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 Windows
74 ########################################################################
75 SET(SHARED_LIBS_DEFAULT ON)
76 IF( (CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES "NMake") AND MSVC )
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)
84 IF(CMAKE_GENERATOR MATCHES "NMake" AND CMAKE_C_COMPILER_ID MATCHES "Intel")
85 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
86 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
87 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
88 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
89 SET(SHARED_LIBS_DEFAULT OFF)
92 set(GMX_EXTRA_LIBRARIES)
96 ######################################################################
98 # these need ot be done early (before further tests).
99 #####################################################################
101 include(CheckCCompilerFlag)
102 include(CheckCXXCompilerFlag)
107 ########################################################################
108 # User input options #
109 ########################################################################
110 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
111 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
112 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
113 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
114 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
115 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
116 mark_as_advanced(GMX_POWERPC_INVSQRT)
117 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
118 mark_as_advanced(GMX_FAHCORE)
119 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
120 set(GMX_ACCELERATION "auto"
121 CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
123 set(GMX_FFT_LIBRARY "fftw3"
124 CACHE STRING "FFT library choices: fftw3,fftw2,mkl,fftpack[built-in]")
125 option(GMX_DISABLE_FFTW_MEASURE
126 "Do not optimize FFTW setups (not needed with SSE)" OFF)
127 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
128 set(GMX_QMMM_PROGRAM "none"
129 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
130 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
131 mark_as_advanced(GMX_BROKEN_CALLOC)
132 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
133 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
134 mark_as_advanced(GMX_MPI_IN_PLACE)
135 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
136 mark_as_advanced(GMX_LOAD_PLUGINS)
139 option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
140 mark_as_advanced(GMX_IA32_ASM)
141 option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
142 mark_as_advanced(GMX_X86_64_ASM)
144 option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
146 option(USE_VERSION_H "Generate development version string/information" ON)
147 mark_as_advanced(USE_VERSION_H)
149 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
151 if(UNIX AND NOT APPLE)
152 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer \".a\" static archives (NOTE: this is enabled only for UNIX (excluding APPLE) platforms but it might not always work!" OFF)
153 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
156 ########################################################################
157 # Set up binary and library suffixing
158 ########################################################################
159 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
160 set(GMX_LIBS_SUFFIX ""
161 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
162 if (GMX_DEFAULT_SUFFIX)
163 set(GMX_BINARY_SUFFIX "")
164 set(GMX_LIBS_SUFFIX "")
166 set(GMX_BINARY_SUFFIX "_mpi")
167 set(GMX_LIBS_SUFFIX "_mpi")
170 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
171 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
174 set (GMX_BINARY_SUFFIX "-gpu")
175 set (GMX_LIBS_SUFFIX "_gpu")
177 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
178 if (NOT SUFFIX_QUIETLY)
179 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
180 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
181 endif (NOT SUFFIX_QUIETLY)
182 else(GMX_DEFAULT_SUFFIX)
183 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
184 if (NOT SUFFIX_QUIETLY)
185 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
186 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
187 endif (NOT SUFFIX_QUIETLY)
188 endif(GMX_DEFAULT_SUFFIX)
189 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
193 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
195 if(GMX_SOFTWARE_INVSQRT)
196 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
197 endif(GMX_SOFTWARE_INVSQRT)
198 if(GMX_POWERPC_INVSQRT)
199 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
200 endif(GMX_POWERPC_INVSQRT)
202 ########################################################################
203 #Process MPI settings
204 ########################################################################
205 include(gmxManageMPI)
207 #######################################################################
208 # Check for options incompatible with OpenMM build #
209 #######################################################################
211 cmake_minimum_required(VERSION 2.6.4)
212 # we'll use the built-in fft to avoid unnecessary dependencies
213 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
214 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
215 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
216 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
217 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
220 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
223 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
224 set(GMX_THREAD_MPI OFF CACHE BOOL
225 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
226 endif(GMX_THREAD_MPI)
228 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
229 set(GMX_OPENMP OFF CACHE BOOL
230 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
232 if(GMX_SOFTWARE_INVSQRT)
233 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
234 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
235 endif(GMX_SOFTWARE_INVSQRT)
236 string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
237 if(NOT GMX_ACCELERATION STREQUAL "NONE")
238 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
239 set(GMX_ACCELERATION "none" CACHE STRING
240 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
243 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
246 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
248 # mark as advanced the unused variables
249 mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
250 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
252 mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
253 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
257 ########################################################################
258 # Basic system tests (standard libraries, headers, functions, types) #
259 ########################################################################
260 include(CheckIncludeFiles)
261 check_include_files(string.h HAVE_STRING_H)
262 check_include_files(math.h HAVE_MATH_H)
263 check_include_files(limits.h HAVE_LIMITS_H)
264 check_include_files(memory.h HAVE_MEMORY_H)
265 check_include_files(unistd.h HAVE_UNISTD_H)
266 check_include_files(direct.h HAVE_DIRECT_H)
267 check_include_files(pwd.h HAVE_PWD_H)
268 check_include_files(stdint.h HAVE_STDINT_H)
269 check_include_files(stdlib.h HAVE_STDLIB_H)
270 check_include_files(pthread.h HAVE_PTHREAD_H)
271 check_include_files(dirent.h HAVE_DIRENT_H)
272 check_include_files(inttypes.h HAVE_INTTYPES_H)
273 check_include_files(regex.h HAVE_REGEX_H)
274 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
275 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
276 check_include_files(sys/time.h HAVE_SYS_TIME_H)
277 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
278 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
280 check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
281 check_include_files(emmintrin.h HAVE_EMMINTRIN_H)
282 check_include_files(pmmintrin.h HAVE_PMMINTRIN_H)
283 check_include_files(smmintrin.h HAVE_SMMINTRIN_H)
284 check_include_files(io.h HAVE_IO_H)
287 include(CheckFunctionExists)
288 check_function_exists(strcasecmp HAVE_STRCASECMP)
289 check_function_exists(strdup HAVE_STRDUP)
290 check_function_exists(vprintf HAVE_VPRINTF)
291 check_function_exists(memcmp HAVE_MEMCMP)
292 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
293 check_function_exists(memalign HAVE_MEMALIGN)
294 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
295 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
296 check_function_exists(isnan HAVE_ISNAN)
297 check_function_exists(_isnan HAVE__ISNAN)
298 check_function_exists(fsync HAVE_FSYNC)
299 check_function_exists(_fileno HAVE__FILENO)
300 check_function_exists(fileno HAVE_FILENO)
301 check_function_exists(_commit HAVE__COMMIT)
303 include(CheckLibraryExists)
304 check_library_exists(m sqrt "" HAVE_LIBM)
305 check_library_exists(m cbrt "" HAVE_CBRT)
308 include(CheckTypeSize)
310 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
311 check_type_size("int" SIZEOF_INT)
312 check_type_size("long int" SIZEOF_LONG_INT)
313 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
314 check_type_size("off_t" SIZEOF_OFF_T)
315 check_type_size("void *" SIZEOF_VOIDP)
317 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
319 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
320 set(GMX_64_BIT FALSE)
321 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
323 # Check for some basic types that we *need*, so set these to int if they are not present
324 check_type_size(uid_t uid_t)
331 check_type_size(gid_t gid_t)
338 check_type_size(size_t size_t)
345 check_type_size(off_t off_t)
352 include(TestBigEndian)
353 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
358 ########################################################################
359 # Find external packages #
360 ########################################################################
361 if(UNIX AND NOT APPLE)
362 if(GMX_PREFER_STATIC_LIBS)
363 SET(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES})
364 if(BUILD_SHARED_LIBS)
365 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
366 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Enable shared libraries (can be problematic with MPI, Windows)" FORCE)
371 option(GMX_XML "Use libxml2 to parse xml files" ON)
373 find_package(LibXml2)
376 include_directories(${LIBXML2_INCLUDE_DIR})
377 set(PKG_XML libxml-2.0)
378 set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
383 option(GMX_GSL "Add support for gsl" OFF)
388 include_directories(${GSL_INCLUDE_DIR})
394 option(GMX_X11 "Use X window system" OFF)
397 # X11 includes/libraries are only set in the ngmx subdirectory!
404 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
406 set(THREAD_MPI_LIB thread_mpi)
408 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
409 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
410 message(FATAL_ERROR "FFTW2 can't be used with thread-MPI. Try fftw3 or mkl.")
