if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
endif()
+if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
+ message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
+endif()
include(gmxBuildTypeReference)
include(gmxBuildTypeProfile)
include(gmxBuildTypeTSAN)
include(gmxBuildTypeASAN)
+include(gmxBuildTypeMSAN)
include(gmxBuildTypeReleaseWithAssert)
if(NOT CMAKE_BUILD_TYPE)
option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
mark_as_advanced(GMX_FAHCORE)
-option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
+option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
mark_as_advanced(GMX_COOL_QUOTES)
gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
+option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
+
# Decide on GPU settings based on user-settings and GPU/CUDA detection.
# We support CUDA >=v4.0 on *nix, but <= v4.1 doesn't work with MSVC
if(MSVC)
set(REQUIRED_CUDA_VERSION 4.0)
endif()
set(REQUIRED_CUDA_COMPUTE_CAPABILITY 2.0)
-include(gmxManageGPU)
+
+# OpenCL required version: 1.1 or newer
+set(REQUIRED_OPENCL_MIN_VERSION 1.1)
+
+if(NOT GMX_USE_OPENCL)
+ # CUDA detection is done only if GMX_USE_OPENCL is OFF
+ include(gmxManageGPU)
+else()
+ #Now the OpenCL path
+ if(GMX_GPU)
+ include(gmxManageOpenCL)
+ else(GMX_GPU)
+ message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
+ endif(GMX_GPU)
+endif()
include(gmxDetectSimd)
gmx_detect_simd(GMX_SUGGESTED_SIMD)
GMX_SIMD
"SIMD instruction set for CPU kernels and compiler optimization"
"${GMX_SUGGESTED_SIMD}"
- None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 MIC ARM_NEON ARM_NEON_ASIMD IBM_QPX IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
+ None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX_512F AVX_512ER MIC ARM_NEON ARM_NEON_ASIMD IBM_QPX IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
+
+if(GMX_TARGET_MIC)
+ set(GMX_FFT_LIBRARY_DEFAULT "mkl")
+else()
+ set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
+endif()
gmx_option_multichoice(
GMX_FFT_LIBRARY
"FFT library"
- "fftw3"
+ "${GMX_FFT_LIBRARY_DEFAULT}"
fftw3 mkl "fftpack[built-in]")
gmx_dependent_option(
GMX_BUILD_OWN_FFTW
OFF)
mark_as_advanced(GMX_DEVELOPER_BUILD)
+option(GMX_BUILD_SHARED_EXE
+ "Build exectuables as shared binaries. If not set, this disables rpath and dynamic linker flags in an attempt to build a static binary, but this may require setting up the toolchain properly and making appropriate libraries available."
+ ON)
+mark_as_advanced(GMX_BUILD_SHARED_EXE)
+
######################################################################
# Detect OpenMP support
######################################################################
check_include_files(sched.h HAVE_SCHED_H)
check_include_files(regex.h HAVE_POSIX_REGEX)
-check_include_file_cxx(regex HAVE_CXX11_REGEX)
# TODO: It could be nice to inform the user if no regex support is found,
# as selections won't be fully functional.
-include(CheckFunctionExists)
-check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
-check_function_exists(memalign HAVE_MEMALIGN)
-check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
-check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
-check_function_exists(fsync HAVE_FSYNC)
-check_function_exists(_fileno HAVE__FILENO)
-check_function_exists(fileno HAVE_FILENO)
-check_function_exists(_commit HAVE__COMMIT)
-check_function_exists(sigaction HAVE_SIGACTION)
-check_function_exists(sysconf HAVE_SYSCONF)
-check_function_exists(rsqrt HAVE_RSQRT)
-check_function_exists(rsqrtf HAVE_RSQRTF)
-check_function_exists(sqrtf HAVE_SQRTF)
-check_function_exists(nice HAVE_NICE)
+include(CheckCXXSymbolExists)
+check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
+check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
+check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
+check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
+check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
+check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
+check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
+check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
+check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
+check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
+check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
+check_cxx_symbol_exists(rsqrt math.h HAVE_RSQRT)
+check_cxx_symbol_exists(rsqrtf math.h HAVE_RSQRTF)
+check_cxx_symbol_exists(sqrtf math.h HAVE_SQRTF)
include(CheckLibraryExists)
-check_library_exists(m sqrt "" HAVE_LIBM)
+find_library(HAVE_LIBM m)
check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
# 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
add_definitions(-DNOMINMAX)
endif()
+if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Work-around for cmake bug #10837
+ if (CMAKE_COMPILER_IS_GNUCC OR CMAKE_C_COMPILER_ID MATCHES "Intel" OR CMAKE_C_COMPILER_ID MATCHES "Clang")
+ set(CMAKE_INCLUDE_SYSTEM_FLAG_C "-isystem ")
+ endif()
+ if (CMAKE_COMPILER_IS_GNUCXX OR CMAKE_CXX_COMPILER_ID MATCHES "Intel" OR CMAKE_CXX_COMPILER_ID MATCHES "Clang")
+ set(CMAKE_INCLUDE_SYSTEM_FLAG_CXX "-isystem ")
+ endif()
+endif()
+
# Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
# Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
+ if(DEFINED Boost_INCLUDE_DIR)
+ set(Boost_FIND_QUIETLY TRUE)
+ endif()
find_package(Boost 1.44.0)
if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
set(Boost_FOUND FALSE)
if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
message("Boost >= 1.44 not found. Using minimal internal version. "
"This may cause trouble if you plan on compiling/linking other "
- "software that uses Boost against Gromacs.")
+ "software that uses Boost against GROMACS.")
endif()
endif()
option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
message(FATAL_ERROR
"Boost >= 1.44 not found. "
"You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
- "version of Boost included with Gromacs.")
+ "version of Boost included with GROMACS.")
endif()
if(NOT DEFINED GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
"Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
endif()
-if(GMX_USE_TNG AND NOT GMX_EXTERNAL_TNG)
- # TNG wants zlib if it is available
- find_package(ZLIB QUIET)
- include(gmxTestZLib)
- gmx_test_zlib(HAVE_ZLIB)
-endif()
-
########################################################################
# Our own GROMACS tests
########################################################################
set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
endif()
+# Now we can test for CXX11_REGEX include file
+check_include_file_cxx(regex HAVE_CXX11_REGEX)
include(gmxTestXDR)
gmx_test_xdr(GMX_SYSTEM_XDR)
# Process SIMD instruction settings
##################################################
# This checks what flags to add in order to
-# support the SIMD instructions we need, and sets
-# correct defines for the SIMD instructions supported.
-include(gmxTestSimd)
-gmx_test_simd()
-
+# support the SIMD instructions we need, it sets
+# correct defines for the SIMD instructions supported,
+# and adds advanced options to control accuracy
+# for SIMD math operations.
+include(gmxManageSimd)
+gmx_manage_simd()
# Process QM/MM Settings
if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
include_directories(${COREWRAP_INCLUDE_DIR})
endif()
-# Value of AUTO tries to generate things, but will only produce warnings if
-# that fails.
+# Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
+# produce warnings if that fails.
set(build_help_default AUTO)
-if (SOURCE_IS_SOURCE_DISTRIBUTION)
+if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
set(build_help_default OFF)
endif()
-gmx_option_trivalue(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" ${build_help_default})
+gmx_option_trivalue(GMX_BUILD_HELP "Build completions automatically (requires that compiled binaries can be executed on the build host) and install man pages if built (requires building the 'man' target manually)" ${build_help_default})
mark_as_advanced(GMX_BUILD_HELP)
if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
message(FATAL_ERROR
- "Rebuilding HTML and man pages or shell completions is not supported "
- "for in-source builds from a source distribution. "
+ "Rebuilding shell completions or man pages is not supported for "
+ "in-source builds from a source distribution. "
"Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
endif()
set(CMAKE_INSTALL_DIR share/cmake)
# TODO: Make GMXRC adapt if this is changed
set(PKGCONFIG_INSTALL_DIR ${LIB_INSTALL_DIR}/pkgconfig)
+set(OCL_INSTALL_DIR ${DATA_INSTALL_DIR}/opencl)
set(INCL_INSTALL_DIR include)
list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${INCL_INSTALL_DIR})
# 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 CMAKE_SYSTEM_NAME STREQUAL "Darwin") OR
+
+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)))
# 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
install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
if(GMX_EXTERNAL_BOOST)
- include_directories(${Boost_INCLUDE_DIRS})
+ include_directories(SYSTEM ${Boost_INCLUDE_DIRS})
list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${Boost_INCLUDE_DIRS})
else()
- include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src/external/boost)
+ include_directories(BEFORE SYSTEM ${CMAKE_SOURCE_DIR}/src/external/boost)
list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${INCL_INSTALL_DIR}/gromacs/external/boost)
list(APPEND INSTALLED_HEADED_DEFINITIONS "-DBOOST_NO_TYPEID")
# typeid not supported for minimal internal version
endif()
set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
+#######################
+## Python bindings
+#######################
+
+# We only set option here, actual detection goes to
+# src/python/CMakeLists.txt due to bugs in FindSIP
+option(GMX_PYTHON_BINDINGS "Enable GROMACS Python API bindings" OFF)
+
+
#######################
## uninstall target
#######################
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff