# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.
-cmake_minimum_required(VERSION 2.8.8)
-# When we require cmake >= 2.8.12, it will provide
-# CMAKE_MINIMUM_REQUIRED_VERSION automatically, but in the meantime we
-# need to set a variable, and it must have a different name.
-set(GMX_CMAKE_MINIMUM_REQUIRED_VERSION "2.8.8")
+cmake_minimum_required(VERSION 3.4.3)
# CMake modules/macros are in a subdirectory to keep this file cleaner
# This needs to be set before project() in order to pick up toolchain files
include(gmxBuildTypeReleaseWithAssert)
if(NOT CMAKE_BUILD_TYPE)
- set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile." FORCE)
- # There's no need to offer a user the choice of ThreadSanitizer
+ set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN." FORCE)
# Set the possible values of build type for cmake-gui
set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
- "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile")
+ "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN")
endif()
if(CMAKE_CONFIGURATION_TYPES)
# Add appropriate GROMACS-specific build types for the Visual
set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
-# Set a default valgrind suppression file.
-# This unfortunately needs to duplicate information from CTest to work as
-# expected...
-set(MEMORYCHECK_SUPPRESSIONS_FILE
- "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
- CACHE FILEPATH
- "File that contains suppressions for the memory checker")
-include(CTest)
+include(gmxCTestUtilities)
+gmx_ctest_init()
include(gmxCPackUtilities)
gmx_cpack_init()
set(INSTALLED_HEADER_INCLUDE_DIRS "")
set(INSTALLED_HEADER_DEFINITIONS "")
+########################################################################
+# Global non-cache variables for implementing the build system
+########################################################################
+
+# These variables collect libraries that GROMACS requires for
+# linking. They should be appended to with list(APPEND ${name}
+# new-library) calls. They are:
+# - Libraries that are required for libgromacs (only)
+set(GMX_EXTRA_LIBRARIES "")
+# - Libraries that are required for all code in the repository
+set(GMX_COMMON_LIBRARIES "")
+# - Libraries that all code linked against libgromacs needs
+# (i.e., something that is exposed in installed headers).
+set(GMX_PUBLIC_LIBRARIES "")
+
########################################################################
# Check and warn if cache generated on a different host is being reused
########################################################################
option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
-# Decide on GPU settings based on user-settings and GPU/CUDA detection.
-# GCC 4.6 requires CUDA 5.0 and VS2015 requires CUDA 8.0
+# Decide on GPU settings based on user-settings and GPU/CUDA
+# detection. GCC 4.8 requires CUDA 6.0 (but we choose 6.5 for the
+# preliminary C++11 support), icc 15 requires CUDA 7.0, and VS2015
+# requires CUDA 8.0
if(MSVC)
set(REQUIRED_CUDA_VERSION 8.0)
+elseif(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
+ set(REQUIRED_CUDA_VERSION 7.0)
else()
- set(REQUIRED_CUDA_VERSION 5.0)
+ set(REQUIRED_CUDA_VERSION 6.5)
endif()
set(REQUIRED_CUDA_COMPUTE_CAPABILITY 2.0)
endif()
endif()
-include(gmxDetectSimd)
-gmx_detect_simd(GMX_SUGGESTED_SIMD)
-
gmx_option_multichoice(
GMX_SIMD
"SIMD instruction set for CPU kernels and compiler optimization"
- "${GMX_SUGGESTED_SIMD}"
- None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_QPX IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
+ "AUTO"
+ AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD IBM_QPX IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
if(GMX_TARGET_MIC)
set(GMX_FFT_LIBRARY_DEFAULT "mkl")
# Run through a number of tests for buggy compilers and other issues
include(gmxTestCompilerProblems)
gmx_test_compiler_problems()
-# GMX_SIMD will not be set automatically until the second
-# pass (which is not strictly guaranteed to occur), so putting this
-# check here among logically-related tests is inefficient, but the
-# potential loss is likely zero.