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 list(APPEND GROMACS_C_FLAGS ${OpenMP_C_FLAGS})
427 list(APPEND GROMACS_CXX_FLAGS ${OpenMP_CXX_FLAGS})
428 add_definitions(-DGMX_OPENMP)
432 find_library(ACCELERATE_FRAMEWORK Accelerate)
433 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
440 # only bother with finding git and using version.h if the source is a git repo
441 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
443 # We need at least git v1.5.1 be able to parse git's date output. If not
444 # found or the version is too small, we can't generate version information.
447 # Find out the git version
448 if(GIT_FOUND AND NOT GIT_VERSION)
449 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
450 OUTPUT_VARIABLE _exec_out
451 OUTPUT_STRIP_TRAILING_WHITESPACE)
452 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
453 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
454 mark_as_advanced(GIT_VERSION)
457 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.1")
458 message("No compatible git version found, won't be able to generate proper development version information.")
459 set(USE_VERSION_H OFF)
463 set(USE_VERSION_H OFF)
466 ########################################################################
467 # Generate development version info for cache
468 ########################################################################
469 # set(GEN_VERSION_INFO_INTERNAL "ON")
470 # include(gmxGenerateVersionString)
472 ########################################################################
473 # Our own GROMACS tests
474 ########################################################################
476 add_definitions( -DHAVE_CONFIG_H )
477 include_directories(${CMAKE_BINARY_DIR}/src)
478 include_directories(${CMAKE_SOURCE_DIR}/include)
480 include(gmxCheckBuildUserTime)
481 gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
483 include(gmxTestFloatFormat)
484 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
485 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
486 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
488 include(gmxTestLargeFiles)
489 gmx_test_large_files(GMX_LARGEFILES)
490 check_function_exists(fseeko HAVE_FSEEKO)
492 include(gmxTestSignal)
493 gmx_test_sigusr1(HAVE_SIGUSR1)
495 include(gmxTestInline)
496 gmx_test_inline(INLINE_KEYWORD)
498 include(gmxTestRestrict)
499 gmx_test_inline(RESTRICT_KEYWORD)
501 include(gmxTestPipes)
502 gmx_test_pipes(HAVE_PIPES)
504 include(gmxTestIsfinite)
505 gmx_test_isfinite(HAVE_ISFINITE)
506 gmx_test__isfinite(HAVE__ISFINITE)
507 gmx_test__finite(HAVE__FINITE)
509 include(gmxTestInlineASM)
510 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
511 gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
513 # turn on SSE if supported with reasonable defaults.
514 if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
515 if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
517 set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
519 # Determine the assembler/compiler to use
521 set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
523 endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
526 gmx_test_xdr(GMX_SYSTEM_XDR)
527 if(NOT GMX_SYSTEM_XDR)
528 set(GMX_INTERNAL_XDR 1)
529 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
530 endif(NOT GMX_SYSTEM_XDR)
532 # Process nonbonded accelerated kernels settings
533 string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
534 if(${GMX_ACCELERATION} STREQUAL "NONE")
536 elseif(${GMX_ACCELERATION} STREQUAL "SSE")
539 set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
541 set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
544 if(CMAKE_GENERATOR MATCHES "Visual Studio" OR CMAKE_GENERATOR MATCHES NMake )
545 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
547 option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
549 mark_as_advanced(GMX_ASM_USEASM_NASM)
552 # for 32-bit compiles, we might need to turn on sse
553 CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
555 set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
557 CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
559 set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
561 endif (NOT GMX_64_BIT)
569 elseif(GMX_X86_64_ASM)
571 set(GMX_X86_64_SSE2 1)
573 set(GMX_X86_64_SSE 1)
577 # if(HAVE_PMMINTRIN_H)
579 # endif(HAVE_PMMINTRIN_H)
580 # if(HAVE_SMMINTRIN_H)
582 # endif(HAVE_SMMINTRIN_H)
584 elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
586 #these are switch on by default sometimes
588 set(GMX_GMX_X86_64_ASM 0)
589 elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
590 # GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
591 message(STATUS "Configuring for BlueGene")
593 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
594 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
595 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
596 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
597 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
598 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
599 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
600 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
601 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
602 elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
604 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
605 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
606 elseif(${GMX_ACCELERATION} STREQUAL "IA64")
608 set(DISABLE_WATERWATER_NLIST 1)
609 set(DISABLE_WATER_NLIST 1)
610 elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
611 check_include_files(altivec.h HAVE_ALTIVEC_H)
613 set(GMX_PPC_ALTIVEC 1)
614 endif(HAVE_ALTIVEC_H)
615 else(${GMX_ACCELERATION} STREQUAL "NONE")
616 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
617 endif(${GMX_ACCELERATION} STREQUAL "NONE")
619 if(GMX_FORTRAN OR GMX_POWER6)
621 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).")
622 endif(GMX_THREAD_MPI)
623 enable_language(Fortran)
624 include(FortranCInterface)
625 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
626 if(extra_under_score)
628 endif(extra_under_score)
630 set(prefix "${prefix} ##")
633 set(suffix "## ${suffix}")
635 set(extrasuffix "${suffix}${extrasuffix}")
639 # Don't know if this is needed, but it can't hurt
640 set(extrasuffix "## ${extrasuffix}")
645 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
646 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
648 set(F77_FUNCDEF "${prefix} name ${suffix}")
649 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
651 else(GMX_FORTRAN OR GMX_POWER6)
652 set(F77_FUNCDEF "name ## _")
653 set(F77_FUNCDEF_ "name ## _")
654 endif(GMX_FORTRAN OR GMX_POWER6)
656 # Process QM/MM Settings
657 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
658 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
659 set(GMX_QMMM_GAUSSIAN 1)
660 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
661 set(GMX_QMMM_MOPAC 1)
662 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
663 set(GMX_QMMM_GAMESS 1)
664 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
666 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
668 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
669 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
670 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
672 # Process FFT library settings - if not OpenMM build
673 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
676 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
677 # MESSAGE(STATUS "Using external FFT library - fftw3")
679 find_package(FFTW3 REQUIRED)
680 include_directories(${FFTW3_INCLUDE_DIR})
681 set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
684 find_package(FFTW3F REQUIRED)
685 include_directories(${FFTW3F_INCLUDE_DIR})
686 set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
687 set(PKG_FFT "fftw3f")
690 if(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
691 MESSAGE(FATAL_ERROR "Cannot find fftw3 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
692 endif(NOT FFTW3_FOUND AND NOT FFTW3F_FOUND)
696 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTW2")
697 # MESSAGE(STATUS "Using external FFT library - fftw2")
699 find_package(FFTW2 REQUIRED)
701 find_package(FFTW2F REQUIRED)
705 MESSAGE(FATAL_ERROR "Cannot find fftw2 (with correct precision). Fix it, choose another FFT library, or use the Gromacs built-in fftpack (slower)!")
706 endif(NOT FFTW2_FOUND)
707 include_directories(${FFTW2_INCLUDE_DIR})
708 set(FFT_LIBRARIES ${FFTW2_LIBRARIES})
709 set(PKG_FFT_LIBS ${FFTW2_LIBRARIES})
711 if("${FFTW2_LIBRARIES}" MATCHES "dfftw")
712 set(FFTW2_NAME_DFFTW 1)
713 elseif("${FFTW2_LIBRARIES}" MATCHES "sfftw")
714 set(FFTW2_NAME_SFFTW 1)
715 else("${FFTW2_LIBRARIES}" MATCHES "dfftw")
716 set(FFTW2_NAME_FFTW 1)
717 endif("${FFTW2_LIBRARIES}" MATCHES "dfftw")
720 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
721 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
722 find_package(MKL REQUIRED)
723 include_directories(${MKL_INCLUDE_DIR})
724 set(FFT_LIBRARIES ${MKL_LIBRARIES})
725 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
730 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
731 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
732 # set(GMX_FFT_ACML 1)
733 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
734 MESSAGE(STATUS "Using internal FFT library - fftpack")
735 set(GMX_FFT_FFTPACK 1)
736 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
737 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, fftw2, mkl, acml, fftpack")
738 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
740 # MKL has BLAS/LAPACK routines
741 if(HAVE_MKL OR ACCELERATE_FRAMEWORK)
742 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
743 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
744 else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
745 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
746 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
747 if(GMX_EXTERNAL_BLAS)
748 #FindBLAS needs Fortran
749 enable_language(Fortran)
751 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
753 find_package(BLAS REQUIRED)
754 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
756 endif(GMX_EXTERNAL_BLAS)
757 if(GMX_EXTERNAL_LAPACK)
758 #FindLAPACK needs Fortran
759 enable_language(Fortran)
761 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
762 else(GMX_LAPACK_USER)
763 find_package(LAPACK REQUIRED)
764 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
765 endif(GMX_LAPACK_USER)
766 endif(GMX_EXTERNAL_LAPACK)
767 endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
