2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014,2015,2016,2017, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 3.4.3)
37 # CMake modules/macros are in a subdirectory to keep this file cleaner
38 # This needs to be set before project() in order to pick up toolchain files
39 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
43 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
44 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
45 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
47 # Set up common version variables, as well as general information about
48 # the build tree (whether the build is from a source package or from a git
49 # repository). Also declares a few functions that will be used for generating
50 # version info files later.
51 include(gmxBuildTreeInfo)
52 include(gmxVersionInfo)
54 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
55 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
57 if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
58 message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
61 include(gmxBuildTypeReference)
62 include(gmxBuildTypeProfile)
63 include(gmxBuildTypeTSAN)
64 include(gmxBuildTypeASAN)
65 include(gmxBuildTypeMSAN)
66 include(gmxBuildTypeReleaseWithAssert)
68 if(NOT CMAKE_BUILD_TYPE)
69 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference RelWithAssert Profile TSAN ASAN MSAN." FORCE)
70 # Set the possible values of build type for cmake-gui
71 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
72 "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN")
74 if(CMAKE_CONFIGURATION_TYPES)
75 # Add appropriate GROMACS-specific build types for the Visual
76 # Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
77 # are already present by default).
78 list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
79 list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
80 set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
81 "List of configuration types"
84 set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE)
86 set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
88 include(gmxCTestUtilities)
91 include(gmxCPackUtilities)
94 # Variables that accumulate stuff influencing the installed headers
95 set(INSTALLED_HEADER_INCLUDE_DIRS "")
96 set(INSTALLED_HEADER_DEFINITIONS "")
98 ########################################################################
99 # Global non-cache variables for implementing the build system
100 ########################################################################
102 # These variables collect libraries that GROMACS requires for
103 # linking. They should be appended to with list(APPEND ${name}
104 # new-library) calls. They are:
105 # - Libraries that are required for libgromacs (only)
106 set(GMX_EXTRA_LIBRARIES "")
107 # - Libraries that are required for all code in the repository
108 set(GMX_COMMON_LIBRARIES "")
109 # - Libraries that all code linked against libgromacs needs
110 # (i.e., something that is exposed in installed headers).
111 set(GMX_PUBLIC_LIBRARIES "")
113 ########################################################################
114 # Check and warn if cache generated on a different host is being reused
115 ########################################################################
117 execute_process(COMMAND hostname
118 OUTPUT_VARIABLE TMP_HOSTNAME
119 OUTPUT_STRIP_TRAILING_WHITESPACE)
120 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
122 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
123 is being reused! This could lead to inconsistencies; therefore, it is
124 recommended to regenerate the cache!")
126 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
127 "Hostname of the machine where the cache was generated.")
130 ########################################################################
131 # Detect architecture before setting options so we can alter defaults
132 ########################################################################
133 # Detect the architecture the compiler is targetting, detect
134 # SIMD instructions possibilities on that hardware, suggest SIMD instruction set
135 # to use if none is specified, and populate the cache option for CPU
137 include(gmxDetectTargetArchitecture)
138 gmx_detect_target_architecture()
140 # Permit the user to specify a particular standard library, e.g. compiling
141 # with "-stdlib=libc++" and linking with "-lc++abi -lc++" to get clang's libcxx.
142 set(GMX_STDLIB_CXX_FLAGS "" CACHE STRING "Compiler flag for a C++ standard library flavour")
143 set(GMX_STDLIB_LIBRARIES "" CACHE STRING "Linker libraries for a particular C++ standard library")
144 mark_as_advanced(GMX_STDLIB_CXX_FLAGS)
145 mark_as_advanced(GMX_STDLIB_LIBRARIES)
147 ########################################################################
148 # Detect CXX11 support and flags
149 ########################################################################
150 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
151 # are used with permission from CMake v3.0.0 so that GROMACS can detect
152 # invalid options with the Intel Compilers, and we have added a line
153 # to detect warnings with the Fujitsu compilers on K computer and ICC.
154 # CMake-3.0 also has a bug where the FAIL_REGEX pattern for AIX contains
155 # a semicolon. Since this is also used as a separator in lists inside CMake,
156 # that string ends up being split into two separate patterns, and the last
157 # part is just a single word that also matches other messages. We solved this
158 # by replacing the semicolon with a period that matches any character.
160 # These files should be removed from the source tree when a CMake version that
161 # includes the features in question becomes required for building GROMACS.
162 include(CheckCCompilerFlag)
163 include(CheckCXXCompilerFlag)
165 # This must come early, since some of our configuration flag tests
166 # depend on being able to compile C++11 source files.
167 include(gmxTestCXX11)
168 gmx_test_cxx11(GMX_CXX11_FLAGS GMX_STDLIB_CXX_FLAGS GMX_STDLIB_LIBRARIES)
170 # Make sure all C++ code will be compiled in C++11 mode, with the
171 # expected standard library.
172 set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${GMX_CXX11_FLAGS} ${GMX_STDLIB_CXX_FLAGS}")
174 ########################################################################
175 # User input options #
176 ########################################################################
177 include(gmxOptionUtilities)
179 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
181 # Fujitsu only has SIMD in double precision, so this will be faster
182 gmx_set_boolean(GMX_DOUBLE_DEFAULT GMX_TARGET_FUJITSU_SPARC64)
183 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
184 option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
185 mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
187 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
188 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
189 gmx_dependent_option(
191 "Enable MPI_IN_PLACE for MPIs that have it defined"
194 mark_as_advanced(GMX_MPI_IN_PLACE)
195 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
196 mark_as_advanced(GMX_FAHCORE)
198 option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
199 mark_as_advanced(GMX_COOL_QUOTES)
200 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
202 option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
204 # Decide on GPU settings based on user-settings and GPU/CUDA
205 # detection. GCC 4.8 requires CUDA 6.0 (but we choose 6.5 for the
206 # preliminary C++11 support), icc 15 requires CUDA 7.0, and VS2015
209 set(REQUIRED_CUDA_VERSION 8.0)
210 elseif(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
211 set(REQUIRED_CUDA_VERSION 7.0)
213 set(REQUIRED_CUDA_VERSION 6.5)
215 set(REQUIRED_CUDA_COMPUTE_CAPABILITY 2.0)
217 # OpenCL required version: 1.1 or newer
218 set(REQUIRED_OPENCL_MIN_VERSION 1.1)
220 if(NOT GMX_USE_OPENCL)
221 # CUDA detection is done only if GMX_USE_OPENCL is OFF.
222 include(gmxManageGPU)
223 set(GMX_USE_CUDA ${GMX_GPU})
225 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_CUDA")
227 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_NONE")
230 #Now the OpenCL path (for both AMD and NVIDIA)
232 include(gmxManageOpenCL)
233 set(GMX_GPU_ACCELERATION_FRAMEWORK "GMX_GPU_OPENCL")
235 message(FATAL_ERROR "OpenCL requested but GPU option is not enabled (try -DGMX_GPU=on) ")
239 include(gmxDetectSimd)
240 gmx_detect_simd(GMX_SUGGESTED_SIMD)
242 gmx_option_multichoice(
244 "SIMD instruction set for CPU kernels and compiler optimization"
245 "${GMX_SUGGESTED_SIMD}"
246 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)
249 set(GMX_FFT_LIBRARY_DEFAULT "mkl")
251 set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
254 gmx_option_multichoice(
257 "${GMX_FFT_LIBRARY_DEFAULT}"
258 fftw3 mkl "fftpack[built-in]")
259 gmx_dependent_option(
261 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
263 "GMX_FFT_LIBRARY STREQUAL FFTW3")
264 gmx_dependent_option(
265 GMX_DISABLE_FFTW_MEASURE
266 "Do not optimize FFTW setups (not needed with SSE)"
268 "GMX_FFT_LIBRARY STREQUAL FFTW3")
269 mark_as_advanced(GMX_BUILD_OWN_FFTW)
270 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
272 gmx_option_multichoice(
274 "QM package for QM/MM"
276 none gaussian mopac gamess orca)
278 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
279 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
281 # This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
283 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
284 mark_as_advanced(GMX_BROKEN_CALLOC)
286 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
288 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
290 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
292 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
293 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
295 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
296 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
298 option(GMX_BUILD_FOR_COVERAGE
299 "Tune build for better code coverage metrics (e.g., disable asserts)"
301 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
303 option(GMX_DEVELOPER_BUILD
304 "Enable Developer convenience features: always build unit-tests"
306 mark_as_advanced(GMX_DEVELOPER_BUILD)
308 gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
309 option(GMX_COMPILER_WARNINGS
310 "Enable a default set of compiler warnings"
311 ${GMX_COMPILER_WARNINGS_DEFAULT})
312 mark_as_advanced(GMX_COMPILER_WARNINGS)
313 # Always turn on compiler warnings with a developer build.
