-#
-# This file is part of the GROMACS molecular simulation package.
-#
-# Copyright (c) 2012,2013, by the GROMACS development team, led by
-# David van der Spoel, Berk Hess, Erik Lindahl, and including many
-# others, as listed in the AUTHORS file in the top-level source
-# directory and at http://www.gromacs.org.
-#
-# GROMACS is free software; you can redistribute it and/or
-# modify it under the terms of the GNU Lesser General Public License
-# as published by the Free Software Foundation; either version 2.1
-# of the License, or (at your option) any later version.
-#
-# GROMACS is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
-# Lesser General Public License for more details.
-#
-# You should have received a copy of the GNU Lesser General Public
-# License along with GROMACS; if not, see
-# http://www.gnu.org/licenses, or write to the Free Software Foundation,
-# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
-#
-# If you want to redistribute modifications to GROMACS, please
-# consider that scientific software is very special. Version
-# control is crucial - bugs must be traceable. We will be happy to
-# consider code for inclusion in the official distribution, but
-# derived work must not be called official GROMACS. Details are found
-# in the README & COPYING files - if they are missing, get the
-# official version at http://www.gromacs.org.
-#
-# 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)
# Keep CMake suitably quiet on Cygwin
set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
-# Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
-set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
-set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
-
# 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
list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
-project(Gromacs C)
-include(Dart)
-mark_as_advanced(DART_ROOT)
+project(Gromacs)
-# PROJECT_VERSION should have the following structure:
+set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
+set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
+set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
+
+# PROJECT_VERSION should have the following structure:
# VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
#
-# The "-dev" suffix is important to keep because it makes possible to distinguish
-# between a build from official release and a build from git release branch on a
-# machine with no git.
+# The "-dev" suffix is important to keep because it makes possible to distinguish
+# between a build from official release and a build from git release branch on a
+# machine with no git.
#
# NOTE: when releasing the "-dev" suffix needs to be stripped off!
-set(PROJECT_VERSION "4.6.4-dev")
+set(PROJECT_VERSION "5.0-dev")
# The version number of the regressiontest tarball against which this
# git branch can be tested. Normally, this will be the version of the
# last patch release. Comment the next line out for branches leading
endif (CUSTOM_VERSION_STRING)
set(SOVERSION 8)
# It is a bit irritating, but this has to be set separately for now!
-SET(CPACK_PACKAGE_VERSION_MAJOR "4")
-SET(CPACK_PACKAGE_VERSION_MINOR "6")
-SET(CPACK_PACKAGE_VERSION_PATCH "1")
+SET(CPACK_PACKAGE_VERSION_MAJOR "5")
+SET(CPACK_PACKAGE_VERSION_MINOR "0")
+#SET(CPACK_PACKAGE_VERSION_PATCH "0")
# The numerical gromacs version. It is 40600 for 4.6.0.
# The #define GMX_VERSION in gmx_header_config_h is set to this value.
math(EXPR NUM_VERSION
"${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
if(CPACK_PACKAGE_VERSION_PATCH)
- math(EXPR NUM_VERSION
+ math(EXPR NUM_VERSION
"${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
endif()
set(API_VERSION ${NUM_VERSION})
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)
+ set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
endif()
+set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
+mark_as_advanced(GMX_INSTALL_PREFIX)
+
include(gmxBuildTypeReference)
if(NOT CMAKE_BUILD_TYPE)
endif(NOT CMAKE_BUILD_TYPE)
enable_language(C)
-
-set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
-mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
+enable_language(CXX)
set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
set(CPACK_PACKAGE_VENDOR "gromacs.org")
set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
-if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
- set(CPACK_SET_DESTDIR "ON")
-endif()
set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
# Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
-SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
+set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/share/man;share/man")
set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
#must come after all cpack settings!
include(CPack)
+# Set a default valgrind suppression file.
+# This unfortunately needs to duplicate information from CTest to work as
+# expected...
+set(MEMORYCHECK_SUPPRESSIONS_FILE
+ "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
+ CACHE FILEPATH
+ "File that contains suppressions for the memory checker")
+include(CTest)
+
+set(SOURCE_IS_GIT_REPOSITORY OFF)
+set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
+if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
+ set(SOURCE_IS_GIT_REPOSITORY ON)
+endif()
+if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
+ set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
+endif()
+
########################################################################
# Check and warn if cache generated on a different host is being reused
########################################################################
endif()
########################################################################
-# User input options - enable C++ - before any CXX flags are changed #
+# User input options #
########################################################################
+include(gmxOptionUtilities)
-# decide on GPU settings based on user-settings and GPU/CUDA detection
-include(gmxManageGPU)
-
-option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
-mark_as_advanced(GMX_FORCE_CXX)
-
-option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
-mark_as_advanced(GMX_COOL_QUOTES)
-
-if(GMX_GPU OR GMX_FORCE_CXX OR GMX_OPENMM)
- enable_language(CXX)
-endif()
set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
-########################################################################
-# User input options #
-########################################################################
option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
+gmx_dependent_option(
+ GMX_MPI_IN_PLACE
+ "Enable MPI_IN_PLACE for MPIs that have it defined"
+ ON
+ GMX_MPI)
+mark_as_advanced(GMX_MPI_IN_PLACE)
option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
mark_as_advanced(GMX_SOFTWARE_INVSQRT)
option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
mark_as_advanced(GMX_FAHCORE)
-if(NOT DEFINED GMX_CPU_ACCELERATION AND NOT CMAKE_CROSSCOMPILING)
- include(gmxDetectAcceleration)
- gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
-endif()
+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)
+
+# decide on GPU settings based on user-settings and GPU/CUDA detection
+include(gmxManageGPU)
# Detect the architecture the compiler is targetting, detect
# acceleration possibilities on that hardware, suggest an acceleration
gmx_detect_target_architecture()
include(gmxDetectAcceleration)
gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
-set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
- CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
-set(GMX_FFT_LIBRARY "fftw3"
- CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
-option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
+gmx_option_multichoice(
+ GMX_CPU_ACCELERATION
+ "Acceleration for CPU kernels and compiler optimization"
+ "${GMX_SUGGESTED_CPU_ACCELERATION}"
+ None SSE2 SSE4.1 AVX_128_FMA AVX_256 IBM_QPX Sparc64_HPC_ACE)
+
+gmx_option_multichoice(
+ GMX_FFT_LIBRARY
+ "FFT library"
+ "fftw3"
+ fftw3 mkl "fftpack[built-in]")
+gmx_dependent_option(
+ GMX_BUILD_OWN_FFTW
+ "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
+ OFF
+ "GMX_FFT_LIBRARY STREQUAL FFTW3")
+gmx_dependent_option(
+ GMX_DISABLE_FFTW_MEASURE
+ "Do not optimize FFTW setups (not needed with SSE)"
+ OFF
+ "GMX_FFT_LIBRARY STREQUAL FFTW3")
mark_as_advanced(GMX_BUILD_OWN_FFTW)
-option(GMX_DISABLE_FFTW_MEASURE
- "Do not optimize FFTW setups (not needed with SSE)" OFF)
mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
-set(GMX_QMMM_PROGRAM "none"
- CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
+
+gmx_option_multichoice(
+ GMX_QMMM_PROGRAM
+ "QM package for QM/MM"
+ None
+ none gaussian mopac gamess orca)
+
option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
mark_as_advanced(GMX_BROKEN_CALLOC)
-option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
-mark_as_advanced(GMX_MPI_IN_PLACE)
option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
mark_as_advanced(GMX_LOAD_PLUGINS)
+option(GMX_GPU "Enable GPU acceleration" ON)
option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
-option(USE_VERSION_H "Generate development version string/information" ON)
-mark_as_advanced(USE_VERSION_H)
-
-option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
+option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
+mark_as_advanced(GMX_GIT_VERSION_INFO)
if(UNIX)
- option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
- mark_as_advanced(GMX_PREFER_STATIC_LIBS)
+ option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
endif()
+option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
+option(GMX_BUILD_FOR_COVERAGE
+ "Tune build for better code coverage metrics (e.g., disable asserts)"
+ OFF)
+mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
+
######################################################################
# Compiler tests
# These need to be done early (before further tests).
# These files should be removed from the source tree when a CMake version that
# includes the features in question becomes required for building GROMACS.
include(CheckCCompilerFlag)
-if(CMAKE_CXX_COMPILER_LOADED)
- include(CheckCXXCompilerFlag)
-endif()
+include(CheckCXXCompilerFlag)
# Get compiler version information, needs to be done early as check that depend
# on compiler verison follow below.
# CMake on Windows doesn't support linker flags passed to target_link_libraries
# (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
if(NOT (WIN32 AND NOT CYGWIN))
- if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
+ if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP AND NOT APPLE)
set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
set(OpenMP_SHARED_LINKER_FLAGS "")
else()
# This variable should be used for additional compiler flags which are not
# generated in gmxCFlags nor are acceleration or MPI related.
set(EXTRA_C_FLAGS "")
+set(EXTRA_CXX_FLAGS "")
# gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
# Detect here whether applying a workaround is needed and will apply it later
# We can work around this by not using the integrated assembler (except on OS X
# which has an outdated assembler that does not support AVX instructions).
if (${CMAKE_C_COMPILER_ID} MATCHES "Clang" AND C_COMPILER_VERSION VERSION_LESS "3.3")
- set(GMX_USE_CLANG_FMA_BUG_WORKAROUND TRUE)
+ set(GMX_USE_CLANG_C_FMA_BUG_WORKAROUND TRUE)
+endif()
+if (${CMAKE_CXX_COMPILER_ID} MATCHES "Clang" AND CXX_COMPILER_VERSION VERSION_LESS "3.3")
+ set(GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND TRUE)
endif()
if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################
include(CheckIncludeFiles)
-check_include_files(string.h HAVE_STRING_H)
-check_include_files(math.h HAVE_MATH_H)
-check_include_files(limits.h HAVE_LIMITS_H)
-check_include_files(memory.h HAVE_MEMORY_H)
-check_include_files(unistd.h HAVE_UNISTD_H)
-check_include_files(direct.h HAVE_DIRECT_H)
+include(CheckIncludeFileCXX)
+check_include_files(unistd.h HAVE_UNISTD_H)
check_include_files(pwd.h HAVE_PWD_H)
-check_include_files(stdint.h HAVE_STDINT_H)
-check_include_files(stdlib.h HAVE_STDLIB_H)
-check_include_files(pthread.h HAVE_PTHREAD_H)
check_include_files(dirent.h HAVE_DIRENT_H)
-check_include_files(inttypes.h HAVE_INTTYPES_H)
-check_include_files(regex.h HAVE_REGEX_H)
-check_include_files(sys/types.h HAVE_SYS_TYPES_H)
-check_include_files(sys/stat.h HAVE_SYS_STAT_H)
check_include_files(sys/time.h HAVE_SYS_TIME_H)
-check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
-check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
-check_include_files(io.h HAVE_IO_H)
+check_include_files(io.h HAVE_IO_H)
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(strcasecmp HAVE_STRCASECMP)
-check_function_exists(strdup HAVE_STRDUP)
-check_function_exists(vprintf HAVE_VPRINTF)
-check_function_exists(memcmp HAVE_MEMCMP)
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(isnan HAVE_ISNAN)
-check_function_exists(_isnan HAVE__ISNAN)
check_function_exists(fsync HAVE_FSYNC)
check_function_exists(_fileno HAVE__FILENO)
check_function_exists(fileno HAVE_FILENO)
include(CheckLibraryExists)
check_library_exists(m sqrt "" HAVE_LIBM)
-check_library_exists(m cbrt "" HAVE_CBRT)
include(CheckTypeSize)
-check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
-check_type_size("int" SIZEOF_INT)
-check_type_size("long int" SIZEOF_LONG_INT)
-check_type_size("long long int" SIZEOF_LONG_LONG_INT)
+check_type_size("int" SIZEOF_INT)
+check_type_size("long int" SIZEOF_LONG_INT)
+check_type_size("long long int" SIZEOF_LONG_LONG_INT)
check_type_size("off_t" SIZEOF_OFF_T)
check_type_size("void *" SIZEOF_VOIDP)
-if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
- set(GMX_64_BIT TRUE)
-else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
- set(GMX_64_BIT FALSE)
-endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
-
-# Check for some basic types that we *need*, so set these to int if they are not present
-check_type_size(uid_t uid_t)
-if(NOT uid_t)
- set(uid_t int)
-else(NOT uid_t)
- set(uid_t 0)
-endif(NOT uid_t)
-
-check_type_size(gid_t gid_t)
-if(NOT gid_t)
- set(gid_t 1)
-else(NOT gid_t)
- set(gid_t 0)
-endif(NOT gid_t)
-
-check_type_size(size_t size_t)
-if(NOT size_t)
- set(size_t int)
-else(NOT size_t)
- set(size_t 0)
-endif(NOT size_t)
-
-check_type_size(off_t off_t)
-if(NOT off_t)
- set(off_t int)
-else(NOT off_t)
- set(off_t 0)
-endif(NOT off_t)
-
include(TestBigEndian)
test_big_endian(GMX_INTEGER_BIG_ENDIAN)
+# Management of GROMACS options for specific toolchains should go
+# here. Because the initial settings for some of the main options have
+# already happened, but things like library detection and MPI compiler
+# feature detection have not, the docstrings for any over-rides of
+# GROMACS defaults or user settings will make sense. Also, any
+# toolchain-related reasons for choosing whether to detect various
+# things can be sorted out now, before the detection takes place.
+if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
+ include(gmxManageBlueGene)
+endif()
+########################################################################
+#Process MPI settings
+########################################################################
+include(gmxManageMPI)
+
+########################################################################
+# Shared/static library settings
+########################################################################
+# Determine the defaults (this block has no effect if the variables have
+# already been set)
if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
# Maybe Solaris should be here? Patch this if you know!
SET(SHARED_LIBS_DEFAULT ON)
# Cray should go here. What variable value can detect it?
SET(SHARED_LIBS_DEFAULT OFF)
else()
- message(STATUS "Defaulting to building static libraries")
+ if (NOT DEFINED BUILD_SHARED_LIBS)
+ message(STATUS "Defaulting to building static libraries")
+ endif()
SET(SHARED_LIBS_DEFAULT OFF)
endif()
+if (GMX_PREFER_STATIC_LIBS)
+ if (NOT DEFINED BUILD_SHARED_LIBS AND SHARED_LIBS_DEFAULT)
+ message("Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
+ endif()
+ set(SHARED_LIBS_DEFAULT OFF)
+endif()
+set(GMX_PREFER_STATIC_LIBS_DEFAULT OFF)
+if (WIN32 AND NOT CYGWIN AND NOT BUILD_SHARED_LIBS)
+ set(GMX_PREFER_STATIC_LIBS_DEFAULT ON)
+endif()
-# Management of GROMACS options for specific toolchains should go
-# here. Because the initial settings for some of the main options have
-# already happened, but things like library detection and MPI compiler
-# feature detection have not, the docstrings for any over-rides of
-# GROMACS defaults or user settings will make sense. Also, any
-# toolchain-related reasons for choosing whether to detect various
-# things can be sorted out now, before the detection takes place.
-if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
- include(gmxManageBlueGene)
+# Declare the user-visible options
+option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
+if (UNIX)
+ set(GMX_PREFER_STATIC_LIBS_DESCRIPTION
+ "When finding libraries prefer static archives (it will only work if static versions of external dependencies are available and found)")
+elseif (WIN32 and NOT CYGWIN)
+ set(GMX_PREFER_STATIC_LIBS_DESCRIPTION
+ "When finding libraries prefer static system libraries (MT instead of MD)")
endif()
+option(GMX_PREFER_STATIC_LIBS "${GMX_PREFER_STATIC_LIBS_DESCRIPTION}"
+ ${GMX_PREFER_STATIC_LIBS_DEFAULT})
+mark_as_advanced(GMX_PREFER_STATIC_LIBS)
-if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
+# Act on the set values
+if (UNIX AND GMX_PREFER_STATIC_LIBS)
if(BUILD_SHARED_LIBS)
# Warn the user about the combination. But don't overwrite the request.
message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
- elseif(NOT DEFINED BUILD_SHARED_LIBS)
- # Change default to OFF. Don't warn if it's already off.
- message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
- set(SHARED_LIBS_DEFAULT OFF)
endif()
-endif()
-
-# By now, all tool chains should have spoken up if they care about
-# the setting of SHARED_LIBS_DEFAULT.
-option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
-
-########################################################################
-#Process MPI settings
-########################################################################
-include(gmxManageMPI)
-
-########################################################################
-# Find external packages #
-########################################################################
-if(UNIX AND GMX_PREFER_STATIC_LIBS)
# On Linux .a is the static library suffix, on Mac OS X .lib can also
# be used, so we'll add both to the preference list.
SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
endif()
-
IF( WIN32 AND NOT CYGWIN)
if (NOT BUILD_SHARED_LIBS)
- option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
if(NOT GMX_PREFER_STATIC_LIBS)
message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
endif()
else()
- option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
+ message(FATAL_ERROR "BUILD_SHARED_LIBS=ON not yet working for Windows in the master branch")
if(GMX_PREFER_STATIC_LIBS)
- #this combination segfaults (illigal passing of file handles)
+ #this combination segfaults (illegal passing of file handles)
message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
endif()
add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
endif()
- mark_as_advanced(GMX_PREFER_STATIC_LIBS)
IF (GMX_PREFER_STATIC_LIBS)
#Only setting Debug and Release flags. Others configurations are current not used.
STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
- if(CMAKE_CXX_COMPILER_LOADED)
- STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
- STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
- endif()
+ STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
+ STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
ENDIF()
IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
ENDIF()
ENDIF()
+########################################################################
+# Find external packages #
+########################################################################
+
+# Unconditionally find the package, as it is also required for unit tests
+find_package(LibXml2)
+option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${LIBXML2_FOUND})
+set(PKG_XML "")
+mark_as_advanced(GMX_XML)
+# Don't actually do anything, since libxml2 is currently not used by libgromacs
+#if(GMX_XML AND NOT LIBXML2_FOUND)
+# message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
+#endif()
+#if(GMX_XML)
+# include_directories(${LIBXML2_INCLUDE_DIR})
+# set(PKG_XML libxml-2.0)
+# set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
+#endif(GMX_XML)
+
option(GMX_GSL "Add support for gsl" OFF)
if (GMX_GSL)
find_package(GSL)
# X11 includes/libraries are only set in the ngmx subdirectory!
if(NOT X11_FOUND)
message(WARNING "X11 include files and/or libraries were not found. Will not build the GROMACS X11-binaries, such as ngmx")
+ else()
+ set(HAVE_X11 1)
+ include_directories(${X11_INCLUDE_DIR})
endif()
endif(GMX_X11)
include(ThreadMPI)
set(THREAD_MPI_LIB thread_mpi)
# Enable core threading facilities
-tmpi_enable_core("${CMAKE_SOURCE_DIR}/include")
+tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
# Enable tMPI C++ support
-# tmpi_enable_cxx()
+tmpi_enable_cxx()
if(GMX_THREAD_MPI)
# enable MPI functions
tmpi_enable()
if(WIN32 AND NOT CYGWIN)
set(GMX_NATIVE_WINDOWS 1)
+ # This makes windows.h not declare min/max as macros that would break
+ # C++ code using std::min/std::max.
+ add_definitions(-DNOMINMAX)
endif()
# only bother with finding git and using version.h if the source is a git repo
-if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
- if(USE_VERSION_H)
- # We need at least git v1.5.3 be able to parse git's date output. If not
- # found or the version is too small, we can't generate version information.
- find_package(Git)
-
- # Find out the git version
- if(GIT_FOUND AND NOT GIT_VERSION)
- execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
- OUTPUT_VARIABLE _exec_out
- OUTPUT_STRIP_TRAILING_WHITESPACE)
- string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
- set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
- mark_as_advanced(GIT_VERSION)
- endif()
-
- if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
- message("No compatible git version found, won't be able to generate proper development version information.")
- set(USE_VERSION_H OFF)
- endif()
+if(GMX_GIT_VERSION_INFO)
+ if (NOT SOURCE_IS_GIT_REPOSITORY)
+ message(FATAL_ERROR
+ "Cannot generate git version information from source tree not under git. "
+ "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
+ endif ()
+ # We need at least git v1.5.3 be able to parse git's date output. If not
+ # found or the version is too small, we can't generate version information.
+ find_package(Git)
+
+ # Find out the git version
+ if(GIT_FOUND AND NOT GIT_VERSION)
+ execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
+ OUTPUT_VARIABLE _exec_out
+ OUTPUT_STRIP_TRAILING_WHITESPACE)
+ string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
+ set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
+ mark_as_advanced(GIT_VERSION)
+ endif()
+
+ if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
+ message(FATAL_ERROR
+ "No compatible git version found (>= 1.5.3 required). "
+ "Won't be able to generate development version information. "
+ "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
endif()
-else()
- set(USE_VERSION_H OFF)
+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)
+ find_package(Boost 1.44.0)
+ if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
+ set(Boost_FOUND FALSE)
+ endif()
+ # Print the notification only on first run, when determining the default
+ 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.")
+ endif()
+endif()
+option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
+ ${Boost_FOUND})
+if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
+ 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.")
+endif()
+
+option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${LIBXML2_FOUND})
+mark_as_advanced(GMX_BUILD_UNITTESTS)
+gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
+if (GMX_BUILD_UNITTESTS AND NOT LIBXML2_FOUND)
+ message(FATAL_ERROR
+ "Cannot build unit tests without libxml2. "
+ "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find libxml2.")
endif()
########################################################################
########################################################################
add_definitions( -DHAVE_CONFIG_H )
+include_directories(${CMAKE_SOURCE_DIR}/src)
+# Required for config.h, maybe should only be set in src/CMakeLists.txt
include_directories(${CMAKE_BINARY_DIR}/src)
-include_directories(${CMAKE_BINARY_DIR}/include)
-include_directories(${CMAKE_SOURCE_DIR}/include)
+# Required for gmx_header_config_gen.h to be found before installation
+include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
+# Required for now to make old code compile
+include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
include(gmxTestInlineASM)
gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
include(gmxTestFloatFormat)
-gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
+gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
gmx_test__isfinite(HAVE__ISFINITE)
gmx_test__finite(HAVE__FINITE)
+include(gmxTestCXX11)
+gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
+if(CXX11_FLAG AND GMX_GPU)
+ #FIXME: add proper solution for progate all but cxx11 flag
+ set(CUDA_PROPAGATE_HOST_FLAGS no)
+ message(WARNING "Please manually add compiler flags to CUDA_NVCC_FLAGS. Automatic propogation temporary not working.")
+endif()
+
include(gmxTestXDR)
gmx_test_xdr(GMX_SYSTEM_XDR)
if(NOT GMX_SYSTEM_XDR)
# GMX_<arch>_<feature-set> that are exported to the C code to specify
# CPU features that should be used. This means that the logic for
# requiring such backward compatibility is all located here.
-string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
# nothing to do
+ set(ACCELERATION_STATUS_MESSAGE "CPU acceleration disabled")
+
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
- if (CMAKE_CXX_COMPILER_LOADED)
- GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
- if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
- endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
- endif()
+ GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
+ if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
+ GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
+ endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
# We dont warn for lacking SSE2 flag support, since that is probably standard today.
set(GMX_CPU_ACCELERATION_X86_SSE2 1)
# The user should not be able to set this orthogonally to the acceleration
set(GMX_X86_SSE2 1)
- if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Enabling SSE2 Gromacs acceleration")
- endif()
+ set(ACCELERATION_STATUS_MESSAGE
+ "Enabling SSE2 Gromacs acceleration")
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
# Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
# intrinsics when SSE2 support is enabled, so we try that instead first.
- if (GMX_NATIVE_WINDOWS)
+ if (GMX_NATIVE_WINDOWS)
GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
else()
endif()
endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
- if (CMAKE_CXX_COMPILER_LOADED)
- GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
- if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
- endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
- if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
- message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
- # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
- # intrinsics when SSE2 support is enabled, so we try that instead.
- if (GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
- endif()
- endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
- endif()
+ GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
+ if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
+ GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
+ endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
+ if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
+ message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
+ # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
+ # intrinsics when SSE2 support is enabled, so we try that instead.
+ if (GMX_NATIVE_WINDOWS)
+ GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
+ endif()
+ endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
# This must come after we have added the -msse4.1 flag on some platforms.
check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
endif(NOT HAVE_SMMINTRIN_H)
+ if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
+ message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
+ endif()
+
set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
# The user should not be able to set this orthogonally to the acceleration
set(GMX_X86_SSE4_1 1)
set(GMX_X86_SSE2 1)
- if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Enabling SSE4.1 Gromacs acceleration")
- endif()
+ set(ACCELERATION_STATUS_MESSAGE
+ "Enabling SSE4.1 Gromacs acceleration")
- if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
- message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
- endif()
elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
# Set the AVX compiler flag for both these choices!
message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
- if (CMAKE_CXX_COMPILER_LOADED)
- GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
- if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
- endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
- if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
- message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
- endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
- endif()
+ GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
+ if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
+ GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
+ endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
+ if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
+ message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
+ endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
# Set the FMA4 flags (MSVC doesn't require any)
if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
endif(NOT GNU_FMA_CFLAG)
GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
# No big deal if we do not have xop, so no point yelling warnings about it.
- if (CMAKE_CXX_COMPILER_LOADED)
- GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
- if (NOT GNU_FMA_CXXFLAG)
- message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
- endif (NOT GNU_FMA_CXXFLAG)
- GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
- # No big deal if we do not have xop, so no point yelling warnings about it.