-if(GMX_SIMD STREQUAL "AVX_256"
- AND CMAKE_COMPILER_IS_GNUCC
- AND (C_COMPILER_VERSION VERSION_EQUAL "4.6.1"
- OR CXX_COMPILER_VERSION VERSION_EQUAL "4.6.1"))
- message(FATAL_ERROR "gcc 4.6.1 has buggy support for AVX, and GROMACS mdrun will not work. If you want simulation performance, use a more recent compiler. Otherwise, use GMX_SIMD=SSE4.1")
- # See http://gcc.gnu.org/bugzilla/show_bug.cgi?id=49002
-endif()
# Implement double-precision option. This is complicated because we
# need installed headers to use the precision mode of the build that
# Find external packages #
########################################################################
-# TNG wants zlib if it is available. And static libxml2 might have a dependency
-find_package(ZLIB QUIET)
-include(gmxTestZLib)
-gmx_test_zlib(HAVE_ZLIB)
-
# Unconditionally find the package, as it is also required for unit
# tests. This exports LIBXML2_FOUND, which we should not use because
# it does not tell us that linking will succeed. Instead, we test that
option(GMX_HWLOC "Add support for hwloc Portable Hardware locality library" ${GMX_HWLOC_DEFAULT})
if(GMX_HWLOC)
if(HWLOC_FOUND)
- include_directories(${HWLOC_INCLUDE_DIRS})
+ include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
else()
message(FATAL_ERROR "Hwloc package support requested, but not found.")
add_definitions(-DTMPI_ATOMICS_DISABLED)
endif()
-# Note this relies on zlib detection having already run
include(gmxManageTNG)
include(gmxManageLmfit)
if(GMX_GPU)
# now that we have detected the dependencies, do the second configure pass
gmx_gpu_setup()
-else()
- mark_as_advanced(CUDA_HOST_COMPILER)
endif()
if(CYGWIN)
add_definitions( -DHAVE_CONFIG_H )
include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
-include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
+# TODO required at high level because both libgromacs and progs/mdrun
+# require it, both for thread-MPI and its atomics and mutexes.
+include_directories(BEFORE SYSTEM ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
# Required for config.h, maybe should only be set in src/CMakeLists.txt
include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
include(gmxSetBuildInformation)
gmx_set_build_information()
-# Turn on RDTSCP if:
-# - the build system's CPU supports it
-# - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
-# at this point means that the user set it).
-# Note: it's better to not use the later set value of GMX_SIMD because
-# it reflects the system's capability of both compiling and running AVX code.
-# TODO: After merge with 5.0 one could implement a cache variable dependency
-# such that GMX_USE_RDTSCP can change if GMX_SIMD is changed to AVX
-# after the first cmake pass.
-if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_SIMD MATCHES "AVX")
- set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
-else()
- set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
-endif()
-option(GMX_USE_RDTSCP "Use RDTSCP for better CPU-based timers (available on recent x86 CPUs; might need to be off when compiling for heterogeneous environments)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
+
+gmx_option_multichoice(
+ GMX_USE_RDTSCP
+ "Use low-latency RDTSCP instruction for CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments)"
+ "AUTO"
+ OFF ON AUTO DETECT)
mark_as_advanced(GMX_USE_RDTSCP)
-if(GMX_USE_RDTSCP)
+
+macro(gmx_check_rdtscp)
+ if (CPU_DETECTION_FEATURES MATCHES "rdtscp")
+ set(HAVE_RDTSCP 1)
+ set(RDTSCP_DETECTION_MESSAGE " - detected on the build host")
+ else()
+ set(RDTSCP_DETECTION_MESSAGE " - not detected on the build host")
+ endif()
+endmacro()
+
+set(HAVE_RDTSCP 0)
+if (GMX_USE_RDTSCP STREQUAL "ON")
set(HAVE_RDTSCP 1)
+elseif(GMX_USE_RDTSCP STREQUAL "DETECT")
+ gmx_check_rdtscp()
+elseif(GMX_USE_RDTSCP STREQUAL "AUTO")
+ # If the user specified automated SIMD selection, that the choice
+ # is made based on detection on the build host. If so, then RDTSCP
+ # should be chosen the same way.
+ #
+ # If the user specified an AVX SIMD level (e.g. when
+ # cross-compiling GROMACS) then they will get our best guess, ie
+ # that in practice AVX mostly correlates with rdtscp (and anyway
+ # is only relevant in rather old x86 hardware).
+ if (GMX_SIMD STREQUAL "AUTO")
+ gmx_check_rdtscp()
+ elseif (GMX_SIMD MATCHES "AVX")
+ set(HAVE_RDTSCP 1)
+ endif()
+endif()
+gmx_check_if_changed(HAVE_RDTSCP_CHANGED HAVE_RDTSCP)
+if (HAVE_RDTSCP_CHANGED)
+ if (HAVE_RDTSCP)
+ message(STATUS "Enabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
+ else()
+ message(STATUS "Disabling RDTSCP support${RDTSCP_DETECTION_MESSAGE}")
+ endif()
endif()
include(gmxTestLargeFiles)
endif()
# Math and thread libraries must often come after all others when linking...
-if(HAVE_LIBM)
- list(APPEND GMX_EXTRA_LIBRARIES m)
+if (HAVE_LIBM)
+ list(APPEND GMX_PUBLIC_LIBRARIES m)
endif()
option(GMX_NACL "Configure for Native Client builds" OFF)
message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
- message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
+ message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
endif()
if(NOT GMX_OPENMP)
################################################################
# Shared library load path settings
################################################################
-# CMake supports RPATH on OS X only from 2.8.12 upwards.
-# CMAKE_SYSTEM_VERSION > 8.0 matches OS X 10.5 and above, where RPATH support
-# was added.
-
if(NOT GMX_BUILD_SHARED_EXE)
# No rpath
set(CMAKE_SKIP_RPATH TRUE)
set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
-elseif((NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") OR
- ((CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) AND (NOT CMAKE_VERSION VERSION_LESS 2.8.12)))
+else()
# The build folder always has bin/ and lib/; if we are also going to
# install to lib/, then the installation RPATH works also in the build
# tree. This makes installation slightly faster (no need to rewrite the
endif()
# Set the RPATH as relative to the executable location to make the
# binaries relocatable.
- if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
+ if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${GMX_LIB_INSTALL_DIR}")
else()
set(CMAKE_INSTALL_RPATH "@executable_path/../${GMX_LIB_INSTALL_DIR}")
endif()
set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
set(CMAKE_MACOSX_RPATH 1)
-else()
- # We are on Darwin/OSX, and CMake cannot handle RPATHs automatically.
- if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0)
- # Set the RPATH options manually.
- set(CMAKE_INSTALL_NAME_DIR "@rpath")
- set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../${GMX_LIB_INSTALL_DIR}")
- else()
- # Use the old INSTALL_NAME_DIR mechanism if RPATH is not supported.
- set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
- endif()
endif()
#COPYING file: Only necessary for binary distributions.
endif()
if (BUILD_TESTING)
- # "tests" target builds all the separate test binaries.
- add_custom_target(tests)
- # "run-ctest" is an internal target that actually runs the tests.
- # This is necessary to be able to add separate targets that execute as part
- # of 'make check', but are ensured to be executed after the actual tests.
- add_custom_target(run-ctest
- COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure
- COMMENT "Running all tests"
- VERBATIM)
- add_dependencies(run-ctest tests)
- # "check" target builds and runs all tests.
- add_custom_target(check DEPENDS run-ctest)
+ include(tests/CheckTarget.cmake)
endif()
if (NOT GMX_BUILD_MDRUN_ONLY)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff