1 cmake_minimum_required(VERSION 2.8)
5 mark_as_advanced(DART_ROOT)
7 # PROJECT_VERSION should have the following structure:
8 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
10 # The "-dev" suffix is important to keep because it makes possible to distinguish
11 # between a build from official release and a build from git release branch on a
12 # machine with no git.
14 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
15 set(PROJECT_VERSION "4.6-dev")
16 set(CUSTOM_VERSION_STRING ""
17 CACHE STRING "Custom version string (if empty, use hard-coded default)")
18 mark_as_advanced(CUSTOM_VERSION_STRING)
19 if (CUSTOM_VERSION_STRING)
20 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
21 endif (CUSTOM_VERSION_STRING)
23 # It is a bit irritating, but this has to be set separately for now!
24 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
25 SET(CPACK_PACKAGE_VERSION_MINOR "6")
26 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
29 # Cmake modules/macros are in a subdirectory to keep this file cleaner
30 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
32 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
33 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
36 if(NOT CMAKE_BUILD_TYPE)
37 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
38 endif(NOT CMAKE_BUILD_TYPE)
42 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
43 set(CPACK_PACKAGE_VENDOR "gromacs.org")
44 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
45 set(CPACK_SET_DESTDIR "ON")
46 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
47 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
48 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
49 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
50 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
52 #must come after all cpack settings!
55 ########################################################################
56 # Check and warn if cache generated on a different host is being reused
57 ########################################################################
59 execute_process(COMMAND hostname
60 OUTPUT_VARIABLE TMP_HOSTNAME
61 OUTPUT_STRIP_TRAILING_WHITESPACE)
62 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
64 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
65 is being reused! This could lead to inconsitencies; therefore, it is
66 recommended to regenerate the cache!")
68 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
69 "Hostname of the machine where the cache was generated.")
72 ########################################################################
73 # Fix stupid flags on Windows
74 ########################################################################
75 SET(SHARED_LIBS_DEFAULT ON)
76 IF( (CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES "NMake") AND MSVC )
77 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
78 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
79 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
80 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
81 SET(SHARED_LIBS_DEFAULT OFF)
84 IF(CMAKE_GENERATOR MATCHES "NMake" AND CMAKE_C_COMPILER_ID MATCHES "Intel")
85 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
86 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
87 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
88 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
89 SET(SHARED_LIBS_DEFAULT OFF)
92 set(GMX_EXTRA_LIBRARIES)
96 ######################################################################
98 # these need ot be done early (before further tests).
99 #####################################################################
101 include(CheckCCompilerFlag)
102 include(CheckCXXCompilerFlag)
107 ########################################################################
108 # User input options #
109 ########################################################################
110 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
111 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
112 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
113 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
114 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
115 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
116 mark_as_advanced(GMX_POWERPC_INVSQRT)
117 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
118 mark_as_advanced(GMX_FAHCORE)
119 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
120 set(GMX_ACCELERATION "auto"
121 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
123 set(GMX_FFT_LIBRARY "fftw3"
124 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
125 option(GMX_DISABLE_FFTW_MEASURE
126 "Do not optimize FFTW setups (not needed with SSE)" OFF)
127 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
128 set(GMX_QMMM_PROGRAM "none"
129 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
130 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
131 mark_as_advanced(GMX_BROKEN_CALLOC)
132 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
133 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
134 mark_as_advanced(GMX_MPI_IN_PLACE)
135 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
136 mark_as_advanced(GMX_LOAD_PLUGINS)
139 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
140 mark_as_advanced(GMX_IA32_ASM)
141 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
142 mark_as_advanced(GMX_X86_64_ASM)
144 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