- endif()
+ GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
+ if (NOT GNU_FMA_CXXFLAG)
+ message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
+ endif (NOT GNU_FMA_CXXFLAG)
+ GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
+ # No big deal if we do not have xop, so no point yelling warnings about it.
endif()
# Only test the header after we have tried to add the flag for AVX support
# But just enable one of the choices internally...
if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
- set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
- set(GMX_X86_AVX_128_FMA 1)
- if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
- endif()
-
# We don't have the full compiler version string yet (BUILD_C_COMPILER),
# so we can't distinguish vanilla and Apple clang, but catering for AMD
# hackintoshes is not worth the effort.
- if (APPLE AND ${CMAKE_C_COMPILER_ID} STREQUAL "Clang")
+ if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
+ ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
message(WARNING "Due to a known compiler bug, Clang up to version 3.2 (and Apple Clang up to version 4.1) produces incorrect code with AVX_128_FMA acceleration. As we can not work around this bug on OS X, you will have to select a different compiler or CPU acceleration.")
endif()
- if (GMX_USE_CLANG_FMA_BUG_WORKAROUND)
+ if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
# we assume that we have an external assembler that supports AVX
message(STATUS "Clang ${C_COMPILER_VERSION} detected, enabling FMA bug workaround")
set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
endif()
+ if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
+ # we assume that we have an external assembler that supports AVX
+ message(STATUS "Clang ${CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
+ set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
+ endif()
+
+ set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
+ set(GMX_X86_AVX_128_FMA 1)
+ set(ACCELERATION_STATUS_MESSAGE
+ "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
else()
# If we are not doing AVX_128, it must be AVX_256...
set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
set(GMX_X86_AVX_256 1)
- if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Enabling 256-bit AVX Gromacs acceleration")
- endif()
+ set(ACCELERATION_STATUS_MESSAGE
+ "Enabling 256-bit AVX Gromacs acceleration")
endif()
# Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
endif()
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
-else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
- MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
-endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
-set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
+else()
+ gmx_invalid_option_value(GMX_CPU_ACCELERATION)
+endif()
+gmx_check_if_changed(ACCELERATION_CHANGED GMX_CPU_ACCELERATION)
+if (ACCELERATION_CHANGED AND DEFINED ACCELERATION_STATUS_MESSAGE)
+ message(STATUS "${ACCELERATION_STATUS_MESSAGE}")
+endif()
# Process QM/MM Settings
-string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
set(GMX_QMMM_GAUSSIAN 1)
elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
set(GMX_QMMM_ORCA 1)
elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
# nothing to do
-else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
- MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
-endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
+else()
+ gmx_invalid_option_value(GMX_QMMM_PROGRAM)
+endif()
# Process FFT library settings
-string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
set(PKG_FFT "")
set(PKG_FFT_LIBS "")
+# Intel 11 and up makes life somewhat easy if you just want to use
+# all their stuff. It's not easy if you only want some of their
+# stuff...
+set(MKL_MANUALLY FALSE)
+if (GMX_FFT_LIBRARY STREQUAL "MKL" AND
+ NOT (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11"))
+ # The user will have to provide the set of magic libraries in
+ # MKL_LIBRARIES (see below), which we cache (non-advanced), so that they
+ # don't have to keep specifying it, and can easily see that
+ # CMake is still using that information.
+ set(MKL_MANUALLY TRUE)
+endif()
set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
-set(MKL_LIBRARIES "" CACHE STRING "List of libraries for linking to MKL. Only used with GMX_FFT_LIBRARY=mkl. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
-set(MKL_INCLUDE_DIR "" CACHE PATH "Path to mkl.h (non-inclusive). Only used with GMX_FFT_LIBRARY=mkl.")
-mark_as_advanced(FORCE MKL_LIBRARIES)
-mark_as_advanced(FORCE MKL_INCLUDE_DIR)
+gmx_dependent_cache_variable(
+ MKL_LIBRARIES
+ "List of libraries for linking to MKL. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}"
+ STRING ""
+ MKL_MANUALLY)
+gmx_dependent_cache_variable(
+ MKL_INCLUDE_DIR
+ "Path to mkl.h (non-inclusive)."
+ PATH ""
+ MKL_MANUALLY)
if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
if(GMX_DOUBLE)
set(FFTW fftw)
message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
endif()
- if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
- MESSAGE(STATUS "Using external FFT library - FFTW3")
- endif()
+ set(FFT_STATUS_MESSAGE "Using external FFT library - FFTW3")
elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
# Intel 11 and up makes life somewhat easy if you just want to use
# all their stuff. It's not easy if you only want some of their
# stuff...
- if (CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_GREATER "11")
+ if (NOT MKL_MANUALLY)
# The next line takes care of everything for MKL
if (WIN32)
set(FFT_LINKER_FLAGS "/Qmkl=sequential")
set(MKL_ERROR_MESSAGE "Make sure you have configured your compiler so that ${FFT_LINKER_FLAGS} will work.")
else()
- # The user will have to provide the set of magic libraries in
- # MKL_LIBRARIES, which we cache (non-advanced), so that they
- # don't have to keep specifying it, and can easily see that
- # CMake is still using that information.