314 gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
316 option(GMX_BUILD_SHARED_EXE
317 "Build exectuables as shared binaries. If not set, this disables rpath and dynamic linker flags in an attempt to build a static binary, but this may require setting up the toolchain properly and making appropriate libraries available."
319 mark_as_advanced(GMX_BUILD_SHARED_EXE)
321 ######################################################################
322 # Detect OpenMP support
323 ######################################################################
324 # The OpenMP detection _must_ come before tests for other CFLAGS.
325 include(gmxManageOpenMP)
329 ######################################################################
331 # These need to be done early (before further tests).
332 #####################################################################
337 # This variable should be used for additional compiler flags which are not
338 # generated in gmxCFlags nor are SIMD or MPI related.
339 set(EXTRA_C_FLAGS "")
340 set(EXTRA_CXX_FLAGS "")
342 # Run through a number of tests for buggy compilers and other issues
343 include(gmxTestCompilerProblems)
344 gmx_test_compiler_problems()
346 # Implement double-precision option. This is complicated because we
347 # need installed headers to use the precision mode of the build that
348 # produced the library, but cannot use config.h in that case. We also
349 # want such variables to always have a definition, because #if is more
350 # robust than #ifdef. So, we put this value on the compiler command
353 # GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
354 # because no installed header needs it
356 set(GMX_DOUBLE_VALUE 1)
358 set(GMX_DOUBLE_VALUE 0)
360 add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
361 list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
364 list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
365 add_definitions(-DGMX_HAVE_WINSOCK)
370 ########################################################################
371 # Basic system tests (standard libraries, headers, functions, types) #
372 ########################################################################
373 include(CheckIncludeFiles)
374 include(CheckIncludeFileCXX)
375 check_include_files(unistd.h HAVE_UNISTD_H)
376 check_include_files(pwd.h HAVE_PWD_H)
377 check_include_files(dirent.h HAVE_DIRENT_H)
378 check_include_files(time.h HAVE_TIME_H)
379 check_include_files(sys/time.h HAVE_SYS_TIME_H)
380 check_include_files(io.h HAVE_IO_H)
381 check_include_files(sched.h HAVE_SCHED_H)
383 check_include_files(regex.h HAVE_POSIX_REGEX)
384 # TODO: It could be nice to inform the user if no regex support is found,
385 # as selections won't be fully functional.
387 include(CheckCXXSymbolExists)
388 check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
389 check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
390 check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
391 check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
392 check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
393 check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
394 check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
395 check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
397 # We cannot check for the __builtins as symbols, but check if code compiles
398 check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
399 check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
401 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
402 check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE64)
403 elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
404 check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
405 check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
408 include(CheckLibraryExists)
409 find_library(HAVE_LIBM m)
410 mark_as_advanced(HAVE_LIBM)
411 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
412 check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
414 include(TestSchedAffinity)
415 test_sched_affinity(HAVE_SCHED_AFFINITY)
417 # Aligned memory allocation. We need to check for both mm_malloc(),
418 # posix_memalign(), memalign(), and on windows also _aligned_malloc()
419 include(gmxTestMMMalloc)
420 gmx_test_mm_malloc(HAVE__MM_MALLOC)
421 check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
422 check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
424 # No need to waste time on this test on platforms where it will never be true
425 check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
428 include(TestBigEndian)
429 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
431 gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
433 # Management of GROMACS options for specific toolchains should go
434 # here. Because the initial settings for some of the main options have
435 # already happened, but things like library detection and MPI compiler
436 # feature detection have not, the docstrings for any over-rides of
437 # GROMACS defaults or user settings will make sense. Also, any
438 # toolchain-related reasons for choosing whether to detect various
439 # things can be sorted out now, before the detection takes place.
