -14,7 +14,7 @@ set -o nounset
 set -o pipefail
 
 module swap PrgEnv-cray PrgEnv-gnu
-module load daint-gpu cudatoolkit CMake/3.14.5
+module load daint-gpu cudatoolkit CMake/3.18.4
 module unload cray-libsci_acc
 module list
 

.ci/daint.cscs.ch/ocl.test.sh

@@ -14,7 +14,7 @@ set -o nounset
 set -o pipefail
 
 module swap PrgEnv-cray PrgEnv-gnu
-module load daint-gpu cudatoolkit CMake/3.14.5
+module load daint-gpu cudatoolkit CMake/3.18.4
 module unload cray-libsci_acc
 module list
 

.github/workflows/testing-linux.yml

@@ -103,6 +103,8 @@ jobs:
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_ACCEL=hip \
           -DWITH_GPU=Mi50 \
+          -DWITH_EXAMPLES=ON \
+          -DCMAKE_PREFIX_PATH=/opt/rocm \
           ..
     - name: Build
       run: cmake --build build -- --verbose

.gitignore

@@ -223,3 +223,5 @@ tags
 .tags
 
 # End of https://www.gitignore.io/api/vim,emacs,python,fortran
+
+spack-*

CMakeLists.txt

@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.12)
+cmake_minimum_required(VERSION 3.17)
 
 # include our cmake snippets
 set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
@@ -152,8 +152,6 @@ endif ()
 # =================================== MPI
 if (USE_MPI)
   get_property(REQUIRED_MPI_COMPONENTS GLOBAL PROPERTY ENABLED_LANGUAGES)
-  list(REMOVE_ITEM REQUIRED_MPI_COMPONENTS CUDA) # CUDA does not have an MPI
-                                                 # component
   if (NOT CMAKE_CROSSCOMPILING) # when cross compiling, assume the users know
                                 # what they are doing
     set(MPI_DETERMINE_LIBRARY_VERSION TRUE)
@@ -183,24 +181,18 @@ endif ()
 
 # =================================== SMM (Small Matrix-Matrix multiplication)
 if (USE_SMM MATCHES "blas")
-  message("-- Using BLAS for Small Matrix Multiplication")
+  message(STATUS "Using BLAS for Small Matrix Multiplication")
 elseif (USE_SMM MATCHES "libxsmm")
-  if (LIBXSMM_FOUND)
-    message("-- Using LIBXSMM for Small Matrix Multiplication")
-  else ()
-    message(
-      FATAL_ERROR
-        "LIBXSMM is not found but requested (USE_SMM). "
-        "Please install PkgConfig, build LIBXSMM, and "
-        "set PKG_CONFIG_PATH=/path/to/libxsmm/lib")
-  endif ()
+  # rely on pkg-config in order to link against libxsmm
+  pkg_check_modules(deps REQUIRED IMPORTED_TARGET GLOBAL libxsmmf)
+  message(STATUS "Using libxsmm for Small Matrix Multiplication")
 else ()
   message(FATAL_ERROR "Unknown SMM library specified")
 endif ()
 
 # =================================== GPU backends
 if (USE_ACCEL MATCHES "opencl")
-  if (NOT LIBXSMM_FOUND)
+  if (NOT USE_SMM)
     message(
       FATAL_ERROR
         "LIBXSMM is not found but required for "
@@ -224,8 +216,9 @@ if (USE_ACCEL MATCHES "cuda|hip")
 endif ()
 
 if (USE_ACCEL MATCHES "cuda")
-  enable_language(CUDA)
-  if (CMAKE_CUDA_COMPILER_VERSION LESS 5.5)
+  find_package(CUDAToolkit REQUIRED)
+
+  if (CUDAToolkit_VERSION LESS 5.5)
     message(FATAL_ERROR "CUDA version >= 5.5 is required.")
   endif ()
 
@@ -237,43 +230,14 @@ if (USE_ACCEL MATCHES "cuda")
                   "Please choose from: ${SUPPORTED_CUDA_ARCHITECTURES}")
   endif ()
 
