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 MSVC
74 ########################################################################
75 SET(SHARED_LIBS_DEFAULT ON)
76 IF(CMAKE_GENERATOR MATCHES "Visual Studio")
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)
82 ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
84 set(GMX_EXTRA_LIBRARIES)
88 ######################################################################
90 # these need ot be done early (before further tests).
91 #####################################################################
93 include(CheckCCompilerFlag)
94 include(CheckCXXCompilerFlag)
99 ########################################################################
100 # User input options #
101 ########################################################################
102 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
103 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
104 option(GMX_THREADS "Build a parallel (thread-based) version of GROMACS (cannot be combined with MPI yet)" ON)
105 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
106 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
107 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
108 mark_as_advanced(GMX_POWERPC_INVSQRT)
109 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
110 mark_as_advanced(GMX_FAHCORE)
111 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
112 set(GMX_ACCELERATION "auto"
113 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
115 set(GMX_FFT_LIBRARY "fftw3"
116 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
117 option(GMX_DISABLE_FFTW_MEASURE
118 "Do not optimize FFTW setups (not needed with SSE)" OFF)
119 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
120 set(GMX_QMMM_PROGRAM "none"
121 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
122 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
123 mark_as_advanced(GMX_BROKEN_CALLOC)
124 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
125 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
126 mark_as_advanced(GMX_MPI_IN_PLACE)
127 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
128 mark_as_advanced(GMX_LOAD_PLUGINS)
131 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
132 mark_as_advanced(GMX_IA32_ASM)
133 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
134 mark_as_advanced(GMX_X86_64_ASM)
136 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
138 option(USE_VERSION_H "Generate development version string/information" ON)
139 mark_as_advanced(USE_VERSION_H)
141 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
143 if(UNIX AND NOT APPLE)
144 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
145 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
148 ########################################################################
149 # Set up binary and library suffixing
150 ########################################################################
151 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
152 set(GMX_LIBS_SUFFIX ""
153 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
154 if (GMX_DEFAULT_SUFFIX)
155 set(GMX_BINARY_SUFFIX "")
156 set(GMX_LIBS_SUFFIX "")
158 set(GMX_BINARY_SUFFIX "_mpi")
159 set(GMX_LIBS_SUFFIX "_mpi")
162 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
163 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
166 set (GMX_BINARY_SUFFIX "-gpu")
167 set (GMX_LIBS_SUFFIX "_gpu")
169 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
170 if (NOT SUFFIX_QUIETLY)
171 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
172 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
173 endif (NOT SUFFIX_QUIETLY)
174 else(GMX_DEFAULT_SUFFIX)
175 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
176 if (NOT SUFFIX_QUIETLY)
177 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
178 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
179 endif (NOT SUFFIX_QUIETLY)
180 endif(GMX_DEFAULT_SUFFIX)
181 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
185 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
187 if(GMX_SOFTWARE_INVSQRT)
188 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
189 endif(GMX_SOFTWARE_INVSQRT)
190 if(GMX_POWERPC_INVSQRT)
191 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
192 endif(GMX_POWERPC_INVSQRT)
194 ########################################################################
195 #Process MPI settings
196 ########################################################################
197 include(gmxManageMPI)
199 #######################################################################
200 # Check for options incompatible with OpenMM build #
201 #######################################################################
203 cmake_minimum_required(VERSION 2.6.4)
204 # we'll use the built-in fft to avoid unnecessary dependencies
205 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
206 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
207 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
208 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
209 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
212 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
215 message(STATUS "Threads are not compatible with OpenMM build, disabled!")
