1 cmake_minimum_required(VERSION 2.6)
4 # PROJECT_VERSION should have the following structure:
5 # VERSION[-dev-SUFFIX] where the VERSION can have any form and the suffix
6 set(PROJECT_VERSION "4.0.99-dev-20100315"
7 CACHE STRING "Gromacs version string")
9 # Cmake modules/macros are in a subdirectory to keep this file cleaner
10 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
12 ########################################################################
13 # User input options #
14 ########################################################################
15 option(GMX_DOUBLE "Use double precision" OFF)
16 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
17 option(GMX_THREADS "Build a parallel (threaded-based) version of GROMACS: (doesn't work yet!)" ON)
18 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
19 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
20 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library" OFF)
21 set(GMX_ACCELERATION "none"
22 CACHE STRING "Accelerated kernels. Pick one of: SSE, BlueGene, Power6, ia64, altivec")
24 set(GMX_FFT_LIBRARY "fftw3"
25 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
26 option(GMX_DISABLE_FFTW_MEASURE
27 "Do not optimize FFTW setups (not needed with SSE)" OFF)
28 set(GMX_QMMM_PROGRAM "none"
29 CACHE STRING "QM package choices: none,gaussian,mopac,gamess")
30 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
31 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI)" OFF)
32 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
33 option(GMX_DLOPEN "Compile with dlopen, needed to read VMD supported file formats" ON)
34 mark_as_advanced(GMX_MPI_IN_PLACE)
38 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
39 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
40 option(USE_VERSION_H "Generate development version string/information" ON)
42 #######################################################################
43 # Check for options incompatible with OpenMM build #
44 #######################################################################
46 cmake_minimum_required(VERSION 2.6.4)
47 # we'll use the built-in fft to avoid unnecessary dependencies
48 set (GMX_FFT_LIBRARY "fftpack")
50 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
53 message(STATUS "Threads not compatible with OpenMM build, disabled")
56 if(GMX_SOFTWARE_INVSQRT)
57 set(GMX_SOFTWARE_INVSQRT OFF)
58 endif(GMX_SOFTWARE_INVSQRT)
59 if(NOT GMX_ACCELERATION MATCHES "none")
60 message(WARNING "The OpenMM build does not support other acceleration modes!")
61 set(GMX_ACCELERATION "none")
64 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
69 ########################################################################
70 # Fix stupid flags on MSVC
71 ########################################################################
72 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
73 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
74 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
75 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
76 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
77 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
79 set(GMX_EXTRA_LIBRARIES)
81 ########################################################################
83 ########################################################################
86 #message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
87 set(GMX_THREADS OFF CACHE BOOL
88 "Thread-based parallelization conflicts with MPI." FORCE)
92 set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
93 set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
95 include_directories(${MPI_INCLUDE_PATH})
96 list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
97 add_definitions( -DMPI ) #for FAHCORE
98 include(gmxTestMPI_IN_PLACE)
100 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
101 endif (GMX_MPI_IN_PLACE)
103 message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
105 include(gmxTestCatamount)
106 gmx_test_catamount(GMX_CRAY_XT3)
114 ########################################################################
115 # Basic system tests (standard libraries, headers, functions, types) #
116 ########################################################################
117 include(CheckIncludeFiles)
118 check_include_files(string.h HAVE_STRING_H)
119 check_include_files(limits.h HAVE_LIMITS_H)
120 check_include_files(memory.h HAVE_MEMORY_H)
121 check_include_files(unistd.h HAVE_UNISTD_H)
122 check_include_files(pwd.h HAVE_PWD_H)
123 check_include_files(stdint.h HAVE_STDINT_H)
124 check_include_files(stdlib.h HAVE_STDLIB_H)
125 check_include_files(pthread.h HAVE_PTHREAD_H)
126 check_include_files(dirent.h HAVE_DIRENT_H)
127 check_include_files(inttypes.h HAVE_INTTYPES_H)
128 check_include_files(regex.h HAVE_REGEX_H)
129 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
130 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
131 check_include_files(sys/time.h HAVE_SYS_TIME_H)
132 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
133 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
135 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
136 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
137 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
138 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
140 include(CheckFunctionExists)
141 check_function_exists(strcasecmp HAVE_STRCASECMP)
142 check_function_exists(strdup HAVE_STRDUP)
143 check_function_exists(vprintf HAVE_VPRINTF)
144 check_function_exists(memcmp HAVE_MEMCMP)
145 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
146 check_function_exists(isnan HAVE_ISNAN)
147 check_function_exists(_isnan HAVE__ISNAN)
148 check_function_exists(isfinite HAVE_ISFINITE)
149 check_function_exists(_isfinite HAVE__ISFINITE)
150 # After large files? check_function_exists(fseeko HAVE_FSEEKO)
152 include(CheckLibraryExists)
153 check_library_exists(m sqrt "" HAVE_LIBM)
155 include(CheckTypeSize)
156 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
157 check_type_size("int" SIZEOF_INT)
158 check_type_size("long int" SIZEOF_LONG_INT)
159 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
160 check_type_size("off_t" SIZEOF_OFF_T)
161 check_type_size("void *" SIZEOF_VOIDP)
163 # Check for some basic types that we *need*, so set these to int if they are not present
164 check_type_size(uid_t uid_t)
171 check_type_size(gid_t gid_t)
178 check_type_size(size_t size_t)
185 check_type_size(off_t off_t)
192 include(TestBigEndian)
193 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
197 ########################################################################
198 # Find external packages #
199 ########################################################################
201 find_package(LibXml2)
203 include_directories(${LIBXML2_INCLUDE_DIR})
204 list(APPEND GMX_EXTRA_LIBRARIES ${LIBXML2_LIBRARIES})
209 # X11 includes/libraries are only set in the ngmx subdirectory!
216 set(THREAD_MPI_LIB thread_mpi)
218 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
219 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
220 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
225 set(CUDA_BUILD_EMULATION OFF)
226 find_package(CUDA 2.3 REQUIRED)
227 add_definitions(-DGMX_OPENMM)
228 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
229 set(CUDA_VERBOSE_BUILD ON)
235 find_library(ACCELERATE_FRAMEWORK Accelerate)
236 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
239 # only bother with finding git and using version.h if the source is a git repo
240 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
242 # We need at least git v1.5.1 be able to parse git's date output. If not
243 # fund or the version is too small, we can't generate version information.
244 find_package(Git 1.5.1)
245 if(NOT Git_FOUND OR Git_VERSION VERSION_LESS "1.5.1")
246 message("No compatible git version found, won't be able to generate proper development version information.")
250 set(USE_VERSION_H OFF)
253 ########################################################################
254 # Generate development version info for cache
255 ########################################################################
256 # set(GEN_VERSION_INFO_INTERNAL "ON")
257 # include(gmxGenerateVersionString)
259 ########################################################################
260 # Our own GROMACS tests
261 ########################################################################
266 add_definitions( -DHAVE_CONFIG_H )
267 include_directories(${CMAKE_BINARY_DIR}/src)
268 include_directories(${CMAKE_SOURCE_DIR}/include)
270 include(gmxCheckBuildUserTime)
271 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
273 include(gmxTestFloatFormat)
274 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
275 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
276 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
278 include(gmxTestLargeFiles)
279 gmx_test_large_files(GMX_LARGEFILES)
281 include(gmxTestSignal)
282 gmx_test_retsigtype(RETSIGTYPE)
284 include(gmxTestInline)
285 gmx_test_inline(INLINE_KEYWORD)
287 include(gmxTestPipes)
288 gmx_test_pipes(HAVE_PIPES)
290 include(gmxTestInlineASM)
291 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
292 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
295 gmx_test_xdr(GMX_SYSTEM_XDR)
296 if(NOT GMX_SYSTEM_XDR)
297 set(GMX_INTERNAL_XDR 1)
298 endif(NOT GMX_SYSTEM_XDR)
300 if(GMX_FORTRAN OR GMX_POWER6)
301 enable_language(Fortran)
302 include(FortranCInterface)
303 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
304 if(extra_under_score)
306 endif(extra_under_score)
309 set(F77_FUNCDEF "${prefix} ## NAME ## ${suffix}")
310 set(F77_FUNCDEF_ "${prefix} ## NAME ## ${suffix}${extrasuffix}")
312 set(F77_FUNCDEF "${prefix} ## name ## ${suffix}")
313 set(F77_FUNCDEF_ "${prefix} ## name ## ${suffix}${extrasuffix}")
315 else(GMX_FORTRAN OR GMX_POWER6)
316 set(F77_FUNCDEF "name ## _")
317 set(F77_FUNCDEF_ "name ## _")
318 endif(GMX_FORTRAN OR GMX_POWER6)
321 # Process nonbonded accelerated kernels settings
322 option(GMX_ASM_USECCOMPILER "Use C compiler for assembly" ON)
323 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
324 if(${GMX_ACCELERATION} STREQUAL "NONE")
326 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
329 option(GMX_ASM_USEASM-ATT "Use ATT-style assembly" ON)
331 else(GMX_IA32_ASM) #only use intrinsic if not using the ASM loops
334 endif(HAVE_XMMINTRIN_H)
337 option(GMX_ASM_USEASM-ATT "Use ATT-style assembly" ON)
338 set(GMX_X86_64_SSE 1)
339 else(GMX_X86_64_ASM) #only use intrinsic if not using the ASM loops
342 endif(NOT GMX_IA32_ASM)
343 endif(GMX_X86_64_ASM)
344 endif(HAVE_EMMINTRIN_H)
345 # if(HAVE_PMMINTRIN_H)
347 # endif(HAVE_PMMINTRIN_H)
348 # if(HAVE_SMMINTRIN_H)
350 # endif(HAVE_SMMINTRIN_H)
352 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
354 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
356 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
358 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
360 set(DISABLE_WATERWATER_NLIST 1)
361 set(DISABLE_WATER_NLIST 1)
362 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
363 check_include_files(altivec.h HAVE_ALTIVEC_H)
365 set(GMX_PPC_ALTIVEC 1)
366 endif(HAVE_ALTIVEC_H)
367 else(${GMX_ACCELERATION} STREQUAL "NONE")
368 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
369 endif(${GMX_ACCELERATION} STREQUAL "NONE")
377 # Process QM/MM Settings
378 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
379 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
380 set(GMX_QMMM_GAUSSIAN 1)
381 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
382 set(GMX_QMMM_MOPAC 1)
383 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
384 set(GMX_QMMM_GAMESS 1)
385 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
387 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
388 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, None")
389 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
391 # Process FFT library settings - if not OpenMM build
392 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
393 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
394 # MESSAGE(STATUS "Using external FFT library - fftw3")
396 find_package(FFTW3 REQUIRED)
398 find_package(FFTW3F REQUIRED)
402 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
403 endif(NOT FFTW3_FOUND)
406 include_directories(${FFTW3_INCLUDE_DIR})
407 list(APPEND GMX_EXTRA_LIBRARIES ${FFTW3_LIBRARIES})
409 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
410 # MESSAGE(STATUS "Using external FFT library - fftw2")
412 find_package(FFTW2 REQUIRED)
414 find_package(FFTW2F REQUIRED)
418 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
419 endif(NOT FFTW2_FOUND)
420 include_directories(${FFTW2_INCLUDE_DIR})
421 list(APPEND GMX_EXTRA_LIBRARIES ${FFTW2_LIBRARIES})
423 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
424 set(FFTW2_NAME_DFFTW 1)
425 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
426 set(FFTW2_NAME_SFFTW 1)
427 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
428 set(FFTW2_NAME_FFTW 1)
429 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
432 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
433 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
434 find_package(MKL REQUIRED)
435 include_directories(${MKL_INCLUDE_DIR})
436 list(APPEND GMX_EXTRA_LIBRARIES ${MKL_LIBRARIES})
441 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
442 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
443 # set(GMX_FFT_ACML 1)
444 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
445 MESSAGE(STATUS "Using internal FFT library - fftpack")
446 set(GMX_FFT_FFTPACK 1)
447 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
448 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
449 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
451 # MKL has BLAS/LAPACK routines
452 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
453 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
454 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
455 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
456 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
457 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
458 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
460 # Math and thread libraries must often come after all others when linking...
462 list(APPEND GMX_EXTRA_LIBRARIES m)
468 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
469 "Path to swindirect.h")
470 include_directories(${COREWRAP_INCLUDE_DIR})
473 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
474 set(CMAKE_C_FLAGS ${GROMACS_C_FLAGS} CACHE STRING "Compiler flags")
475 set(CMAKE_EXE_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} CACHE STRING "Linker flags")
477 ########################################################################
478 # Specify install locations and which subdirectories to process #
479 ########################################################################
480 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
481 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
482 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
483 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
485 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
488 add_subdirectory(share)
489 add_subdirectory(include)
490 add_subdirectory(man)
492 add_subdirectory(src)