1 cmake_minimum_required(VERSION 2.8)
2 # Keep CMake suitably quiet on Cygwin
3 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
7 mark_as_advanced(DART_ROOT)
9 # PROJECT_VERSION should have the following structure:
10 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
12 # The "-dev" suffix is important to keep because it makes possible to distinguish
13 # between a build from official release and a build from git release branch on a
14 # machine with no git.
16 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
17 set(PROJECT_VERSION "4.6-dev")
18 set(CUSTOM_VERSION_STRING ""
19 CACHE STRING "Custom version string (if empty, use hard-coded default)")
20 mark_as_advanced(CUSTOM_VERSION_STRING)
21 if (CUSTOM_VERSION_STRING)
22 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
23 endif (CUSTOM_VERSION_STRING)
25 # It is a bit irritating, but this has to be set separately for now!
26 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
27 SET(CPACK_PACKAGE_VERSION_MINOR "6")
28 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
31 # Cmake modules/macros are in a subdirectory to keep this file cleaner
32 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
34 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
35 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
38 if(NOT CMAKE_BUILD_TYPE)
39 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
40 endif(NOT CMAKE_BUILD_TYPE)
44 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
45 set(CPACK_PACKAGE_VENDOR "gromacs.org")
46 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
47 set(CPACK_SET_DESTDIR "ON")
48 set(CPACK_INCLUDE_TOPLEVEL_DIRECTORY 0)
49 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
50 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
51 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/admin/InstallLicense.txt")
52 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
54 #must come after all cpack settings!
57 ########################################################################
58 # Check and warn if cache generated on a different host is being reused
59 ########################################################################
61 execute_process(COMMAND hostname
62 OUTPUT_VARIABLE TMP_HOSTNAME
63 OUTPUT_STRIP_TRAILING_WHITESPACE)
64 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
66 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
67 is being reused! This could lead to inconsitencies; therefore, it is
68 recommended to regenerate the cache!")
70 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
71 "Hostname of the machine where the cache was generated.")
74 ########################################################################
75 # Fix stupid flags on Windows
76 ########################################################################
77 SET(SHARED_LIBS_DEFAULT ON)
78 IF( (CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES "NMake") AND MSVC )
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 SET(SHARED_LIBS_DEFAULT OFF)
86 IF(CMAKE_GENERATOR MATCHES "NMake" AND CMAKE_C_COMPILER_ID MATCHES "Intel")
87 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
88 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
89 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
90 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
91 SET(SHARED_LIBS_DEFAULT OFF)
94 set(GMX_EXTRA_LIBRARIES)
98 ######################################################################
100 # these need ot be done early (before further tests).
101 #####################################################################
103 include(CheckCCompilerFlag)
104 include(CheckCXXCompilerFlag)
109 ########################################################################
110 # User input options #
111 ########################################################################
112 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
113 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
114 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
115 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
116 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
117 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
118 mark_as_advanced(GMX_POWERPC_INVSQRT)
119 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
120 mark_as_advanced(GMX_FAHCORE)
121 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
122 set(GMX_ACCELERATION "auto"
123 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
125 set(GMX_FFT_LIBRARY "fftw3"
126 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
127 option(GMX_DISABLE_FFTW_MEASURE
128 "Do not optimize FFTW setups (not needed with SSE)" OFF)
129 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
130 set(GMX_QMMM_PROGRAM "none"
131 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
132 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
133 mark_as_advanced(GMX_BROKEN_CALLOC)
134 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
135 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
136 mark_as_advanced(GMX_MPI_IN_PLACE)
137 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
138 mark_as_advanced(GMX_LOAD_PLUGINS)
141 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
142 mark_as_advanced(GMX_IA32_ASM)
143 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
144 mark_as_advanced(GMX_X86_64_ASM)
146 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
148 option(USE_VERSION_H "Generate development version string/information" ON)
149 mark_as_advanced(USE_VERSION_H)