216 set(GMX_THREADS OFF CACHE BOOL
217 "Threads are not compatible with OpenMM build, disabled!" FORCE)
220 message(STATUS "OpenMP multithreading is not compatible with OpenMM, disabled")
221 set(GMX_OPENMP OFF CACHE BOOL
222 "OpenMP multithreading is not compatible with OpenMM, disabled!" FORCE)
224 if(GMX_SOFTWARE_INVSQRT)
225 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
226 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
227 endif(GMX_SOFTWARE_INVSQRT)
228 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
229 if(NOT GMX_ACCELERATION STREQUAL "NONE")
230 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
231 set(GMX_ACCELERATION "none" CACHE STRING
232 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
235 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
238 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
240 # mark as advanced the unused variables
241 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
242 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
244 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
245 GMX_QMMM_PROGRAM GMX_THREADS GMX_DOUBLE)
249 ########################################################################
250 # Basic system tests (standard libraries, headers, functions, types) #
251 ########################################################################
252 include(CheckIncludeFiles)
253 check_include_files(string.h HAVE_STRING_H)
254 check_include_files(math.h HAVE_MATH_H)
255 check_include_files(limits.h HAVE_LIMITS_H)
256 check_include_files(memory.h HAVE_MEMORY_H)
257 check_include_files(unistd.h HAVE_UNISTD_H)
258 check_include_files(direct.h HAVE_DIRECT_H)
259 check_include_files(pwd.h HAVE_PWD_H)
260 check_include_files(stdint.h HAVE_STDINT_H)
261 check_include_files(stdlib.h HAVE_STDLIB_H)
262 check_include_files(pthread.h HAVE_PTHREAD_H)
263 check_include_files(dirent.h HAVE_DIRENT_H)
264 check_include_files(inttypes.h HAVE_INTTYPES_H)
265 check_include_files(regex.h HAVE_REGEX_H)
266 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
267 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
268 check_include_files(sys/time.h HAVE_SYS_TIME_H)
269 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
270 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
272 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
273 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
274 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
275 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
276 check_include_files(io.h HAVE_IO_H)
279 include(CheckFunctionExists)
280 check_function_exists(strcasecmp HAVE_STRCASECMP)
281 check_function_exists(strdup HAVE_STRDUP)
282 check_function_exists(vprintf HAVE_VPRINTF)
283 check_function_exists(memcmp HAVE_MEMCMP)
284 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
285 check_function_exists(memalign HAVE_MEMALIGN)
286 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
287 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
288 check_function_exists(isnan HAVE_ISNAN)
289 check_function_exists(_isnan HAVE__ISNAN)
290 check_function_exists(fsync HAVE_FSYNC)
291 check_function_exists(_fileno HAVE__FILENO)
292 check_function_exists(fileno HAVE_FILENO)
293 check_function_exists(_commit HAVE__COMMIT)
295 include(CheckLibraryExists)
296 check_library_exists(m sqrt "" HAVE_LIBM)
297 check_library_exists(m cbrt "" HAVE_CBRT)
300 include(CheckTypeSize)
302 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
303 check_type_size("int" SIZEOF_INT)
304 check_type_size("long int" SIZEOF_LONG_INT)
305 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
306 check_type_size("off_t" SIZEOF_OFF_T)
307 check_type_size("void *" SIZEOF_VOIDP)
309 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
311 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
312 set(GMX_64_BIT FALSE)
313 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
315 # Check for some basic types that we *need*, so set these to int if they are not present
316 check_type_size(uid_t uid_t)
323 check_type_size(gid_t gid_t)
330 check_type_size(size_t size_t)
337 check_type_size(off_t off_t)
344 include(TestBigEndian)
345 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
350 ########################################################################
351 # Find external packages #
352 ########################################################################
353 if(UNIX AND NOT APPLE)
354 if(GMX_PREFER_STATIC_LIBS)
355 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
356 if(BUILD_SHARED_LIBS)
357 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
358 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
363 option(GMX_XML "Use libxml2 to parse xml files" ON)
365 find_package(LibXml2)
368 include_directories(${LIBXML2_INCLUDE_DIR})
369 set(PKG_XML libxml-2.0)
370 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
375 option(GMX_GSL "Add support for gsl" OFF)
380 include_directories(${GSL_INCLUDE_DIR})
386 option(GMX_X11 "Use X window system" OFF)
389 # X11 includes/libraries are only set in the ngmx subdirectory!
396 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREADS")
398 set(THREAD_MPI_LIB thread_mpi)
400 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
401 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
402 message(FATAL_ERROR "FFTW2 can't be used with threads. Try fftw3 or mkl.")
407 set(CUDA_BUILD_EMULATION OFF)
408 find_package(CUDA 3.1 REQUIRED)
409 add_definitions(-DGMX_OPENMM)
410 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
411 set(CUDA_VERBOSE_BUILD ON)
417 find_package(OpenMP REQUIRED)
418 list(APPEND GROMACS_C_FLAGS ${OpenMP_C_FLAGS})
419 list(APPEND GROMACS_CXX_FLAGS ${OpenMP_CXX_FLAGS})
420 add_definitions(-DGMX_OPENMP)
424 find_library(ACCELERATE_FRAMEWORK Accelerate)
425 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
432 # only bother with finding git and using version.h if the source is a git repo
433 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
435 # We need at least git v1.5.1 be able to parse git's date output. If not
436 # found or the version is too small, we can't generate version information.
439 # Find out the git version
440 if(GIT_FOUND AND NOT GIT_VERSION)
441 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
442 OUTPUT_VARIABLE _exec_out
443 OUTPUT_STRIP_TRAILING_WHITESPACE)
444 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
445 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
446 mark_as_advanced(GIT_VERSION)
449 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.1")
450 message("No compatible git version found, won't be able to generate proper development version information.")
451 set(USE_VERSION_H OFF)
455 set(USE_VERSION_H OFF)
458 ########################################################################
459 # Generate development version info for cache
460 ########################################################################
461 # set(GEN_VERSION_INFO_INTERNAL "ON")
462 # include(gmxGenerateVersionString)
464 ########################################################################
465 # Our own GROMACS tests
466 ########################################################################
468 add_definitions( -DHAVE_CONFIG_H )
469 include_directories(${CMAKE_BINARY_DIR}/src)
470 include_directories(${CMAKE_SOURCE_DIR}/include)
472 include(gmxCheckBuildUserTime)
473 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
475 include(gmxTestFloatFormat)
476 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
477 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
478 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
480 include(gmxTestLargeFiles)
481 gmx_test_large_files(GMX_LARGEFILES)
482 check_function_exists(fseeko HAVE_FSEEKO)
484 include(gmxTestSignal)
485 gmx_test_sigusr1(HAVE_SIGUSR1)
487 include(gmxTestInline)
488 gmx_test_inline(INLINE_KEYWORD)
490 include(gmxTestRestrict)
491 gmx_test_inline(RESTRICT_KEYWORD)
493 include(gmxTestPipes)
494 gmx_test_pipes(HAVE_PIPES)
496 include(gmxTestIsfinite)
497 gmx_test_isfinite(HAVE_ISFINITE)
498 gmx_test__isfinite(HAVE__ISFINITE)
499 gmx_test__finite(HAVE__FINITE)
501 include(gmxTestInlineASM)
502 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
503 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
505 # turn on SSE if supported with reasonable defaults.
506 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
507 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
509 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
511 # Determine the assembler/compiler to use
513 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
515 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
518 gmx_test_xdr(GMX_SYSTEM_XDR)
519 if(NOT GMX_SYSTEM_XDR)
520 set(GMX_INTERNAL_XDR 1)
521 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
522 endif(NOT GMX_SYSTEM_XDR)
524 # Process nonbonded accelerated kernels settings
525 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
526 if(${GMX_ACCELERATION} STREQUAL "NONE")
528 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
531 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
533 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
536 if(CMAKE_GENERATOR MATCHES "Visual Studio")
537 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
539 option(GMX_ASM_USEASM-NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
541 mark_as_advanced(GMX_ASM_USEASM-NASM)
544 # for 32-bit compiles, we might need to turn on sse
545 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
547 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
549 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
551 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
553 endif (NOT GMX_64_BIT)
561 elseif(GMX_X86_64_ASM)
563 set(GMX_X86_64_SSE2 1)
565 set(GMX_X86_64_SSE 1)
569 # if(HAVE_PMMINTRIN_H)
571 # endif(HAVE_PMMINTRIN_H)
572 # if(HAVE_SMMINTRIN_H)
574 # endif(HAVE_SMMINTRIN_H)
576 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
578 #these are switch on by default sometimes
580 set(GMX_GMX_X86_64_ASM 0)
581 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
582 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
583 message(STATUS "Configuring for BlueGene")
585 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
586 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
587 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
588 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
589 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
590 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
591 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
592 set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
593 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
594 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
596 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
597 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
598 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
600 set(DISABLE_WATERWATER_NLIST 1)
601 set(DISABLE_WATER_NLIST 1)
602 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
603 check_include_files(altivec.h HAVE_ALTIVEC_H)
605 set(GMX_PPC_ALTIVEC 1)
606 endif(HAVE_ALTIVEC_H)
607 else(${GMX_ACCELERATION} STREQUAL "NONE")
608 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
609 endif(${GMX_ACCELERATION} STREQUAL "NONE")
611 if(GMX_FORTRAN OR GMX_POWER6)
613 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with threads and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
615 enable_language(Fortran)
616 include(FortranCInterface)
617 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
618 if(extra_under_score)
620 endif(extra_under_score)
622 set(prefix "${prefix} ##")
625 set(suffix "## ${suffix}")
627 set(extrasuffix "${suffix}${extrasuffix}")
631 # Don't know if this is needed, but it can't hurt
632 set(extrasuffix "## ${extrasuffix}")
637 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
638 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
640 set(F77_FUNCDEF "${prefix} name ${suffix}")
641 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
643 else(GMX_FORTRAN OR GMX_POWER6)
644 set(F77_FUNCDEF "name ## _")
645 set(F77_FUNCDEF_ "name ## _")
646 endif(GMX_FORTRAN OR GMX_POWER6)
648 # Process QM/MM Settings
649 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
650 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
651 set(GMX_QMMM_GAUSSIAN 1)
652 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
653 set(GMX_QMMM_MOPAC 1)
654 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
655 set(GMX_QMMM_GAMESS 1)
656 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
658 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
660 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
661 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
662 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
664 # Process FFT library settings - if not OpenMM build
665 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
668 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
669 # MESSAGE(STATUS "Using external FFT library - fftw3")
671 find_package(FFTW3 REQUIRED)
672 include_directories(${FFTW3_INCLUDE_DIR})
673 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
676 find_package(FFTW3F REQUIRED)
677 include_directories(${FFTW3F_INCLUDE_DIR})
678 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
679 set(PKG_FFT "fftw3f")
682 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
683 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
684 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
688 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
689 # MESSAGE(STATUS "Using external FFT library - fftw2")
691 find_package(FFTW2 REQUIRED)
693 find_package(FFTW2F REQUIRED)
697 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
698 endif(NOT FFTW2_FOUND)
699 include_directories(${FFTW2_INCLUDE_DIR})
700 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
701 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
703 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
704 set(FFTW2_NAME_DFFTW 1)
705 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
706 set(FFTW2_NAME_SFFTW 1)
707 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
708 set(FFTW2_NAME_FFTW 1)
709 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
712 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
713 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
714 find_package(MKL REQUIRED)
715 include_directories(${MKL_INCLUDE_DIR})
716 set(FFT_LIBRARIES ${MKL_LIBRARIES})
717 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
722 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
723 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
724 # set(GMX_FFT_ACML 1)
725 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
726 MESSAGE(STATUS "Using internal FFT library - fftpack")
727 set(GMX_FFT_FFTPACK 1)
728 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
729 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
730 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
732 # MKL has BLAS/LAPACK routines
733 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
734 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
735 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
736 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
737 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
738 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
739 if(GMX_EXTERNAL_BLAS)
740 #FindBLAS needs Fortran
741 enable_language(Fortran)
743 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
745 find_package(BLAS REQUIRED)
746 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
748 endif(GMX_EXTERNAL_BLAS)
749 if(GMX_EXTERNAL_LAPACK)
750 #FindLAPACK needs Fortran
751 enable_language(Fortran)
753 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
754 else(GMX_LAPACK_USER)
755 find_package(LAPACK REQUIRED)
756 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
757 endif(GMX_LAPACK_USER)
758 endif(GMX_EXTERNAL_LAPACK)
759 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
760 mark_as_advanced(GMX_EXTERNAL_LAPACK)
761 mark_as_advanced(GMX_EXTERNAL_BLAS)
763 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
764 set(GMX_VMD_PLUGIN_PATH)
765 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
768 if(CYGWIN OR NOT WIN32)
769 # Native Windows does not have, nor need dlopen
770 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
771 include(gmxTestdlopen)
772 gmx_test_dlopen(HAVE_DLOPEN)
777 # Test for unsuitable versions of VMD
779 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
780 message(STATUS "Checking for suitable VMD version")
781 exec_program(${VMD_EXECUTABLE}
783 OUTPUT_VARIABLE VMD_HELP
784 RETURN_VALUE VMD_EXEC_RETURN)
786 if(VMD_EXEC_RETURN EQUAL 0)
787 # This is the accepted idiom for subexpression matching, unfortunately
788 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
789 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
791 if(VMD_VERSION VERSION_LESS "1.8")
792 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
793 unset(VMD_EXECUTABLE)
796 message(STATUS "VMD version ${VMD_VERSION} is suitable")
797 if(DEFINED ENV{VMDDIR})
798 # This permits GROMACS to avoid hard-coding a fall-back
799 # path that it can tell right now would be useless.
800 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
802 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
813 # so, should we use plug-ins?
814 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
816 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).")
817 endif(NOT VMD_QUIETLY)
818 set(GMX_USE_PLUGINS ON)
819 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
820 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
824 endif(GMX_LOAD_PLUGINS)
825 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
827 # Math and thread libraries must often come after all others when linking...
829 list(APPEND GMX_EXTRA_LIBRARIES m)
833 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
834 "Path to swindirect.h")
835 include_directories(${COREWRAP_INCLUDE_DIR})
838 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
839 # these are set after everything else
840 if (NOT DEFINED GROMACS_C_FLAGS_SET)
841 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
843 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
844 "Flags used by the compiler during all build types" FORCE)
845 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
846 "Flags used by the compiler during all build types" FORCE)
847 set(CMAKE_EXE_LINKER_FLAGS
848 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
849 CACHE STRING "Linker flags" FORCE)
850 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
852 ########################################################################
853 # Specify install locations and which subdirectories to process #
854 ########################################################################
855 if ( DEFINED GMXLIB )
856 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
858 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
860 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
861 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
862 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
863 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
865 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
867 ##################################################################
868 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
869 ##################################################################
870 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
871 set(CMAKE_SKIP_BUILD_RPATH FALSE)
872 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
873 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
874 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
877 add_subdirectory(share)
878 add_subdirectory(include)
879 add_subdirectory(man)
880 add_subdirectory(src)
881 add_subdirectory(scripts)
883 #######################
885 #######################
887 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
888 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
890 ###########################
891 ADD_CUSTOM_TARGET(uninstall
892 "${CMAKE_COMMAND}" -P
893 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
894 ###########################
897 ########################################################################
899 ########################################################################
902 mark_as_advanced(BUILD_TESTING)
905 add_subdirectory(tests)