-  # assume that the backend compiler for nvcc understands the -std=c++11
-  set(CMAKE_CUDA_STANDARD 11)
-  set(CMAKE_CUDA_STANDARD_REQUIRED ON)
-
   # set cuda architecture number and compilation flags
   set(ACC_ARCH_NUMBER ${GPU_ARCH_NUMBER_${WITH_GPU}})
-  # TODO: use CMAKE_CUDA_RUNTIME_LIBRARY with CMake 3.17+ and CUDA_ARCHITECTURES
-  # with CMake 3.18+
-  string(APPEND CMAKE_CUDA_FLAGS " -arch=sm_${ACC_ARCH_NUMBER} --cudart static")
-  add_compile_definitions($<$<COMPILE_LANGUAGE:CUDA>:__CUDA>)
+
   message(STATUS "GPU target architecture: " ${WITH_GPU})
   message(STATUS "GPU architecture number: " ${ACC_ARCH_NUMBER})
   message(STATUS "GPU profiling enabled: " ${WITH_CUDA_PROFILING})
-
-  # =================================== BLAS on GPU backend
-  find_library(CUBLAS cublas HINT ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES})
-  if (NOT CUBLAS)
-    message(
-      FATAL_ERROR
-        "cuBLAS library not found but support required for DBCSR's CUDA backend"
-    )
-  else ()
-    message(STATUS "Found cuBLAS: ${CUBLAS}")
-  endif ()
-  if (WITH_CUDA_PROFILING)
-    find_library(
-      CUDA_NVTOOLSEXT nvToolsExt
-      PATHS ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES}
-      DOC "Building with CUDA profiling requires the nvToolsExt CUDA library"
-          REQUIRED)
-    message(STATUS "Found nvToolsExt: ${CUDA_NVTOOLSEXT}")
-  endif ()
-
 endif ()
 
-# inspired from
-# https://github.com/ROCm-Developer-Tools/HIP/tree/master/samples/2_Cookbook/12_cmake_hip_add_executable
 if (USE_ACCEL MATCHES "hip")
   # Make sure the GPU required is supported
   list(FIND SUPPORTED_HIP_ARCHITECTURES ${WITH_GPU} GPU_SUPPORTED)
@@ -283,20 +247,8 @@ if (USE_ACCEL MATCHES "hip")
                   "Please choose from: ${SUPPORTED_HIP_ARCHITECTURES}")
   endif ()
 
-  # Set path to HIP installation, include HIP cmake utilities
-  if (NOT DEFINED HIP_PATH)
-    if (NOT DEFINED ENV{HIP_PATH})
-      set(HIP_PATH
-          "/opt/rocm/hip"
-          CACHE PATH "Path to HIP installation")
-    else ()
-      set(HIP_PATH
-          $ENV{HIP_PATH}
-          CACHE PATH "Path to HIP installation")
-    endif ()
-  endif ()
-  set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${HIP_PATH}/cmake")
-
+  # ROCm is typically installed in /opt/rocm; otherwise let the user set
+  # ROCM_PATH as an environment variable or define.
   if (NOT DEFINED ROCM_PATH)
     if (NOT DEFINED ENV{ROCM_PATH})
       set(ROCM_PATH
@@ -309,60 +261,16 @@ if (USE_ACCEL MATCHES "hip")
     endif ()
   endif ()
 
-  # Find HIP package
-  find_package(HIP)
-  if (HIP_FOUND)
-    message(STATUS "Found HIP: " ${HIP_VERSION})
-  else ()
-    message(
-      FATAL_ERROR
-        "Could not find HIP. Ensure that HIP is either installed in /opt/rocm/hip or the variable HIP_PATH is set to point to the right location."
-    )
-  endif ()
-
-  # Find hiprtc library (adds support for JIT-ing in HIP)
-  find_library(ROCM_HIPRTC_LIB amdhip64 HINTS ${HIP_PATH}/lib)
-  if (NOT ROCM_HIPRTC_LIB)
-    message(
-      FATAL_ERROR "HIPRTC (HIP library for just-in-time compilation) not found")
-  endif ()
-  set(ENV{HIP_PATH} /opt/rocm/hip) # workaround bug in hiprtc.cpp
+  # Notice: this is not FindHIP.cmake for hip language support, but
+  # hip-config.cmake which contains targets like hip::host for jitting.
+  find_package(hip CONFIG REQUIRED HINTS ${ROCM_PATH})
 
-  # Set platform to compile for (NVIDIA-nvcc or ROCm-hcc) as well as
-  # corresponding architecture and flags adapted from:
-  # https://github.com/ROCmSoftwarePlatform/hipDNN/blob/master/CMakeLists.txt
-  execute_process(COMMAND ${HIP_PATH}/bin/hipconfig -P
-                  OUTPUT_VARIABLE HIP_PLATFORM)
-  message(STATUS "Compiling for platform: " ${HIP_PLATFORM})
-
-  # set appropriate compilation flags depending on platform
   set(ACC_ARCH_NUMBER ${GPU_ARCH_NUMBER_${WITH_GPU}})
-  set(HIP_HIPCC_FLAGS "${HIP_HIPCC_FLAGS} -D__HIP -O3")
-  if (${HIP_PLATFORM} STREQUAL "nvcc")
-    set(HIP_HIPCC_FLAGS
-        "${HIP_HIPCC_FLAGS} -std=c++11 -arch=sm_${ACC_ARCH_NUMBER} --cudart static"
-    )
-  else ()
-    set(HIP_HIPCC_FLAGS "${HIP_HIPCC_FLAGS} -fPIC")
-  endif ()
   message(STATUS "GPU target architecture: " ${WITH_GPU})
   message(STATUS "GPU architecture number: " ${ACC_ARCH_NUMBER})
-  message(STATUS "HIPCC flags: " ${HIP_HIPCC_FLAGS})
-  if (USE_OPENMP)
-    set(HIP_OpenMP_FLAGS "-L${ROCM_PATH}/llvm/lib -lomp")
-    message(STATUS "HIP OpenMP linking flags: ${HIP_OpenMP_FLAGS}")
-  endif ()
 