- set(MKL_LIBRARIES "${MKL_LIBRARIES}" CACHE STRING "User-specified libraries for linking to MKL")
- mark_as_advanced(CLEAR MKL_LIBRARIES)
include_directories(${MKL_INCLUDE_DIR})
- mark_as_advanced(CLEAR MKL_INCLUDE_DIR)
set(FFT_LIBRARIES "${MKL_LIBRARIES}")
set(MKL_ERROR_MESSAGE "The include path to mkl.h in MKL_INCLUDE_DIR, and the link libraries in MKL_LIBRARIES=${MKL_LIBRARIES} need to match what the MKL documentation says you need for your system. ${MKL_LIBRARIES_FORMAT_DESCRIPTION}")
# Convert the semi-colon separated list to a list of
set(GMX_FFT_MKL 1)
set(HAVE_LIBMKL 1)
- if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
- MESSAGE(STATUS "Using external FFT library - Intel MKL")
- endif()
-
-#elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
-# MESSAGE(STATUS "Using external FFT library - AMD core math library")
-# set(GMX_FFT_ACML 1)
+ set(FFT_STATUS_MESSAGE "Using external FFT library - Intel MKL")
elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
set(GMX_FFT_FFTPACK 1)
- if(NOT "${GMX_FFT_LIBRARY}" STREQUAL "${GMX_FFT_LIBRARY_PREVIOUS_VALUE}")
- MESSAGE(STATUS "Using internal FFT library - fftpack")
- endif()
+ set(FFT_STATUS_MESSAGE "Using internal FFT library - fftpack")
else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
- MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
+ gmx_invalid_option_value(GMX_FFT_LIBRARY)
endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
-set(GMX_FFT_LIBRARY_PREVIOUS_VALUE ${GMX_FFT_LIBRARY} CACHE INTERNAL "Previous value for GMX_FFT_LIBRARY, so that we can detect when it changes.")
+gmx_check_if_changed(FFT_CHANGED GMX_FFT_LIBRARY)
+if (FFT_CHANGED)
+ message(STATUS "${FFT_STATUS_MESSAGE}")
+endif()
-# enable threaded fftw3 if we've found it
+# enable threaded fftw3 if we've found it
if(FFTW3_THREADS OR FFTW3F_THREADS)
add_definitions(-DFFT5D_FFTW_THREADS)
endif()
include(gmxManageLinearAlgebraLibraries)
-set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
+# Whether GROMACS will really try to compile support for VMD plugins
+set(GMX_USE_PLUGINS OFF)
if(GMX_LOAD_PLUGINS)
if(CYGWIN OR NOT WIN32)
endif(GMX_LOAD_PLUGINS)
set(VMD_QUIETLY TRUE CACHE INTERNAL "")
-if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
- if(NOT CMAKE_CROSSCOMPILING)
- option(GMX_BUILD_MANPAGES "Build man pages" ON)
- else()
- message(STATUS "Building the man pages is not available when "
- "cross-compiling the developer version from git")
- endif()
-else()
- #make sure source package contains all man pages
- if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
- message(FATAL_ERROR "Man pages are missing from source package.")
- endif()
-endif()
-mark_as_advanced(GMX_BUILD_MANPAGES)
-
# Math and thread libraries must often come after all others when linking...
if(HAVE_LIBM)
- list(APPEND GMX_EXTRA_LIBRARIES m)
+ list(APPEND GMX_EXTRA_LIBRARIES m)
endif(HAVE_LIBM)
if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
endif()
if(GMX_FAHCORE)
- set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
+ set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
"Path to swindirect.h")
include_directories(${COREWRAP_INCLUDE_DIR})
- set_property(CACHE GMX_COOL_QUOTES PROPERTY VALUE OFF)
endif(GMX_FAHCORE)
# # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
# these are set after everything else
if (NOT GMX_SKIP_DEFAULT_CFLAGS)
set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
- set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_CXX_FLAGS}")
+ set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
else()
message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
- if(CMAKE_CXX_COMPILER_LOADED)
- message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CXXFLAGS}")
- message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
- message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
- endif()
+ message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
+ 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}")
endif()
#or because it was only partially detected (e.g. only for C but not C++ compiler)
unset(OpenMP_C_FLAGS CACHE)
unset(OpenMP_CXX_FLAGS CACHE)
- unset(OpenMP_LINKER_FLAGS CACHE)
- unset(OpenMP_SHARED_LINKER_FLAGS)
+else()
+ set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
+ set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
endif()
set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
# Output compiler and CFLAGS used
######################################
get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
-if (CMAKE_CXX_COMPILER_LOADED)
- get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
-endif ()
+get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
if(GMX_GPU)
get_cuda_compiler_info(CUDA_NVCC_COMPILER_INFO CUDA_NVCC_COMPILER_FLAGS)
endif(GMX_GPU)
-
########################################################################
-# Specify install locations and which subdirectories to process #
+# Specify install locations
########################################################################
-if (GMX_USE_RELATIVE_INSTALL_PATH)
- set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
- mark_as_advanced(GMX_INSTALL_PREFIX)
-else()
- set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
-endif()
+set(GMX_LIB_INSTALL_DIR lib CACHE STRING
+ "Library installation directory (default: lib)")
+set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
+ "Data installation directory under share/ (default: gromacs)")
+mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
-if ( NOT DEFINED GMXLIB )
- set(GMXLIB lib)
-endif()
-set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
+set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
-set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
+set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
-set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
+set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
+set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
########################################################################
# Set up binary and library suffixing
########################################################################
-set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
-set(GMX_LIBS_SUFFIX ""
- CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
+option(
+ GMX_DEFAULT_SUFFIX
+ "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)"
+ ON)
+gmx_dependent_cache_variable(
+ GMX_BINARY_SUFFIX
+ "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double)."
