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)
48 #######################################################################
49 # Check for options incompatible with OpenMM build #
50 #######################################################################
52 cmake_minimum_required(VERSION 2.6.4)
53 # we'll use the built-in fft to avoid unnecessary dependencies
54 set (GMX_FFT_LIBRARY "fftpack")
56 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
59 message(STATUS "Threads not compatible with OpenMM build, disabled")
62 if(GMX_SOFTWARE_INVSQRT)
63 set(GMX_SOFTWARE_INVSQRT OFF)
64 endif(GMX_SOFTWARE_INVSQRT)
65 if(NOT GMX_ACCELERATION MATCHES "none")
66 message(WARNING "The OpenMM build does not support other acceleration modes!")
67 set(GMX_ACCELERATION "none")
70 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
75 ########################################################################
76 # Fix stupid flags on MSVC
77 ########################################################################
78 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
79 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
80 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
81 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
82 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
83 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
85 set(GMX_EXTRA_LIBRARIES)
87 ########################################################################
89 ########################################################################
92 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
93 set(GMX_THREADS OFF CACHE BOOL
94 "Thread-based parallelization conflicts with MPI." FORCE)
98 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
99 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
101 include_directories(${MPI_INCLUDE_PATH})
102 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
103 add_definitions( -DMPI ) #for FAHCORE
104 include(gmxTestMPI_IN_PLACE)
105 if (GMX_MPI_IN_PLACE)
106 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
107 endif (GMX_MPI_IN_PLACE)
109 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
111 include(gmxTestCatamount)
112 gmx_test_catamount(GMX_CRAY_XT3)
120 ########################################################################
121 # Basic system tests (standard libraries, headers, functions, types) #
122 ########################################################################
123 include(CheckIncludeFiles)
124 check_include_files(string.h HAVE_STRING_H)
125 check_include_files(math.h HAVE_MATH_H)
126 check_include_files(limits.h HAVE_LIMITS_H)
127 check_include_files(memory.h HAVE_MEMORY_H)
128 check_include_files(unistd.h HAVE_UNISTD_H)
129 check_include_files(pwd.h HAVE_PWD_H)
130 check_include_files(stdint.h HAVE_STDINT_H)
131 check_include_files(stdlib.h HAVE_STDLIB_H)
132 check_include_files(pthread.h HAVE_PTHREAD_H)
133 check_include_files(dirent.h HAVE_DIRENT_H)
134 check_include_files(inttypes.h HAVE_INTTYPES_H)
135 check_include_files(regex.h HAVE_REGEX_H)
136 check_include_files(copyfile.h HAVE_COPYFILE_H)
137 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
138 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
139 check_include_files(sys/time.h HAVE_SYS_TIME_H)
140 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
141 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
143 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
144 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
145 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
146 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
147 check_include_files(io.h HAVE_IO_H)
150 include(CheckFunctionExists)
151 check_function_exists(strcasecmp HAVE_STRCASECMP)
152 check_function_exists(strdup HAVE_STRDUP)
153 check_function_exists(vprintf HAVE_VPRINTF)
154 check_function_exists(memcmp HAVE_MEMCMP)
155 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
156 check_function_exists(isnan HAVE_ISNAN)
157 check_function_exists(_isnan HAVE__ISNAN)
158 check_function_exists(isfinite HAVE_ISFINITE)
159 check_function_exists(_isfinite HAVE__ISFINITE)
160 check_function_exists(fsync HAVE_FSYNC)
161 check_function_exists(_fileno HAVE__FILENO)
162 check_function_exists(fileno HAVE_FILENO)
163 check_function_exists(_commit HAVE__COMMIT)
164 check_function_exists(copyfile HAVE_COPYFILE)
165 # check_function_exists(CopyFile HAVE_WIN_COPYFILE)
166 # After large files? check_function_exists(fseeko HAVE_FSEEKO)
168 include(CheckLibraryExists)
169 check_library_exists(m sqrt "" HAVE_LIBM)
170 check_library_exists(m cbrt "" HAVE_CBRT)
172 include(CheckTypeSize)
173 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
174 check_type_size("int" SIZEOF_INT)
175 check_type_size("long int" SIZEOF_LONG_INT)
176 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
177 check_type_size("off_t" SIZEOF_OFF_T)
178 check_type_size("void *" SIZEOF_VOIDP)
180 if (SIZEOF_VOIDP LESS 8)
181 set(GMX_64_BIT FALSE)
182 else (SIZEOF_VOIDP LESS 8)
184 endif (SIZEOF_VOIDP LESS 8)
186 # Check for some basic types that we *need*, so set these to int if they are not present
187 check_type_size(uid_t uid_t)
194 check_type_size(gid_t gid_t)
201 check_type_size(size_t size_t)
208 check_type_size(off_t off_t)
215 include(TestBigEndian)
216 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
221 ########################################################################
222 # Find external packages #
223 ########################################################################
225 find_package(LibXml2)
227 include_directories(${LIBXML2_INCLUDE_DIR})
228 list(APPEND GMX_EXTRA_LIBRARIES ${LIBXML2_LIBRARIES})
233 # X11 includes/libraries are only set in the ngmx subdirectory!
240 set(THREAD_MPI_LIB thread_mpi)
242 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
243 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
244 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
249 set(CUDA_BUILD_EMULATION OFF)
250 find_package(CUDA 2.3 REQUIRED)
251 add_definitions(-DGMX_OPENMM)
252 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
253 set(CUDA_VERBOSE_BUILD ON)
259 find_library(ACCELERATE_FRAMEWORK Accelerate)
260 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
263 # only bother with finding git and using version.h if the source is a git repo
264 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
266 # We need at least git v1.5.1 be able to parse git's date output. If not
267 # fund or the version is too small, we can't generate version information.
268 find_package(Git 1.5.1)
269 # this should at some point become VERSION_LESS
270 if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
271 message("No compatible git version found, won't be able to generate proper development version information.")
275 set(USE_VERSION_H OFF)
279 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS})
282 ########################################################################
283 # Generate development version info for cache
284 ########################################################################
285 # set(GEN_VERSION_INFO_INTERNAL "ON")
286 # include(gmxGenerateVersionString)
288 ########################################################################
289 # Our own GROMACS tests
290 ########################################################################
292 include(CheckCCompilerFlag)
293 include(CheckCXXCompilerFlag)
298 add_definitions( -DHAVE_CONFIG_H )
299 include_directories(${CMAKE_BINARY_DIR}/src)
300 include_directories(${CMAKE_SOURCE_DIR}/include)
302 include(gmxCheckBuildUserTime)
303 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
305 include(gmxTestFloatFormat)
306 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
307 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
308 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
310 include(gmxTestLargeFiles)
311 gmx_test_large_files(GMX_LARGEFILES)
313 include(gmxTestSignal)
314 gmx_test_retsigtype(RETSIGTYPE)
316 include(gmxTestInline)
317 gmx_test_inline(INLINE_KEYWORD)
319 include(gmxTestPipes)
320 gmx_test_pipes(HAVE_PIPES)
322 include(gmxTestInlineASM)
323 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
324 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
326 # reasonable defaults for fast binaries.
327 if (NOT DEFINED GMX_SSE_SET)
328 if (GMX_X86_GCC_INLINE_ASM)
329 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: SSE, BlueGene, Power6, ia64, altivec" FORCE)
331 set(GMX_X86_64_ASM ON CACHE BOOL
332 "Add SSE assembly files for x86_64" FORCE)
334 set(GMX_IA32_ASM ON CACHE BOOL
335 "Add SSE assembly files for IA32" FORCE)
337 endif (GMX_X86_GCC_INLINE_ASM)
338 set (GMX_SSE_SET true CACHE INTERNAL "SSE is set" FORCE)
339 endif (NOT DEFINED GMX_SSE_SET)
345 gmx_test_xdr(GMX_SYSTEM_XDR)
346 if(NOT GMX_SYSTEM_XDR)
347 set(GMX_INTERNAL_XDR 1)
348 endif(NOT GMX_SYSTEM_XDR)
350 if(GMX_FORTRAN OR GMX_POWER6)
351 enable_language(Fortran)
352 include(FortranCInterface)
353 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
354 if(extra_under_score)
356 endif(extra_under_score)
359 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
360 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
362 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
363 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
365 else(GMX_FORTRAN OR GMX_POWER6)
366 set(F77_FUNCDEF "name ## _")
367 set(F77_FUNCDEF_ "name ## _")
368 endif(GMX_FORTRAN OR GMX_POWER6)
371 # Process nonbonded accelerated kernels settings
372 option(GMX_ASM_USECCOMPILER "Use C compiler for assembly" ON)
373 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
374 if(${GMX_ACCELERATION} STREQUAL "NONE")
376 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
378 # for 32-bit compiles, we might need to turn on sse
379 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
381 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
383 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
385 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
387 endif (NOT GMX_64_BIT)
390 option(GMX_ASM_USEASM-ATT "Use ATT-style assembly" ON)
392 else(GMX_IA32_ASM) #only use intrinsic if not using the ASM loops
395 endif(HAVE_XMMINTRIN_H)
398 option(GMX_ASM_USEASM-ATT "Use ATT-style assembly" ON)
399 set(GMX_X86_64_SSE 1)
400 else(GMX_X86_64_ASM) #only use intrinsic if not using the ASM loops
403 endif(NOT GMX_IA32_ASM)
404 endif(GMX_X86_64_ASM)
405 endif(HAVE_EMMINTRIN_H)
406 # if(HAVE_PMMINTRIN_H)
408 # endif(HAVE_PMMINTRIN_H)
409 # if(HAVE_SMMINTRIN_H)
411 # endif(HAVE_SMMINTRIN_H)
413 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
415 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
417 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
419 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
421 set(DISABLE_WATERWATER_NLIST 1)
422 set(DISABLE_WATER_NLIST 1)
423 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
424 check_include_files(altivec.h HAVE_ALTIVEC_H)
426 set(GMX_PPC_ALTIVEC 1)
427 endif(HAVE_ALTIVEC_H)
428 else(${GMX_ACCELERATION} STREQUAL "NONE")
429 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
430 endif(${GMX_ACCELERATION} STREQUAL "NONE")
438 # Process QM/MM Settings
439 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
440 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
441 set(GMX_QMMM_GAUSSIAN 1)
442 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
443 set(GMX_QMMM_MOPAC 1)
444 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
445 set(GMX_QMMM_GAMESS 1)
446 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
448 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
449 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, None")
450 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
452 # Process FFT library settings - if not OpenMM build
453 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
454 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
455 # MESSAGE(STATUS "Using external FFT library - fftw3")
457 find_package(FFTW3 REQUIRED)
459 find_package(FFTW3F REQUIRED)
463 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
464 endif(NOT FFTW3_FOUND)
467 include_directories(${FFTW3_INCLUDE_DIR})
468 list(APPEND GMX_EXTRA_LIBRARIES ${FFTW3_LIBRARIES})
470 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
471 # MESSAGE(STATUS "Using external FFT library - fftw2")
473 find_package(FFTW2 REQUIRED)
475 find_package(FFTW2F REQUIRED)
479 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
480 endif(NOT FFTW2_FOUND)
481 include_directories(${FFTW2_INCLUDE_DIR})
482 list(APPEND GMX_EXTRA_LIBRARIES ${FFTW2_LIBRARIES})
484 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
485 set(FFTW2_NAME_DFFTW 1)
486 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
487 set(FFTW2_NAME_SFFTW 1)
488 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
489 set(FFTW2_NAME_FFTW 1)
490 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
493 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
494 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
495 find_package(MKL REQUIRED)
496 include_directories(${MKL_INCLUDE_DIR})
497 list(APPEND GMX_EXTRA_LIBRARIES ${MKL_LIBRARIES})
502 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
503 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
504 # set(GMX_FFT_ACML 1)
505 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
506 MESSAGE(STATUS "Using internal FFT library - fftpack")
507 set(GMX_FFT_FFTPACK 1)
508 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
509 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
510 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
512 # MKL has BLAS/LAPACK routines
513 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
514 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
515 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
516 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
517 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
518 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
519 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
521 # Math and thread libraries must often come after all others when linking...
523 list(APPEND GMX_EXTRA_LIBRARIES m)
529 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
530 "Path to swindirect.h")
531 include_directories(${COREWRAP_INCLUDE_DIR})
534 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
535 # these are set after everything else
536 if (NOT DEFINED GROMACS_C_FLAGS_SET)
537 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
539 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
540 "Flags used by the compiler during all build types" FORCE)
541 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
542 "Flags used by the compiler during all build types" FORCE)
543 set(CMAKE_EXE_LINKER_FLAGS
544 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
545 CACHE STRING "Linker flags" FORCE)
546 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
548 ########################################################################
549 # Specify install locations and which subdirectories to process #
550 ########################################################################
551 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
552 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
553 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
554 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
556 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
559 add_subdirectory(share)
560 add_subdirectory(include)
561 add_subdirectory(man)
563 add_subdirectory(src)