151 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
153 if(UNIX AND NOT APPLE)
154 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
155 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
158 ########################################################################
159 # Set up binary and library suffixing
160 ########################################################################
161 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
162 set(GMX_LIBS_SUFFIX ""
163 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
164 if (GMX_DEFAULT_SUFFIX)
165 set(GMX_BINARY_SUFFIX "")
166 set(GMX_LIBS_SUFFIX "")
168 set(GMX_BINARY_SUFFIX "_mpi")
169 set(GMX_LIBS_SUFFIX "_mpi")
172 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
173 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
176 set (GMX_BINARY_SUFFIX "-gpu")
177 set (GMX_LIBS_SUFFIX "_gpu")
179 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
180 if (NOT SUFFIX_QUIETLY)
181 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
182 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
183 endif (NOT SUFFIX_QUIETLY)
184 else(GMX_DEFAULT_SUFFIX)
185 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
186 if (NOT SUFFIX_QUIETLY)
187 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
188 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
189 endif (NOT SUFFIX_QUIETLY)
190 endif(GMX_DEFAULT_SUFFIX)
191 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
195 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
197 if(GMX_SOFTWARE_INVSQRT)
198 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
199 endif(GMX_SOFTWARE_INVSQRT)
200 if(GMX_POWERPC_INVSQRT)
201 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
202 endif(GMX_POWERPC_INVSQRT)
204 ########################################################################
205 #Process MPI settings
206 ########################################################################
207 include(gmxManageMPI)
209 #######################################################################
210 # Check for options incompatible with OpenMM build #
211 #######################################################################
213 cmake_minimum_required(VERSION 2.6.4)
214 # we'll use the built-in fft to avoid unnecessary dependencies
215 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
216 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
217 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
218 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
219 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
222 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
225 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
226 set(GMX_THREAD_MPI OFF CACHE BOOL
227 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
228 endif(GMX_THREAD_MPI)
230 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
231 set(GMX_OPENMP OFF CACHE BOOL
232 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
234 if(GMX_SOFTWARE_INVSQRT)
235 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
236 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
237 endif(GMX_SOFTWARE_INVSQRT)
238 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
239 if(NOT GMX_ACCELERATION STREQUAL "NONE")
240 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
241 set(GMX_ACCELERATION "none" CACHE STRING
242 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
245 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
248 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
250 # mark as advanced the unused variables
251 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
252 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
254 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
255 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
259 ########################################################################
260 # Basic system tests (standard libraries, headers, functions, types) #
261 ########################################################################
262 include(CheckIncludeFiles)
263 check_include_files(string.h HAVE_STRING_H)
264 check_include_files(math.h HAVE_MATH_H)
265 check_include_files(limits.h HAVE_LIMITS_H)
266 check_include_files(memory.h HAVE_MEMORY_H)
267 check_include_files(unistd.h HAVE_UNISTD_H)
268 check_include_files(direct.h HAVE_DIRECT_H)
269 check_include_files(pwd.h HAVE_PWD_H)
270 check_include_files(stdint.h HAVE_STDINT_H)
271 check_include_files(stdlib.h HAVE_STDLIB_H)
272 check_include_files(pthread.h HAVE_PTHREAD_H)
273 check_include_files(dirent.h HAVE_DIRENT_H)
274 check_include_files(inttypes.h HAVE_INTTYPES_H)
275 check_include_files(regex.h HAVE_REGEX_H)
276 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
277 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
278 check_include_files(sys/time.h HAVE_SYS_TIME_H)
279 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
280 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
282 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
283 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
284 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
285 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
286 check_include_files(io.h HAVE_IO_H)
289 include(CheckFunctionExists)
290 check_function_exists(strcasecmp HAVE_STRCASECMP)
291 check_function_exists(strdup HAVE_STRDUP)
292 check_function_exists(vprintf HAVE_VPRINTF)
293 check_function_exists(memcmp HAVE_MEMCMP)
294 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
295 check_function_exists(memalign HAVE_MEMALIGN)
296 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
297 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
298 check_function_exists(isnan HAVE_ISNAN)
299 check_function_exists(_isnan HAVE__ISNAN)
300 check_function_exists(fsync HAVE_FSYNC)
301 check_function_exists(_fileno HAVE__FILENO)
302 check_function_exists(fileno HAVE_FILENO)
303 check_function_exists(_commit HAVE__COMMIT)
304 check_function_exists(sigaction HAVE_SIGACTION)
306 include(CheckLibraryExists)
307 check_library_exists(m sqrt "" HAVE_LIBM)
308 check_library_exists(m cbrt "" HAVE_CBRT)
311 include(CheckTypeSize)
313 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
314 check_type_size("int" SIZEOF_INT)
315 check_type_size("long int" SIZEOF_LONG_INT)
316 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
317 check_type_size("off_t" SIZEOF_OFF_T)
318 check_type_size("void *" SIZEOF_VOIDP)
320 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
322 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
323 set(GMX_64_BIT FALSE)
324 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
326 # Check for some basic types that we *need*, so set these to int if they are not present
327 check_type_size(uid_t uid_t)
334 check_type_size(gid_t gid_t)
341 check_type_size(size_t size_t)
348 check_type_size(off_t off_t)
355 include(TestBigEndian)
356 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
361 ########################################################################
362 # Find external packages #
363 ########################################################################
364 if(UNIX AND NOT APPLE)
365 if(GMX_PREFER_STATIC_LIBS)
366 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
367 if(BUILD_SHARED_LIBS)
368 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
369 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
374 option(GMX_XML "Use libxml2 to parse xml files" ON)
376 find_package(LibXml2)
379 include_directories(${LIBXML2_INCLUDE_DIR})
380 set(PKG_XML libxml-2.0)
381 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
386 option(GMX_GSL "Add support for gsl" OFF)
391 include_directories(${GSL_INCLUDE_DIR})
397 option(GMX_X11 "Use X window system" OFF)
400 # X11 includes/libraries are only set in the ngmx subdirectory!
407 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
409 set(THREAD_MPI_LIB thread_mpi)
411 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
412 endif(GMX_THREAD_MPI)
415 set(CUDA_BUILD_EMULATION OFF)
416 find_package(CUDA 3.1 REQUIRED)
417 add_definitions(-DGMX_OPENMM)
418 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
419 set(CUDA_VERBOSE_BUILD ON)
425 find_package(OpenMP REQUIRED)
426 set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
427 set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
428 add_definitions(-DGMX_OPENMP)
432 find_library(ACCELERATE_FRAMEWORK Accelerate)
433 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
440 if(WIN32 AND NOT CYGWIN)
441 set(GMX_NATIVE_WINDOWS 1)
444 # only bother with finding git and using version.h if the source is a git repo
445 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
447 # We need at least git v1.5.1 be able to parse git's date output. If not
448 # found or the version is too small, we can't generate version information.
451 # Find out the git version
452 if(GIT_FOUND AND NOT GIT_VERSION)
453 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
454 OUTPUT_VARIABLE _exec_out
455 OUTPUT_STRIP_TRAILING_WHITESPACE)
456 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
457 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
458 mark_as_advanced(GIT_VERSION)
461 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.1")
462 message("No compatible git version found, won't be able to generate proper development version information.")
463 set(USE_VERSION_H OFF)
467 set(USE_VERSION_H OFF)
470 ########################################################################
471 # Generate development version info for cache
472 ########################################################################
473 # set(GEN_VERSION_INFO_INTERNAL "ON")
474 # include(gmxGenerateVersionString)
476 ########################################################################
477 # Our own GROMACS tests
478 ########################################################################
480 add_definitions( -DHAVE_CONFIG_H )
481 include_directories(${CMAKE_BINARY_DIR}/src)
482 include_directories(${CMAKE_BINARY_DIR}/include)
483 include_directories(${CMAKE_SOURCE_DIR}/include)
485 include(gmxCheckBuildUserTime)
486 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
488 include(gmxTestFloatFormat)
489 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
490 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
491 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
493 include(gmxTestLargeFiles)
494 gmx_test_large_files(GMX_LARGEFILES)
495 check_function_exists(fseeko HAVE_FSEEKO)
497 include(gmxTestSignal)
498 gmx_test_sigusr1(HAVE_SIGUSR1)
500 include(gmxTestInline)
501 gmx_test_inline(INLINE_KEYWORD)
503 include(gmxTestRestrict)
504 gmx_test_inline(RESTRICT_KEYWORD)
506 include(gmxTestPipes)
507 gmx_test_pipes(HAVE_PIPES)
509 include(gmxTestIsfinite)
510 gmx_test_isfinite(HAVE_ISFINITE)
511 gmx_test__isfinite(HAVE__ISFINITE)
512 gmx_test__finite(HAVE__FINITE)
514 include(gmxTestInlineASM)
515 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
516 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
518 # turn on SSE if supported with reasonable defaults.
519 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
520 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
522 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
524 # Determine the assembler/compiler to use
526 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
528 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
531 gmx_test_xdr(GMX_SYSTEM_XDR)
532 if(NOT GMX_SYSTEM_XDR)
533 set(GMX_INTERNAL_XDR 1)
534 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
535 endif(NOT GMX_SYSTEM_XDR)
537 # Process nonbonded accelerated kernels settings
538 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
539 if(${GMX_ACCELERATION} STREQUAL "NONE")
541 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
544 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
546 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
549 if(CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES NMake )
550 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
552 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
554 mark_as_advanced(GMX_ASM_USEASM_NASM)
557 # for 32-bit compiles, we might need to turn on sse
558 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
560 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
562 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
564 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
566 endif (NOT GMX_64_BIT)
574 elseif(GMX_X86_64_ASM)
576 set(GMX_X86_64_SSE2 1)
578 set(GMX_X86_64_SSE 1)
582 # if(HAVE_PMMINTRIN_H)
584 # endif(HAVE_PMMINTRIN_H)
585 # if(HAVE_SMMINTRIN_H)
587 # endif(HAVE_SMMINTRIN_H)
589 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
591 #these are switch on by default sometimes
593 set(GMX_GMX_X86_64_ASM 0)
594 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
595 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
596 message(STATUS "Configuring for BlueGene")
598 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
599 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
600 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
601 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
602 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
603 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
604 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
605 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
606 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
607 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
609 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
610 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
611 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
613 set(DISABLE_WATERWATER_NLIST 1)
614 set(DISABLE_WATER_NLIST 1)
615 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
616 check_include_files(altivec.h HAVE_ALTIVEC_H)
618 set(GMX_PPC_ALTIVEC 1)
619 endif(HAVE_ALTIVEC_H)
620 else(${GMX_ACCELERATION} STREQUAL "NONE")
621 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
622 endif(${GMX_ACCELERATION} STREQUAL "NONE")
624 if(GMX_FORTRAN OR GMX_POWER6)
626 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).")
627 endif(GMX_THREAD_MPI)
628 enable_language(Fortran)
629 include(FortranCInterface)
630 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
631 if(extra_under_score)
633 endif(extra_under_score)
635 set(prefix "${prefix} ##")
638 set(suffix "## ${suffix}")
640 set(extrasuffix "${suffix}${extrasuffix}")
644 # Don't know if this is needed, but it can't hurt
645 set(extrasuffix "## ${extrasuffix}")
650 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
651 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
653 set(F77_FUNCDEF "${prefix} name ${suffix}")
654 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
656 else(GMX_FORTRAN OR GMX_POWER6)
657 set(F77_FUNCDEF "name ## _")
658 set(F77_FUNCDEF_ "name ## _")
659 endif(GMX_FORTRAN OR GMX_POWER6)
661 # Process QM/MM Settings
662 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
663 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
664 set(GMX_QMMM_GAUSSIAN 1)
665 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
666 set(GMX_QMMM_MOPAC 1)
667 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
668 set(GMX_QMMM_GAMESS 1)
669 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
671 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
673 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
674 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
675 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
677 # Process FFT library settings - if not OpenMM build
678 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
681 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
683 find_package(FFTW 3 COMPONENTS fftw)
685 find_package(FFTW 3 COMPONENTS fftwf)
688 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)!")
689 endif(NOT FFTW_FOUND)
690 include_directories(${FFTW_INCLUDE_DIRS})
691 set(FFT_LIBRARIES ${FFTW_LIBRARIES})
692 set(PKG_FFT "${FFTW_PKG}")
696 if (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
697 message(WARNING "The fftw library found is compiled without SSE support, which makes it slow. Consider recompiling it or contact your admin")
698 endif (${GMX_ACCELERATION} STREQUAL "SSE" AND NOT FFTW_HAVE_SSE)
700 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
701 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
702 find_package(MKL REQUIRED)
703 include_directories(${MKL_INCLUDE_DIR})
704 set(FFT_LIBRARIES ${MKL_LIBRARIES})
705 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
710 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
711 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
712 # set(GMX_FFT_ACML 1)
713 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
714 MESSAGE(STATUS "Using internal FFT library - fftpack")
715 set(GMX_FFT_FFTPACK 1)
716 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
717 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
718 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
720 # MKL has BLAS/LAPACK routines
721 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
722 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
723 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
724 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
725 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
726 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
727 if(GMX_EXTERNAL_BLAS)
728 #FindBLAS needs Fortran
729 enable_language(Fortran)
731 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
733 find_package(BLAS REQUIRED)
734 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
736 endif(GMX_EXTERNAL_BLAS)
737 if(GMX_EXTERNAL_LAPACK)
738 #FindLAPACK needs Fortran
739 enable_language(Fortran)
741 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
742 else(GMX_LAPACK_USER)
743 find_package(LAPACK REQUIRED)
744 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
745 endif(GMX_LAPACK_USER)
746 endif(GMX_EXTERNAL_LAPACK)
747 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
748 mark_as_advanced(GMX_EXTERNAL_LAPACK)
749 mark_as_advanced(GMX_EXTERNAL_BLAS)
751 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
752 set(GMX_VMD_PLUGIN_PATH)
753 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
756 if(CYGWIN OR NOT WIN32)
757 # Native Windows does not have, nor need dlopen
758 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
759 include(gmxTestdlopen)
760 gmx_test_dlopen(HAVE_DLOPEN)
765 # Test for unsuitable versions of VMD
767 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
768 message(STATUS "Checking for suitable VMD version")
769 exec_program(${VMD_EXECUTABLE}
771 OUTPUT_VARIABLE VMD_HELP
772 RETURN_VALUE VMD_EXEC_RETURN)
774 if(VMD_EXEC_RETURN EQUAL 0)
775 # This is the accepted idiom for subexpression matching, unfortunately
776 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
777 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
779 if(VMD_VERSION VERSION_LESS "1.8")
780 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
781 unset(VMD_EXECUTABLE)
784 message(STATUS "VMD version ${VMD_VERSION} is suitable")
785 if(DEFINED ENV{VMDDIR})
786 # This permits GROMACS to avoid hard-coding a fall-back
787 # path that it can tell right now would be useless.
788 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
790 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
801 # so, should we use plug-ins?
802 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
804 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).")
805 endif(NOT VMD_QUIETLY)
806 set(GMX_USE_PLUGINS ON)
807 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
808 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
812 endif(GMX_LOAD_PLUGINS)
813 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
815 # Math and thread libraries must often come after all others when linking...
817 list(APPEND GMX_EXTRA_LIBRARIES m)
821 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
822 "Path to swindirect.h")
823 include_directories(${COREWRAP_INCLUDE_DIR})
826 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
827 # these are set after everything else
828 if (NOT DEFINED GROMACS_C_FLAGS_SET)
829 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
831 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
832 "Flags used by the compiler during all build types" FORCE)
833 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
834 "Flags used by the compiler during all build types" FORCE)
835 set(CMAKE_EXE_LINKER_FLAGS
836 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
837 CACHE STRING "Linker flags" FORCE)
838 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
840 ########################################################################
841 # Specify install locations and which subdirectories to process #
842 ########################################################################
843 if ( DEFINED GMXLIB )
844 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
846 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
848 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
849 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
850 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
851 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
853 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
855 ##################################################################
856 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
857 ##################################################################
858 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
859 set(CMAKE_SKIP_BUILD_RPATH FALSE)
860 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
861 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
862 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
865 add_subdirectory(share)
866 add_subdirectory(include)
867 add_subdirectory(man)
868 add_subdirectory(src)
869 add_subdirectory(scripts)
871 #######################
873 #######################
875 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
876 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
878 ###########################
879 ADD_CUSTOM_TARGET(uninstall
880 "${CMAKE_COMMAND}" -P
881 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
882 ###########################
885 ########################################################################
887 ########################################################################
890 mark_as_advanced(BUILD_TESTING)
893 add_subdirectory(tests)