+ STRING ""
+ "NOT GMX_DEFAULT_SUFFIX")
+gmx_dependent_cache_variable(
+ GMX_LIBS_SUFFIX
+ "Suffix for GROMACS libraries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double)."
+ STRING ""
+ "NOT GMX_DEFAULT_SUFFIX")
if (GMX_DEFAULT_SUFFIX)
+ gmx_check_if_changed(SUFFIXES_CHANGED GMX_DEFAULT_SUFFIX)
set(GMX_BINARY_SUFFIX "")
set(GMX_LIBS_SUFFIX "")
if (GMX_LIB_MPI)
set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
endif(GMX_DOUBLE)
- mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
- if (NOT SUFFIX_QUIETLY)
+ if (SUFFIXES_CHANGED)
message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
- endif (NOT SUFFIX_QUIETLY)
+ endif ()
else(GMX_DEFAULT_SUFFIX)
- mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
- if (NOT SUFFIX_QUIETLY)
+ gmx_check_if_changed(SUFFIXES_CHANGED
+ GMX_DEFAULT_SUFFIX GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
+ if (SUFFIXES_CHANGED)
message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
- endif (NOT SUFFIX_QUIETLY)
+ endif ()
endif(GMX_DEFAULT_SUFFIX)
-set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
+if (GMX_BUILD_MDRUN_ONLY)
+ set(GMX_LIBS_SUFFIX "_mdrun${GMX_LIBS_SUFFIX}")
+endif ()
##################################################################
-# Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
+# Shared library settings
##################################################################
if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
set(CMAKE_SKIP_BUILD_RPATH FALSE)
set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
+else()
+ if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
+ set(CMAKE_INSTALL_NAME_DIR "@rpath")
+ set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
+ else()
+ set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
+ endif()
endif()
#COPYING file: Only necessary for binary distributions.
#Simpler to always install.
install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
-add_subdirectory(share)
-add_subdirectory(include)
+if(GMX_EXTERNAL_BOOST)
+ include_directories(${Boost_INCLUDE_DIRS})
+else()
+ include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
+ # typeid not supported for minimal internal version
+ # (would add significant amount of code)
+ add_definitions(-DBOOST_NO_TYPEID)
+ # TODO: Propagate the above settings to the installed CMakeFiles.txt template
+ # (from share/template/)
+ set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${INCL_INSTALL_DIR}/gromacs/external/boost")
+ if (NOT GMX_BUILD_MDRUN_ONLY)
+ install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
+ DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
+ COMPONENT development)
+ endif ()
+endif()
+
+if (GMX_BUILD_FOR_COVERAGE)
+ # Code heavy with asserts makes conditional coverage close to useless metric,
+ # as by design most of the false branches are impossible to trigger in
+ # correctly functioning code. And the benefit of testing those that could
+ # be triggered by using an API against its specification isn't usually
+ # worth the effort.
+ add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
+endif ()
+
+if (NOT GMX_BUILD_MDRUN_ONLY)
+ add_subdirectory(doxygen)
+ add_subdirectory(share)
+ add_subdirectory(scripts)
+endif ()
add_subdirectory(src)
-add_subdirectory(scripts)
# Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
# Don't bother the user after the first configure pass.
if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
- unset(CUDA_NOTFOUND_AUTO)
- unset(CUDA_NOTFOUND_MESSAGE)
endif()
set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
IMMEDIATE @ONLY)
###########################
ADD_CUSTOM_TARGET(uninstall
- "${CMAKE_COMMAND}" -P
+ "${CMAKE_COMMAND}" -P
"${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
###########################
# Tests #
########################################################################
-include(CTest)
-mark_as_advanced(BUILD_TESTING)
-#gmxtests target builds all binaries required for running gmxtest
-add_custom_target(gmxtests DEPENDS grompp mdrun pdb2gmx gmxcheck editconf)
IF(BUILD_TESTING)
enable_testing()
- add_subdirectory(tests)
- if(REGRESSIONTEST_PATH)
- #check target builds all to run tests and the runs tests
- add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
+ #"check" target builds and runs all tests
+ add_custom_target(check COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure)
+ add_dependencies(check tests)
+ # TODO: This would be better within tests/CMakeLists.txt
+ if (NOT GMX_BUILD_MDRUN_ONLY)
+ #gmxtests target builds all binaries required for running gmxtest
+ add_custom_target(gmxtests DEPENDS gmx links)
add_dependencies(check gmxtests)
- else()
- add_custom_target(check COMMAND ${CMAKE_COMMAND} -E echo "WARNING: No tests are run. Running the tests requires either of the cmake variables REGRESSIONTEST_PATH or REGRESSIONTEST_DOWNLOAD to be set.")
+ add_subdirectory(tests)
endif()
+ #TODO: Add warning if NOT REGRESSIONTEST_PATH OR NOT GMX_XML that regression/unit tests are not run.
ENDIF()
+########################################################################
+# Manual #
+########################################################################
+
+option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
+mark_as_advanced(GMX_BUILD_MANUAL)
+if(GMX_BUILD_MANUAL)
+ # Make sure we only do detection of manual-building dependencies
+ # when the user opted in for that.
+ add_subdirectory(manual)
+endif()
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff