1 cmake_minimum_required(VERSION 2.6)
5 # PROJECT_VERSION should have the following structure:
6 # VERSION[-dev-SUFFIX] where the VERSION can have any form and the suffix
7 set(PROJECT_VERSION "4.0.99-dev-20100315"
8 CACHE STRING "Gromacs version string")
10 # Cmake modules/macros are in a subdirectory to keep this file cleaner
11 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
13 if(NOT CMAKE_BUILD_TYPE)
14 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
15 endif(NOT CMAKE_BUILD_TYPE)
18 ########################################################################
19 # User input options #
20 ########################################################################
21 option(GMX_DOUBLE "Use double precision" OFF)
22 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
23 option(GMX_THREADS "Build a parallel (threaded-based) version of GROMACS: (doesn't work yet!)" ON)
24 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
25 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
26 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library" OFF)
27 set(GMX_ACCELERATION "none"
28 CACHE STRING "Accelerated kernels. Pick one of: SSE, BlueGene, Power6, ia64, altivec")
30 set(GMX_FFT_LIBRARY "fftw3"
31 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
32 option(GMX_DISABLE_FFTW_MEASURE
33 "Do not optimize FFTW setups (not needed with SSE)" OFF)
34 set(GMX_QMMM_PROGRAM "none"
35 CACHE STRING "QM package choices: none,gaussian,mopac,gamess")
36 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
37 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI)" OFF)
38 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
39 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
40 mark_as_advanced(GMX_MPI_IN_PLACE)
44 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
45 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
46 option(USE_VERSION_H "Generate development version string/information" ON)
47 option(GMX_DISABLE_GCC41_CHECK "Disable check for (buggy) gcc 4.1.x" OFF)
49 #######################################################################
50 # Check for options incompatible with OpenMM build #
51 #######################################################################
53 cmake_minimum_required(VERSION 2.6.4)
54 # we'll use the built-in fft to avoid unnecessary dependencies
55 set (GMX_FFT_LIBRARY "fftpack")
57 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
60 message(STATUS "Threads not compatible with OpenMM build, disabled")
63 if(GMX_SOFTWARE_INVSQRT)
64 set(GMX_SOFTWARE_INVSQRT OFF)
65 endif(GMX_SOFTWARE_INVSQRT)
66 if(NOT GMX_ACCELERATION MATCHES "none")
67 message(WARNING "The OpenMM build does not support other acceleration modes!")
68 set(GMX_ACCELERATION "none")
71 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
76 ########################################################################
77 # Fix stupid flags on MSVC
78 ########################################################################
79 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
80 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
81 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
82 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
83 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
84 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
86 set(GMX_EXTRA_LIBRARIES)
88 ########################################################################
90 ########################################################################
93 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
94 set(GMX_THREADS OFF CACHE BOOL
95 "Thread-based parallelization conflicts with MPI." FORCE)
99 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
100 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
102 include_directories(${MPI_INCLUDE_PATH})
103 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
104 add_definitions( -DMPI ) #for FAHCORE
105 include(gmxTestMPI_IN_PLACE)
106 if (GMX_MPI_IN_PLACE)
107 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
108 endif (GMX_MPI_IN_PLACE)
110 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
112 include(gmxTestCatamount)
113 gmx_test_catamount(GMX_CRAY_XT3)
121 ########################################################################
122 # Basic system tests (standard libraries, headers, functions, types) #
123 ########################################################################
124 include(CheckIncludeFiles)
125 check_include_files(string.h HAVE_STRING_H)
126 check_include_files(math.h HAVE_MATH_H)
127 check_include_files(limits.h HAVE_LIMITS_H)
128 check_include_files(memory.h HAVE_MEMORY_H)
129 check_include_files(unistd.h HAVE_UNISTD_H)
130 check_include_files(pwd.h HAVE_PWD_H)
131 check_include_files(stdint.h HAVE_STDINT_H)
132 check_include_files(stdlib.h HAVE_STDLIB_H)
133 check_include_files(pthread.h HAVE_PTHREAD_H)
134 check_include_files(dirent.h HAVE_DIRENT_H)
135 check_include_files(inttypes.h HAVE_INTTYPES_H)
136 check_include_files(regex.h HAVE_REGEX_H)
137 check_include_files(copyfile.h HAVE_COPYFILE_H)
138 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
139 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