   # =================================== BLAS on GPU backend
-  find_library(HIPBLAS hipblas HINTS ${HIP_PATH}/../lib) # /opt/rocm/lib
-  if (NOT HIPBLAS)
-    message(
-      FATAL_ERROR
-        "hipBLAS library not found but support required for DBCSR's HIP backend"
-    )
-  else ()
-    message(STATUS "Found hipBLAS: ${HIPBLAS}")
-  endif ()
+  find_package(hipblas CONFIG REQUIRED HINTS ${ROCM_PATH})
 endif ()
 
 # =================================================================================================

cmake/CompilerConfiguration.cmake

@@ -41,7 +41,7 @@ Please open an issue at https://github.com/cp2k/dbcsr/issues with the reported c
 endif ()
 
 if (CMAKE_CXX_COMPILER_ID STREQUAL "GNU")
-  set(CMAKE_CXX_FLAGS_RELEASE      "-O3 -g -funroll-loops -Wall -Werror")
+  set(CMAKE_CXX_FLAGS_RELEASE      "-O3 -g -funroll-loops -Wall")
   set(CMAKE_CXX_FLAGS_COVERAGE     "-O0 -g --coverage -Wall -Werror")
   set(CMAKE_CXX_FLAGS_DEBUG        "-O2 -ggdb -Wall -Werror -fsanitize=undefined -fsanitize=address -fsanitize-recover=all")
   if ((NOT (USE_MPI)) OR (NOT ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI")))

docs/guide/2-user-guide/1-installation/index.md

@@ -96,10 +96,13 @@ If MPI support is enabled (the default), the C API is automatically built.
 
 ### Workaround issue in HIP
 
-HIP is a relatively new language, and some issues still need to be ironed out. As a workaround to an [issue](https://github.com/ROCm-Developer-Tools/HIP/pull/1543) in HIP's JIT infrastructure, please set the following if you've built HIP from source:
+For custom installs of HIP 3.9.0 and above, some paths have to be configured to ensure the JIT compiler can locate the HIP runtime and compiler tools
 
 ```bash
-export HIP_PATH=/opt/rocm/hip
+export ROCM_PATH=/path/to/hip-3.9.0
+export HIP_PATH=$ROCM_PATH
+export LLVM_PATH=/path/to/llvm-amdgpu-3.9.0
+export HIP_DEVICE_LIB_PATH=/path/to/rocm-device-libs-3.9.0/amdgcn/bitcode
 ```
 
 before running on an AMD GPU.

examples/CMakeLists.txt

@@ -6,11 +6,7 @@ set(DBCSR_PROGRAM_SRCS_CPP dbcsr_example_3.cpp dbcsr_tensor_example_2.cpp)
 # Compile Fortran examples
 foreach (dbcsr_program_src ${DBCSR_PROGRAM_SRCS_FTN})
   get_filename_component(dbcsr_program_name ${dbcsr_program_src} NAME_WE)
-  if (USE_ACCEL MATCHES "hip")
-    hip_add_executable(${dbcsr_program_name} ${dbcsr_program_src})
-  else ()
-    add_executable(${dbcsr_program_name} ${dbcsr_program_src})
-  endif ()
+  add_executable(${dbcsr_program_name} ${dbcsr_program_src})
   target_link_libraries(${dbcsr_program_name} dbcsr)
 
   # with the Intel compiler CMake 3.12 seems to forget that the source is
@@ -24,11 +20,7 @@ if (WITH_C_API)
   foreach (dbcsr_program_src ${DBCSR_PROGRAM_SRCS_CPP})
     get_filename_component(dbcsr_program_name ${dbcsr_program_src} NAME_WE)
     set(dbcsr_program_name ${dbcsr_program_name}_cpp)
-    if (USE_ACCEL MATCHES "hip")
-      hip_add_executable(${dbcsr_program_name} ${dbcsr_program_src})
-    else ()
-      add_executable(${dbcsr_program_name} ${dbcsr_program_src})
-    endif ()
+    add_executable(${dbcsr_program_name} ${dbcsr_program_src})
     target_link_libraries(${dbcsr_program_name} dbcsr_c MPI::MPI_CXX)
 
     if (CMAKE_CXX_COMPILER_ID STREQUAL "Cray")