440 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
441 include(gmxManageBlueGene)
444 if(GMX_TARGET_FUJITSU_SPARC64)
445 include(gmxManageFujitsuSparc64)
448 ########################################################################
449 #Process MPI settings
450 ########################################################################
451 include(gmxManageMPI)
454 ########################################################################
455 #Process shared/static library settings
456 ########################################################################
457 include(gmxManageSharedLibraries)
460 ########################################################################
461 # Find external packages #
462 ########################################################################
464 # Unconditionally find the package, as it is also required for unit
465 # tests. This exports LIBXML2_FOUND, which we should not use because
466 # it does not tell us that linking will succeed. Instead, we test that
468 #if(DEFINED LIBXML2_LIBRARIES)
469 # set(LibXml2_FIND_QUIETLY TRUE)
471 #find_package(LibXml2)
472 #include(gmxTestLibXml2)
473 #gmx_test_libxml2(HAVE_LIBXML2)
474 #option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
476 #mark_as_advanced(GMX_XML)
477 # Don't actually do anything, since libxml2 is currently not used by libgromacs
478 #if(GMX_XML AND NOT HAVE_LIBXML2)
479 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
482 # include_directories(${LIBXML2_INCLUDE_DIR})
483 # set(PKG_XML libxml-2.0)
484 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
487 if(DEFINED HWLOC_LIBRARIES)
488 set(Hwloc_FIND_QUIETLY TRUE)
490 find_package(Hwloc 1.5)
492 if (HWLOC_LIBRARIES MATCHES ".a$")
493 set(_STATIC_HWLOC TRUE)
496 gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
497 if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED)
498 message(STATUS "Static hwloc library found, will not attempt using it as it could lead to link-time errors. To use the detected library, manually set GMX_HWLOC=ON and you will likely have to pass appropriate linker flags too to satisfy the link-time dependencies of your hwloc library. Try \"pkg-config --libs --static hwloc\" for suggestions on what you will need.")
499 set(GMX_HWLOC_DEFAULT OFF)
501 set(GMX_HWLOC_DEFAULT ON)
504 set(GMX_HWLOC_DEFAULT OFF)
506 option(GMX_HWLOC "Add support for hwloc Portable Hardware locality library" ${GMX_HWLOC_DEFAULT})
509 include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
510 list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
512 message(FATAL_ERROR "Hwloc package support requested, but not found.")
516 option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
517 mark_as_advanced(GMX_EXTERNAL_TINYXML2)
518 if(GMX_EXTERNAL_TINYXML2)
519 # Find an external TinyXML-2 library.
520 find_package(TinyXML-2 3.0.0)
521 set(HAVE_TINYXML2 ${TinyXML2_FOUND})
522 if(NOT HAVE_TINYXML2)
523 message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
527 option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
528 mark_as_advanced(GMX_EXTRAE)
533 include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
536 message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
540 option(GMX_X11 "Use X window system" OFF)
543 # X11 includes/libraries are only set in the ngmx subdirectory!
546 "X11 include files and/or libraries were not found. "
547 "Set GMX_X11=OFF to compile without X11 support. "
548 "gmx view will not be available.")
550 include_directories(SYSTEM ${X11_INCLUDE_DIR})
554 # Enable core threading facilities
555 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
556 # Enable tMPI C++ support
559 # enable MPI functions
561 set(MPI_IN_PLACE_EXISTS 1)
563 # If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
564 if (TMPI_ATOMICS_DISABLED)
565 add_definitions(-DTMPI_ATOMICS_DISABLED)
568 include(gmxManageTNG)
570 include(gmxManageLmfit)
573 # now that we have detected the dependencies, do the second configure pass
582 set(GMX_NATIVE_WINDOWS 1)
583 # This makes windows.h not declare min/max as macros that would break
584 # C++ code using std::min/std::max.
585 add_definitions(-DNOMINMAX)
588 if(CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Work-around for cmake bug #10837
589 if (CMAKE_COMPILER_IS_GNUCC OR CMAKE_C_COMPILER_ID MATCHES "Intel" OR CMAKE_C_COMPILER_ID MATCHES "Clang")
590 set(CMAKE_INCLUDE_SYSTEM_FLAG_C "-isystem ")
592 if (CMAKE_COMPILER_IS_GNUCXX OR CMAKE_CXX_COMPILER_ID MATCHES "Intel" OR CMAKE_CXX_COMPILER_ID MATCHES "Clang")
593 set(CMAKE_INCLUDE_SYSTEM_FLAG_CXX "-isystem ")
597 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
598 mark_as_advanced(GMX_BUILD_UNITTESTS)
599 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
601 ########################################################################
602 # Our own GROMACS tests
603 ########################################################################
605 add_definitions( -DHAVE_CONFIG_H )
606 include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
607 # TODO required at high level because both libgromacs and progs/mdrun
608 # require it, both for thread-MPI and its atomics and mutexes.