140 check_include_files(sys/time.h HAVE_SYS_TIME_H)
141 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
142 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
144 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
145 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
146 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
147 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
148 check_include_files(io.h HAVE_IO_H)
151 include(CheckFunctionExists)
152 check_function_exists(strcasecmp HAVE_STRCASECMP)
153 check_function_exists(strdup HAVE_STRDUP)
154 check_function_exists(vprintf HAVE_VPRINTF)
155 check_function_exists(memcmp HAVE_MEMCMP)
156 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
157 check_function_exists(isnan HAVE_ISNAN)
158 check_function_exists(_isnan HAVE__ISNAN)
159 check_function_exists(isfinite HAVE_ISFINITE)
160 check_function_exists(_isfinite HAVE__ISFINITE)
161 check_function_exists(fsync HAVE_FSYNC)
162 check_function_exists(_fileno HAVE__FILENO)
163 check_function_exists(fileno HAVE_FILENO)
164 check_function_exists(_commit HAVE__COMMIT)
165 check_function_exists(copyfile HAVE_COPYFILE)
166 # check_function_exists(CopyFile HAVE_WIN_COPYFILE)
167 # After large files? check_function_exists(fseeko HAVE_FSEEKO)
169 include(CheckLibraryExists)
170 check_library_exists(m sqrt "" HAVE_LIBM)
171 check_library_exists(m cbrt "" HAVE_CBRT)
173 include(CheckTypeSize)
174 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
175 check_type_size("int" SIZEOF_INT)
176 check_type_size("long int" SIZEOF_LONG_INT)
177 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
178 check_type_size("off_t" SIZEOF_OFF_T)
179 check_type_size("void *" SIZEOF_VOIDP)
181 if (SIZEOF_VOIDP LESS 8)
182 set(GMX_64_BIT FALSE)
183 else (SIZEOF_VOIDP LESS 8)
185 endif (SIZEOF_VOIDP LESS 8)
187 # Check for some basic types that we *need*, so set these to int if they are not present
188 check_type_size(uid_t uid_t)
195 check_type_size(gid_t gid_t)
202 check_type_size(size_t size_t)
209 check_type_size(off_t off_t)
216 include(TestBigEndian)
217 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
222 ########################################################################
223 # Find external packages #
224 ########################################################################
226 find_package(LibXml2)
228 include_directories(${LIBXML2_INCLUDE_DIR})
229 list(APPEND GMX_EXTRA_LIBRARIES ${LIBXML2_LIBRARIES})
234 # X11 includes/libraries are only set in the ngmx subdirectory!
241 set(THREAD_MPI_LIB thread_mpi)
243 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
244 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
245 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
250 set(CUDA_BUILD_EMULATION OFF)
251 find_package(CUDA 2.3 REQUIRED)
252 add_definitions(-DGMX_OPENMM)
253 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
254 set(CUDA_VERBOSE_BUILD ON)
260 find_library(ACCELERATE_FRAMEWORK Accelerate)
261 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
264 # only bother with finding git and using version.h if the source is a git repo
265 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
267 # We need at least git v1.5.1 be able to parse git's date output. If not
268 # fund or the version is too small, we can't generate version information.
269 find_package(Git 1.5.1)
270 # this should at some point become VERSION_LESS
271 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
272 message("No compatible git version found, won't be able to generate proper development version information.")
276 set(USE_VERSION_H OFF)
280 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
283 ########################################################################
284 # Generate development version info for cache
285 ########################################################################
286 # set(GEN_VERSION_INFO_INTERNAL "ON")
287 # include(gmxGenerateVersionString)
289 ########################################################################
290 # Our own GROMACS tests
291 ########################################################################
293 include(CheckCCompilerFlag)
294 include(CheckCXXCompilerFlag)
296 # check for buggy GCC 4.1.x
297 include(gmxCheckGCCVersion)
302 add_definitions( -DHAVE_CONFIG_H )
303 include_directories(${CMAKE_BINARY_DIR}/src)
304 include_directories(${CMAKE_SOURCE_DIR}/include)
306 include(gmxCheckBuildUserTime)
307 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
309 include(gmxTestFloatFormat)
310 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
311 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
312 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
314 include(gmxTestLargeFiles)
315 gmx_test_large_files(GMX_LARGEFILES)
317 include(gmxTestSignal)
318 gmx_test_retsigtype(RETSIGTYPE)
320 include(gmxTestInline)
321 gmx_test_inline(INLINE_KEYWORD)
323 include(gmxTestPipes)
324 gmx_test_pipes(HAVE_PIPES)
326 include(gmxTestInlineASM)
327 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
328 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
330 # reasonable defaults for fast binaries.
331 if (NOT DEFINED GMX_SSE_SET)
332 if (GMX_X86_GCC_INLINE_ASM)
333 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: SSE, BlueGene, Power6, ia64, altivec" FORCE)
335 set(GMX_X86_64_ASM ON CACHE BOOL
336 "Add SSE assembly files for x86_64" FORCE)
338 set(GMX_IA32_ASM ON CACHE BOOL
339 "Add SSE assembly files for IA32" FORCE)
341 endif (GMX_X86_GCC_INLINE_ASM)
342 set (GMX_SSE_SET true CACHE INTERNAL "SSE is set" FORCE)
343 endif (NOT DEFINED GMX_SSE_SET)
349 gmx_test_xdr(GMX_SYSTEM_XDR)
350 if(NOT GMX_SYSTEM_XDR)
351 set(GMX_INTERNAL_XDR 1)
352 endif(NOT GMX_SYSTEM_XDR)
354 if(GMX_FORTRAN OR GMX_POWER6)
355 enable_language(Fortran)
356 include(FortranCInterface)
357 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
358 if(extra_under_score)
360 endif(extra_under_score)
363 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
364 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
366 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
367 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
369 else(GMX_FORTRAN OR GMX_POWER6)
370 set(F77_FUNCDEF "name ## _")
371 set(F77_FUNCDEF_ "name ## _")
372 endif(GMX_FORTRAN OR GMX_POWER6)
375 # Process nonbonded accelerated kernels settings
376 option(GMX_ASM_USECCOMPILER "Use C compiler for assembly" ON)
377 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
378 if(${GMX_ACCELERATION} STREQUAL "NONE")
380 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
382 # for 32-bit compiles, we might need to turn on sse
383 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
385 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
387 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
389 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
391 endif (NOT GMX_64_BIT)
394 option(GMX_ASM_USEASM-ATT "Use ATT-style assembly" ON)
396 else(GMX_IA32_ASM) #only use intrinsic if not using the ASM loops
399 endif(HAVE_XMMINTRIN_H)
402 option(GMX_ASM_USEASM-ATT "Use ATT-style assembly" ON)
403 set(GMX_X86_64_SSE 1)
404 else(GMX_X86_64_ASM) #only use intrinsic if not using the ASM loops
407 endif(NOT GMX_IA32_ASM)
408 endif(GMX_X86_64_ASM)
409 endif(HAVE_EMMINTRIN_H)
410 # if(HAVE_PMMINTRIN_H)
412 # endif(HAVE_PMMINTRIN_H)
413 # if(HAVE_SMMINTRIN_H)
415 # endif(HAVE_SMMINTRIN_H)
417 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
419 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
421 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
423 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
425 set(DISABLE_WATERWATER_NLIST 1)
426 set(DISABLE_WATER_NLIST 1)
427 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
428 check_include_files(altivec.h HAVE_ALTIVEC_H)
430 set(GMX_PPC_ALTIVEC 1)
431 endif(HAVE_ALTIVEC_H)
432 else(${GMX_ACCELERATION} STREQUAL "NONE")
433 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
434 endif(${GMX_ACCELERATION} STREQUAL "NONE")
442 # Process QM/MM Settings
443 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
444 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
445 set(GMX_QMMM_GAUSSIAN 1)
446 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
447 set(GMX_QMMM_MOPAC 1)
448 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
449 set(GMX_QMMM_GAMESS 1)
450 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
452 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
453 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, None")
454 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
456 # Process FFT library settings - if not OpenMM build
457 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
458 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
459 # MESSAGE(STATUS "Using external FFT library - fftw3")
461 find_package(FFTW3 REQUIRED)
463 find_package(FFTW3F REQUIRED)
467 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
468 endif(NOT FFTW3_FOUND)
471 include_directories(${FFTW3_INCLUDE_DIR})
472 list(APPEND GMX_EXTRA_LIBRARIES ${FFTW3_LIBRARIES})
474 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
475 # MESSAGE(STATUS "Using external FFT library - fftw2")
477 find_package(FFTW2 REQUIRED)
479 find_package(FFTW2F REQUIRED)
483 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
484 endif(NOT FFTW2_FOUND)
485 include_directories(${FFTW2_INCLUDE_DIR})
486 list(APPEND GMX_EXTRA_LIBRARIES ${FFTW2_LIBRARIES})
488 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
489 set(FFTW2_NAME_DFFTW 1)
490 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
491 set(FFTW2_NAME_SFFTW 1)
492 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
493 set(FFTW2_NAME_FFTW 1)
494 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
497 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
498 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
499 find_package(MKL REQUIRED)
500 include_directories(${MKL_INCLUDE_DIR})
501 list(APPEND GMX_EXTRA_LIBRARIES ${MKL_LIBRARIES})
506 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
507 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
508 # set(GMX_FFT_ACML 1)
509 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
510 MESSAGE(STATUS "Using internal FFT library - fftpack")
511 set(GMX_FFT_FFTPACK 1)
512 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
513 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
514 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
516 # MKL has BLAS/LAPACK routines
517 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
518 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
519 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
520 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
521 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
522 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
523 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
525 # Math and thread libraries must often come after all others when linking...
527 list(APPEND GMX_EXTRA_LIBRARIES m)
533 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
534 "Path to swindirect.h")
535 include_directories(${COREWRAP_INCLUDE_DIR})
538 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
539 # these are set after everything else
540 if (NOT DEFINED GROMACS_C_FLAGS_SET)
541 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
543 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
544 "Flags used by the compiler during all build types" FORCE)
545 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
546 "Flags used by the compiler during all build types" FORCE)
547 set(CMAKE_EXE_LINKER_FLAGS
548 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
549 CACHE STRING "Linker flags" FORCE)
550 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
552 ########################################################################
553 # Specify install locations and which subdirectories to process #
554 ########################################################################
555 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
556 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
557 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
558 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
560 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
563 add_subdirectory(share)
564 add_subdirectory(include)
565 add_subdirectory(man)
567 add_subdirectory(src)