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CMake: Move GPU architectures setup before calling find_package(dbcsr) (#5483)

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SY Wang 2026-06-29 21:39:04 +08:00 • committed by GitHub
parent 88e874441f
commit cbb202218e
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1 changed files with 31 additions and 29 deletions
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60
CMakeLists.txt
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@ -417,7 +417,6 @@ add_custom_target(
BYPRODUCTS ${post_configure_file})
# MPI
if(CP2K_USE_MPI)
get_property(REQUIRED_MPI_COMPONENTS GLOBAL PROPERTY ENABLED_LANGUAGES)
list(REMOVE_ITEM REQUIRED_MPI_COMPONENTS CUDA) # CUDA does not have an MPI
@ -453,20 +452,10 @@ endif()
# BLAS & LAPACK, PkgConfig
find_package(Lapack REQUIRED) # also calls find_package(BLAS)
message("\n------------------------------------------------------------")
message("- DBCSR -")
message("------------------------------------------------------------\n")
if(CP2K_USE_DBCSR_CONFIG)
find_package(DBCSR 2.9 REQUIRED CONFIG)
if(CP2K_USE_MPI AND NOT DBCSR_USE_MPI)
message(
FATAL_ERROR
"DBCSR needs to be compiled with MPI support when CP2K MPI support is enabled"
)
endif()
else()
find_package(DBCSR 2.8 REQUIRED)
# in practice it is always for any decent configuration. But I add a flags to
# turn it off
if(CP2K_USE_MPI)
find_package(SCALAPACK REQUIRED)
endif()
# SMM (Small Matrix-Matrix multiplication)
@ -474,19 +463,16 @@ if(CP2K_USE_LIBXS)
find_package(libxs REQUIRED)
if(CP2K_USE_LIBXSMM)
find_package(libxsmm CONFIG REQUIRED)
message(STATUS "Using LIBXS + LIBXSMM for Small Matrix Multiplication")
message(STATUS "Using LIBXS + LIBXSMM for Small Matrix Multiplication\n")
else()
message(STATUS "Using LIBXS for Small Matrix Multiplication")
message(STATUS "Using LIBXS for Small Matrix Multiplication\n")
endif()
endif()
# in practice it is always for any decent configuration. But I add a flags to
# turn it off
if(CP2K_USE_MPI)
find_package(SCALAPACK REQUIRED)
endif()
# CUDA / ROCM easy for cuda a moving target for hip
# Resolve the accelerator architecture before discovering dependencies. CUDA/HIP
# dependencies may enable the corresponding language and otherwise initialize
# CMAKE_{CUDA|HIP}_ARCHITECTURES to the compiler default before CP2K can
# translate the legacy CP2K_WITH_GPU option.
if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP))
set(CP2K_GPU_ARCH_NUMBER_K20X 35)
@ -530,7 +516,7 @@ if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP))
if(NOT _ignore_with_gpu_option)
message(
STATUS
"\nCP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES\n"
"CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES"
)
if(CP2K_USE_ACCEL MATCHES CUDA)
list(FIND CP2K_SUPPORTED_CUDA_ARCHITECTURES ${CP2K_WITH_GPU}
@ -557,11 +543,31 @@ if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP))
endif()
endif()
message("\n------------------------------------------------------------")
message("- DBCSR -")
message("------------------------------------------------------------\n")
if(CP2K_USE_DBCSR_CONFIG)
find_package(DBCSR 2.9 REQUIRED CONFIG)
if(CP2K_USE_MPI AND NOT DBCSR_USE_MPI)
message(
FATAL_ERROR
"DBCSR needs to be compiled with MPI support when CP2K MPI support is enabled"
)
endif()
else()
find_package(DBCSR 2.8 REQUIRED)
endif()
set(CP2K_USE_HIP OFF)
set(CP2K_USE_CUDA OFF)
set(CP2K_USE_OPENCL OFF)
if(CP2K_USE_ACCEL MATCHES "CUDA")
message("\n-----------------------------------------------------------")
message("- CUDA -")
message("-----------------------------------------------------------\n")
option(CP2K_WITH_GPU_PROFILING "Enable GPU profiling" OFF)
# P100 is the default target.
@ -575,10 +581,6 @@ if(CP2K_USE_ACCEL MATCHES "CUDA")
find_package(CUDAToolkit REQUIRED)
endif()
message("\n-----------------------------------------------------------")
message("- CUDA -")
message("-----------------------------------------------------------\n")
message(STATUS "GPU architecture number: ${CMAKE_CUDA_ARCHITECTURES}")
message(STATUS "GPU profiling enabled: ${CP2K_WITH_GPU_PROFILING}")