609 include_directories(BEFORE SYSTEM ${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include)
610 # Required for config.h, maybe should only be set in src/CMakeLists.txt
611 include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
613 include(gmxTestInlineASM)
614 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
616 include(gmxSetBuildInformation)
617 gmx_set_build_information()
619 # - the build system's CPU supports it
620 # - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
621 # at this point means that the user set it).
622 # Note: it's better to not use the later set value of GMX_SIMD because
623 # it reflects the system's capability of both compiling and running AVX code.
624 # TODO: After merge with 5.0 one could implement a cache variable dependency
625 # such that GMX_USE_RDTSCP can change if GMX_SIMD is changed to AVX
626 # after the first cmake pass.
627 if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_SIMD MATCHES "AVX")
628 set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
630 set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
632 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)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
633 mark_as_advanced(GMX_USE_RDTSCP)
638 include(gmxTestLargeFiles)
639 gmx_test_large_files(GMX_LARGEFILES)
641 include(gmxTestSignal)
642 gmx_test_sigusr1(HAVE_SIGUSR1)
644 include(gmxTestPipes)
645 gmx_test_pipes(HAVE_PIPES)
647 check_include_file_cxx(regex HAVE_CXX11_REGEX)
650 gmx_test_xdr(GMX_SYSTEM_XDR)
651 if(NOT GMX_SYSTEM_XDR)
652 set(GMX_INTERNAL_XDR 1)
656 ##################################################
657 # Process SIMD instruction settings
658 ##################################################
659 # This checks what flags to add in order to
660 # support the SIMD instructions we need, it sets
661 # correct defines for the SIMD instructions supported,
662 # and adds advanced options to control accuracy
663 # for SIMD math operations.
664 include(gmxManageSimd)
667 include(gmxManageCycleCounters)
668 gmx_manage_cycle_counters()
670 # Process QM/MM Settings
671 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
672 set(GMX_QMMM_GAUSSIAN 1)
673 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
674 set(GMX_QMMM_MOPAC 1)
675 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
676 set(GMX_QMMM_GAMESS 1)
677 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
679 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
682 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
686 ##################################################
687 # Process FFT library settings
688 ##################################################
689 include(gmxManageFFTLibraries)
692 include(gmxManageLinearAlgebraLibraries)
694 include(gmxManagePluginSupport)
697 if(NOT GMX_VMD_PLUGIN_PATH)
702 # Link real-time library for POSIX timers. The check for clock_gettime
703 # confirms the linkability of rt.
704 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
705 list(APPEND GMX_EXTRA_LIBRARIES rt)
708 # Math and thread libraries must often come after all others when linking...
710 list(APPEND GMX_PUBLIC_LIBRARIES m)
713 option(GMX_NACL "Configure for Native Client builds" OFF)
715 list(APPEND GMX_EXTRA_LIBRARIES nosys)
716 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
717 # TODO: Is this still necessary with the check for its presence?
721 mark_as_advanced(GMX_NACL)
724 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
725 "Path to swindirect.h")
726 include_directories(${COREWRAP_INCLUDE_DIR})
729 # Value of GMX_BUILD_HELP=AUTO tries to generate things, but will only
730 # produce warnings if that fails.