146 option(USE_VERSION_H "Generate development version string/information" ON)
147 mark_as_advanced(USE_VERSION_H)
149 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
151 if(UNIX AND NOT APPLE)
152 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
153 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
156 ########################################################################
157 # Set up binary and library suffixing
158 ########################################################################
159 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
160 set(GMX_LIBS_SUFFIX ""
161 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
162 if (GMX_DEFAULT_SUFFIX)
163 set(GMX_BINARY_SUFFIX "")
164 set(GMX_LIBS_SUFFIX "")
166 set(GMX_BINARY_SUFFIX "_mpi")
167 set(GMX_LIBS_SUFFIX "_mpi")
170 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
171 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
174 set (GMX_BINARY_SUFFIX "-gpu")
175 set (GMX_LIBS_SUFFIX "_gpu")
177 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
178 if (NOT SUFFIX_QUIETLY)
179 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
180 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
181 endif (NOT SUFFIX_QUIETLY)
182 else(GMX_DEFAULT_SUFFIX)
183 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
184 if (NOT SUFFIX_QUIETLY)
185 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
186 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
187 endif (NOT SUFFIX_QUIETLY)
188 endif(GMX_DEFAULT_SUFFIX)
189 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
193 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
195 if(GMX_SOFTWARE_INVSQRT)
196 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
197 endif(GMX_SOFTWARE_INVSQRT)
198 if(GMX_POWERPC_INVSQRT)
199 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
200 endif(GMX_POWERPC_INVSQRT)
202 ########################################################################
203 #Process MPI settings
204 ########################################################################
205 include(gmxManageMPI)
207 #######################################################################
208 # Check for options incompatible with OpenMM build #
209 #######################################################################
211 cmake_minimum_required(VERSION 2.6.4)
212 # we'll use the built-in fft to avoid unnecessary dependencies
213 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
214 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
215 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
216 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
217 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
220 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
223 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
224 set(GMX_THREAD_MPI OFF CACHE BOOL
225 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
226 endif(GMX_THREAD_MPI)
228 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
229 set(GMX_OPENMP OFF CACHE BOOL
230 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
232 if(GMX_SOFTWARE_INVSQRT)
233 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
234 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
235 endif(GMX_SOFTWARE_INVSQRT)
236 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
237 if(NOT GMX_ACCELERATION STREQUAL "NONE")
238 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
239 set(GMX_ACCELERATION "none" CACHE STRING
240 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
243 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
246 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
248 # mark as advanced the unused variables
249 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
250 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
252 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
253 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
257 ########################################################################
258 # Basic system tests (standard libraries, headers, functions, types) #
259 ########################################################################
260 include(CheckIncludeFiles)
261 check_include_files(string.h HAVE_STRING_H)
262 check_include_files(math.h HAVE_MATH_H)
263 check_include_files(limits.h HAVE_LIMITS_H)
264 check_include_files(memory.h HAVE_MEMORY_H)
265 check_include_files(unistd.h HAVE_UNISTD_H)
266 check_include_files(direct.h HAVE_DIRECT_H)
267 check_include_files(pwd.h HAVE_PWD_H)
268 check_include_files(stdint.h HAVE_STDINT_H)
269 check_include_files(stdlib.h HAVE_STDLIB_H)
270 check_include_files(pthread.h HAVE_PTHREAD_H)
271 check_include_files(dirent.h HAVE_DIRENT_H)
272 check_include_files(inttypes.h HAVE_INTTYPES_H)
273 check_include_files(regex.h HAVE_REGEX_H)
274 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
275 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
276 check_include_files(sys/time.h HAVE_SYS_TIME_H)
277 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
278 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
280 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
281 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
282 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
283 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
284 check_include_files(io.h HAVE_IO_H)
287 include(CheckFunctionExists)
288 check_function_exists(strcasecmp HAVE_STRCASECMP)
289 check_function_exists(strdup HAVE_STRDUP)
290 check_function_exists(vprintf HAVE_VPRINTF)