768 mark_as_advanced(GMX_EXTERNAL_LAPACK)
769 mark_as_advanced(GMX_EXTERNAL_BLAS)
771 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
772 set(GMX_VMD_PLUGIN_PATH)
773 mark_as_advanced(GMX_VMD_PLUGIN_PATH)
776 if(CYGWIN OR NOT WIN32)
777 # Native Windows does not have, nor need dlopen
778 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
779 include(gmxTestdlopen)
780 gmx_test_dlopen(HAVE_DLOPEN)
785 # Test for unsuitable versions of VMD
787 if(VMD_FOUND AND NOT GMX_VMD_PLUGIN_PATH)
788 message(STATUS "Checking for suitable VMD version")
789 exec_program(${VMD_EXECUTABLE}
791 OUTPUT_VARIABLE VMD_HELP
792 RETURN_VALUE VMD_EXEC_RETURN)
794 if(VMD_EXEC_RETURN EQUAL 0)
795 # This is the accepted idiom for subexpression matching, unfortunately
796 string(REGEX REPLACE ".*VMD for .*, version ([0-9]+\\.[0-9]*\\.?[0-9]*).*" "\\1" VMD_VERSION ${VMD_HELP})
797 string(REGEX REPLACE ".*VMD for (.*), version .*" "\\1" VMD_ARCH ${VMD_HELP})
799 if(VMD_VERSION VERSION_LESS "1.8")
800 MESSAGE(WARNING "Found VMD version ${VMD_VERSION}, but GROMACS needs at least 1.8")
801 unset(VMD_EXECUTABLE)
804 message(STATUS "VMD version ${VMD_VERSION} is suitable")
805 if(DEFINED ENV{VMDDIR})
806 # This permits GROMACS to avoid hard-coding a fall-back
807 # path that it can tell right now would be useless.
808 set(GMX_VMD_PLUGIN_PATH "$ENV{VMDDIR}/plugins/${VMD_ARCH}/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
810 set(GMX_VMD_PLUGIN_PATH "/usr/local/lib/vmd/plugins/*/molfile" CACHE PATH "Path to VMD plugins for molfile I/O")
821 # so, should we use plug-ins?
822 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
824 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).")
825 endif(NOT VMD_QUIETLY)
826 set(GMX_USE_PLUGINS ON)
827 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
828 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
832 endif(GMX_LOAD_PLUGINS)
833 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
835 # Math and thread libraries must often come after all others when linking...
837 list(APPEND GMX_EXTRA_LIBRARIES m)
841 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
842 "Path to swindirect.h")
843 include_directories(${COREWRAP_INCLUDE_DIR})
846 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
847 # these are set after everything else
848 if (NOT DEFINED GROMACS_C_FLAGS_SET)
849 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
851 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
852 "Flags used by the compiler during all build types" FORCE)
853 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
854 "Flags used by the compiler during all build types" FORCE)
855 set(CMAKE_EXE_LINKER_FLAGS
856 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
857 CACHE STRING "Linker flags" FORCE)
858 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
860 ########################################################################
861 # Specify install locations and which subdirectories to process #
862 ########################################################################
863 if ( DEFINED GMXLIB )
864 set(LIB_INSTALL_DIR "${CMAKE_INSTALL_PREFIX}/${GMXLIB}")
866 set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib)
868 set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
869 set(DATA_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/gromacs)
870 set(MAN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/share/man)
871 set(INCL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/include)
873 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
875 ##################################################################
876 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
877 ##################################################################
878 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
879 set(CMAKE_SKIP_BUILD_RPATH FALSE)
880 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
881 set(CMAKE_INSTALL_RPATH "${LIB_INSTALL_DIR}")
882 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
885 add_subdirectory(share)
886 add_subdirectory(include)
887 add_subdirectory(man)
888 add_subdirectory(src)
889 add_subdirectory(scripts)
891 #######################
893 #######################
895 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
896 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
898 ###########################
899 ADD_CUSTOM_TARGET(uninstall
900 "${CMAKE_COMMAND}" -P
901 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
902 ###########################
905 ########################################################################
907 ########################################################################
910 mark_as_advanced(BUILD_TESTING)
913 add_subdirectory(tests)