731 set(build_help_default AUTO)
732 if (SOURCE_IS_SOURCE_DISTRIBUTION OR CMAKE_CROSSCOMPILING)
733 set(build_help_default OFF)
735 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)" ${build_help_default})
736 mark_as_advanced(GMX_BUILD_HELP)
737 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
739 "Rebuilding shell completions or man pages is not supported for "
740 "in-source builds from a source distribution. "
741 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
744 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
745 # these are set after everything else
746 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
747 set(CMAKE_C_FLAGS "${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
748 set(CMAKE_CXX_FLAGS "${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
749 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
750 set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
752 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
753 message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
754 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
755 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
756 message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
757 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
758 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
759 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
760 message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
764 #Unset all OpenMP flags in case OpenMP was disabled either by the user
765 #or because it was only partially detected (e.g. only for C but not C++ compiler)
766 unset(OpenMP_C_FLAGS CACHE)
767 unset(OpenMP_CXX_FLAGS CACHE)
769 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
770 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
773 ########################################################################
774 # Specify install locations
775 ########################################################################
776 # Use GNUInstallDirs to set paths on multiarch systems.
777 include(GNUInstallDirs)
779 # Customization for the installation tree paths.
780 set(GMX_LIB_INSTALL_DIR ${CMAKE_INSTALL_LIBDIR} CACHE STRING
781 "Library installation directory (default: ${CMAKE_INSTALL_LIBDIR})")
782 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
783 "Data installation directory under share/ (default: gromacs)")
784 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
786 # These variables are used internally to provide a central location for
787 # customizing the install locations.
788 set(LIB_INSTALL_DIR ${GMX_LIB_INSTALL_DIR})
789 set(BIN_INSTALL_DIR bin)
790 # This variable also gets written into config.h for use in finding the data
792 set(DATA_INSTALL_DIR share/${GMX_DATA_INSTALL_DIR})
793 set(MAN_INSTALL_DIR share/man)
794 # If the nesting level wrt. the installation root is changed,
795 # gromacs-config.cmake.cmakein needs to be adapted.
796 set(CMAKE_INSTALL_DIR share/cmake)
797 # TODO: Make GMXRC adapt if this is changed
798 set(PKGCONFIG_INSTALL_DIR ${LIB_INSTALL_DIR}/pkgconfig)
799 set(OCL_INSTALL_DIR ${DATA_INSTALL_DIR}/opencl)
800 set(INCL_INSTALL_DIR include)
802 list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${INCL_INSTALL_DIR})
804 # Binary and library suffix options
805 include(gmxManageSuffixes)
807 ################################################################
808 # Shared library load path settings
809 ################################################################
810 if(NOT GMX_BUILD_SHARED_EXE)
812 set(CMAKE_SKIP_RPATH TRUE)
813 set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
814 set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
816 # The build folder always has bin/ and lib/; if we are also going to
817 # install to lib/, then the installation RPATH works also in the build
818 # tree. This makes installation slightly faster (no need to rewrite the
819 # RPATHs), and makes the binaries in the build tree relocatable.
820 if(GMX_LIB_INSTALL_DIR STREQUAL "lib")
821 set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
823 # Set the RPATH as relative to the executable location to make the
824 # binaries relocatable.
825 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") #Assume OS X >=10.5
826 set(CMAKE_INSTALL_RPATH "\$ORIGIN/../${GMX_LIB_INSTALL_DIR}")
828 set(CMAKE_INSTALL_RPATH "@executable_path/../${GMX_LIB_INSTALL_DIR}")
830 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
831 set(CMAKE_MACOSX_RPATH 1)
834 #COPYING file: Only necessary for binary distributions.
835 #Simpler to always install.
836 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
838 if (GMX_BUILD_FOR_COVERAGE)
839 # Code heavy with asserts makes conditional coverage close to useless metric,
840 # as by design most of the false branches are impossible to trigger in
841 # correctly functioning code. And the benefit of testing those that could
842 # be triggered by using an API against its specification isn't usually
844 add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
848 include(tests/CheckTarget.cmake)
851 if (NOT GMX_BUILD_MDRUN_ONLY)
852 add_subdirectory(docs)
853 add_subdirectory(share)
854 add_subdirectory(scripts)
856 add_subdirectory(src)
859 add_subdirectory(tests)
862 gmx_cpack_write_config()
864 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
865 # Don't bother the user after the first configure pass.
866 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
867 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
869 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
871 #######################
873 #######################
874 CONFIGURE_FILE( "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
875 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
877 ###########################
878 ADD_CUSTOM_TARGET(uninstall
879 "${CMAKE_COMMAND}" -P
880 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
881 ###########################
882 set_directory_properties(PROPERTIES
883 ADDITIONAL_MAKE_CLEAN_FILES "install_manifest.txt")