291 check_function_exists(memcmp HAVE_MEMCMP)
292 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
293 check_function_exists(memalign HAVE_MEMALIGN)
294 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
295 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
296 check_function_exists(isnan HAVE_ISNAN)
297 check_function_exists(_isnan HAVE__ISNAN)
298 check_function_exists(fsync HAVE_FSYNC)
299 check_function_exists(_fileno HAVE__FILENO)
300 check_function_exists(fileno HAVE_FILENO)
301 check_function_exists(_commit HAVE__COMMIT)
303 include(CheckLibraryExists)
304 check_library_exists(m sqrt "" HAVE_LIBM)
305 check_library_exists(m cbrt "" HAVE_CBRT)
308 include(CheckTypeSize)
310 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
311 check_type_size("int" SIZEOF_INT)
312 check_type_size("long int" SIZEOF_LONG_INT)
313 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
314 check_type_size("off_t" SIZEOF_OFF_T)
315 check_type_size("void *" SIZEOF_VOIDP)
317 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
319 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
320 set(GMX_64_BIT FALSE)
321 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
323 # Check for some basic types that we *need*, so set these to int if they are not present
324 check_type_size(uid_t uid_t)
331 check_type_size(gid_t gid_t)
338 check_type_size(size_t size_t)
345 check_type_size(off_t off_t)
352 include(TestBigEndian)
353 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
358 ########################################################################
359 # Find external packages #
360 ########################################################################
361 if(UNIX AND NOT APPLE)
362 if(GMX_PREFER_STATIC_LIBS)
363 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
364 if(BUILD_SHARED_LIBS)
365 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
366 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
371 option(GMX_XML "Use libxml2 to parse xml files" ON)
373 find_package(LibXml2)
376 include_directories(${LIBXML2_INCLUDE_DIR})
377 set(PKG_XML libxml-2.0)
378 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
383 option(GMX_GSL "Add support for gsl" OFF)
388 include_directories(${GSL_INCLUDE_DIR})
394 option(GMX_X11 "Use X window system" OFF)
397 # X11 includes/libraries are only set in the ngmx subdirectory!
404 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
406 set(THREAD_MPI_LIB thread_mpi)
408 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
409 endif(GMX_THREAD_MPI)
412 set(CUDA_BUILD_EMULATION OFF)
413 find_package(CUDA 3.1 REQUIRED)
414 add_definitions(-DGMX_OPENMM)
415 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
416 set(CUDA_VERBOSE_BUILD ON)
422 find_package(OpenMP REQUIRED)
423 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
424 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
425 add_definitions(-DGMX_OPENMP)
429 find_library(ACCELERATE_FRAMEWORK Accelerate)
430 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
437 # only bother with finding git and using version.h if the source is a git repo
438 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
440 # We need at least git v1.5.1 be able to parse git's date output. If not
441 # found or the version is too small, we can't generate version information.
444 # Find out the git version
445 if(GIT_FOUND AND NOT GIT_VERSION)
446 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
447 OUTPUT_VARIABLE _exec_out
448 OUTPUT_STRIP_TRAILING_WHITESPACE)
449 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
450 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
451 mark_as_advanced(GIT_VERSION)
454 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.1")
455 message("No compatible git version found, won't be able to generate proper development version information.")
456 set(USE_VERSION_H OFF)
460 set(USE_VERSION_H OFF)
463 ########################################################################
464 # Generate development version info for cache
465 ########################################################################
466 # set(GEN_VERSION_INFO_INTERNAL "ON")
467 # include(gmxGenerateVersionString)
469 ########################################################################
470 # Our own GROMACS tests
471 ########################################################################
473 add_definitions( -DHAVE_CONFIG_H )
474 include_directories(${CMAKE_BINARY_DIR}/src)
475 include_directories(${CMAKE_SOURCE_DIR}/include)
477 include(gmxCheckBuildUserTime)
478 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
480 include(gmxTestFloatFormat)
481 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
482 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
483 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
485 include(gmxTestLargeFiles)
486 gmx_test_large_files(GMX_LARGEFILES)
487 check_function_exists(fseeko HAVE_FSEEKO)
489 include(gmxTestSignal)
490 gmx_test_sigusr1(HAVE_SIGUSR1)
492 include(gmxTestInline)
493 gmx_test_inline(INLINE_KEYWORD)
495 include(gmxTestRestrict)
496 gmx_test_inline(RESTRICT_KEYWORD)
498 include(gmxTestPipes)
499 gmx_test_pipes(HAVE_PIPES)
501 include(gmxTestIsfinite)
502 gmx_test_isfinite(HAVE_ISFINITE)
503 gmx_test__isfinite(HAVE__ISFINITE)
504 gmx_test__finite(HAVE__FINITE)
506 include(gmxTestInlineASM)
507 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
508 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
510 # turn on SSE if supported with reasonable defaults.
511 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
512 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
514 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
516 # Determine the assembler/compiler to use
518 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
520 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
523 gmx_test_xdr(GMX_SYSTEM_XDR)
524 if(NOT GMX_SYSTEM_XDR)
525 set(GMX_INTERNAL_XDR 1)
526 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
527 endif(NOT GMX_SYSTEM_XDR)
529 # Process nonbonded accelerated kernels settings
530 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
531 if(${GMX_ACCELERATION} STREQUAL "NONE")
533 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
536 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
538 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
541 if(CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES NMake )
542 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
544 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
546 mark_as_advanced(GMX_ASM_USEASM_NASM)
549 # for 32-bit compiles, we might need to turn on sse
550 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
552 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
554 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
556 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
558 endif (NOT GMX_64_BIT)
566 elseif(GMX_X86_64_ASM)
568 set(GMX_X86_64_SSE2 1)
570 set(GMX_X86_64_SSE 1)
574 # if(HAVE_PMMINTRIN_H)
576 # endif(HAVE_PMMINTRIN_H)
577 # if(HAVE_SMMINTRIN_H)
579 # endif(HAVE_SMMINTRIN_H)
581 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
583 #these are switch on by default sometimes
585 set(GMX_GMX_X86_64_ASM 0)
586 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
587 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
588 message(STATUS "Configuring for BlueGene")
590 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
591 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
592 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
593 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
594 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
595 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
596 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
597 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
598 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
599 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
601 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
602 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
603 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
605 set(DISABLE_WATERWATER_NLIST 1)
606 set(DISABLE_WATER_NLIST 1)
607 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
608 check_include_files(altivec.h HAVE_ALTIVEC_H)
610 set(GMX_PPC_ALTIVEC 1)
611 endif(HAVE_ALTIVEC_H)
612 else(${GMX_ACCELERATION} STREQUAL "NONE")
613 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
614 endif(${GMX_ACCELERATION} STREQUAL "NONE")
616 if(GMX_FORTRAN OR GMX_POWER6)
618 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with thread-MPI and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
619 endif(GMX_THREAD_MPI)
620 enable_language(Fortran)
621 include(FortranCInterface)
622 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
623 if(extra_under_score)
625 endif(extra_under_score)
627 set(prefix "${prefix} ##")
630 set(suffix "## ${suffix}")
632 set(extrasuffix "${suffix}${extrasuffix}")
636 # Don't know if this is needed, but it can't hurt
637 set(extrasuffix "## ${extrasuffix}")
642 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
643 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
645 set(F77_FUNCDEF "${prefix} name ${suffix}")
646 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
648 else(GMX_FORTRAN OR GMX_POWER6)
649 set(F77_FUNCDEF "name ## _")
650 set(F77_FUNCDEF_ "name ## _")
651 endif(GMX_FORTRAN OR GMX_POWER6)
653 # Process QM/MM Settings
654 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
655 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
656 set(GMX_QMMM_GAUSSIAN 1)
657 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
658 set(GMX_QMMM_MOPAC 1)
659 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
660 set(GMX_QMMM_GAMESS 1)
661 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
663 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
665 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
666 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
667 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
669 # Process FFT library settings - if not OpenMM build
670 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
673 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
675 find_package(FFTW 3 COMPONENTS fftw)
677 find_package(FFTW 3 COMPONENTS fftwf)
680 MESSAGE(FATAL_ERROR "Cannot find FFTW3 (with correct precision - libfftw3f for single precision GROMACS or libfftw3 for double precision GROMACS). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
681 endif(NOT FFTW_FOUND)
682 include_directories(${FFTW_INCLUDE_DIRS})
683 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
684 set(PKG_FFT "${FFTW_PKG}")
688 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
689 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
690 find_package(MKL REQUIRED)
691 include_directories(${MKL_INCLUDE_DIR})
692 set(FFT_LIBRARIES ${MKL_LIBRARIES})
693 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
698 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
699 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
700 # set(GMX_FFT_ACML 1)
701 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
702 MESSAGE(STATUS "Using internal FFT library - fftpack")
703 set(GMX_FFT_FFTPACK 1)
704 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
705 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
706 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
708 # MKL has BLAS/LAPACK routines
709 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
710 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
711 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
712 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
713 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
714 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
715 if(GMX_EXTERNAL_BLAS)
716 #FindBLAS needs Fortran
717 enable_language(Fortran)
719 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
721 find_package(BLAS REQUIRED)
722 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
724 endif(GMX_EXTERNAL_BLAS)
725 if(GMX_EXTERNAL_LAPACK)
726 #FindLAPACK needs Fortran
727 enable_language(Fortran)
729 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
730 else(GMX_LAPACK_USER)
731 find_package(LAPACK REQUIRED)
732 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
733 endif(GMX_LAPACK_USER)
734 endif(GMX_EXTERNAL_LAPACK)
735 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
736 mark_as_advanced(GMX_EXTERNAL_LAPACK)
737 mark_as_advanced(GMX_EXTERNAL_BLAS)
739 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
740 set(GMX_VMD_PLUGIN_PATH)
741 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
744 if(CYGWIN OR NOT WIN32)
745 # Native Windows does not have, nor need dlopen
746 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
747 include(gmxTestdlopen)
748 gmx_test_dlopen(HAVE_DLOPEN)
753 # Test for unsuitable versions of VMD
755 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
756 message(STATUS "Checking for suitable VMD version")
757 exec_program(${VMD_EXECUTABLE}
759 OUTPUT_VARIABLE VMD_HELP
760 RETURN_VALUE VMD_EXEC_RETURN)
762 if(VMD_EXEC_RETURN EQUAL 0)
763 # This is the accepted idiom for subexpression matching, unfortunately
764 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
765 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
767 if(VMD_VERSION VERSION_LESS "1.8")
768 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
769 unset(VMD_EXECUTABLE)
772 message(STATUS "VMD version ${VMD_VERSION} is suitable")
773 if(DEFINED ENV{VMDDIR})
774 # This permits GROMACS to avoid hard-coding a fall-back
775 # path that it can tell right now would be useless.
776 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
778 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
789 # so, should we use plug-ins?
790 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
792 MESSAGE(STATUS "Found the ability to use plug-ins when building shared libaries, so will compile to use plug-ins (e.g. to read VMD-supported file formats).")
793 endif(NOT VMD_QUIETLY)
794 set(GMX_USE_PLUGINS ON)
795 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
796 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
800 endif(GMX_LOAD_PLUGINS)
801 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
803 # Math and thread libraries must often come after all others when linking...
805 list(APPEND GMX_EXTRA_LIBRARIES m)
809 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
810 "Path to swindirect.h")
811 include_directories(${COREWRAP_INCLUDE_DIR})
814 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
815 # these are set after everything else
816 if (NOT DEFINED GROMACS_C_FLAGS_SET)
817 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
819 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
820 "Flags used by the compiler during all build types" FORCE)
821 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
822 "Flags used by the compiler during all build types" FORCE)
823 set(CMAKE_EXE_LINKER_FLAGS
824 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
825 CACHE STRING "Linker flags" FORCE)
826 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
828 ########################################################################
829 # Specify install locations and which subdirectories to process #
830 ########################################################################
831 if ( DEFINED GMXLIB )
832 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
834 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
836 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
837 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
838 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
839 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
841 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
843 ##################################################################
844 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
845 ##################################################################
846 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
847 set(CMAKE_SKIP_BUILD_RPATH FALSE)
848 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
849 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
850 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
853 add_subdirectory(share)
854 add_subdirectory(include)
855 add_subdirectory(man)
856 add_subdirectory(src)
857 add_subdirectory(scripts)
859 #######################
861 #######################
863 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
864 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
866 ###########################
867 ADD_CUSTOM_TARGET(uninstall
868 "${CMAKE_COMMAND}" -P
869 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
870 ###########################
873 ########################################################################
875 ########################################################################
878 mark_as_advanced(BUILD_TESTING)
881 add_subdirectory(tests)