-cmake_minimum_required(VERSION 2.6)
+cmake_minimum_required(VERSION 2.8)
project(Gromacs)
include(Dart)
# machine with no git.
#
# NOTE: when releasing the "-dev" suffix needs to be stripped off!
-set(PROJECT_VERSION "4.5.4-dev")
+set(PROJECT_VERSION "4.6-dev")
set(CUSTOM_VERSION_STRING ""
CACHE STRING "Custom version string (if empty, use hard-coded default)")
mark_as_advanced(CUSTOM_VERSION_STRING)
set(SOVERSION 6)
# It is a bit irritating, but this has to be set separately for now!
SET(CPACK_PACKAGE_VERSION_MAJOR "4")
-SET(CPACK_PACKAGE_VERSION_MINOR "5")
-SET(CPACK_PACKAGE_VERSION_PATCH "4")
+SET(CPACK_PACKAGE_VERSION_MINOR "6")
+#SET(CPACK_PACKAGE_VERSION_PATCH "0")
# Cmake modules/macros are in a subdirectory to keep this file cleaner
########################################################################
include(CheckCSourceCompiles) # for gmxTestMPI_IN_PLACE
if(GMX_MPI)
- MESSAGE(WARNING "
- There are known problems with some MPI implementations:
- OpenMPI version < 1.4.1
- MVAPICH2 version <= 1.4.1 *")
if(GMX_THREADS)
#message(FATAL_ERROR "Thread-based parallelization conflicts with MPI.")
set(GMX_THREADS OFF CACHE BOOL
"Thread-based parallelization conflicts with MPI." FORCE)
endif(GMX_THREADS)
- find_package(MPI)
+
+ # Work-around for Cray MPI
+ TRY_COMPILE(MPI_FOUND ${CMAKE_BINARY_DIR}
+ "${CMAKE_SOURCE_DIR}/cmake/TestMPI.c"
+ COMPILE_DEFINITIONS )
+ if(NOT MPI_FOUND)
+ # search for normal MPI installations
+ find_package(MPI)
+ endif(NOT MPI_FOUND)
+
if(MPI_FOUND)
set(GROMACS_C_FLAGS ${GROMACS_FLAGS} ${MPI_COMPILE_FLAGS})
set(GROMACS_LINKER_FLAGS ${GROMACS_LINKER_FLAGS} ${MPI_LINK_FLAGS})
include_directories(${MPI_INCLUDE_PATH})
list(APPEND GMX_EXTRA_LIBRARIES ${MPI_LIBRARIES})
- add_definitions( -DMPI ) #for FAHCORE
+ if(GMX_FAHCORE)
+ add_definitions( -DMPI ) #for FAHCORE
+ endif(GMX_FAHCORE)
include(gmxTestMPI_IN_PLACE)
if (GMX_MPI_IN_PLACE)
gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
endif (GMX_MPI_IN_PLACE)
+
+ # test for unsuitable versions of OpenMPI
+ exec_program(${MPIEXEC}
+ ARGS --version
+ OUTPUT_VARIABLE MPI_TYPE
+ RETURN_VALUE MPI_EXEC_RETURN)
+ if(MPI_EXEC_RETURN EQUAL 0)
+ if(MPI_TYPE MATCHES "Open MPI|OpenRTE")
+ string(REGEX MATCH "[0-9]+\\.[0-9]*\\.?[0-9]*" MPI_VERSION ${MPI_TYPE})
+ if(MPI_VERSION VERSION_LESS "1.4.1")
+ MESSAGE(WARNING "
+ There are known problems with OpenMPI version < 1.4.1.
+ Please consider updating your OpenMPI.")
+ endif(MPI_VERSION VERSION_LESS "1.4.1")
+ unset(MPI_VERSION)
+ else(MPI_TYPE MATCHES "Open MPI|OpenRTE")
+ # This is not OpenMPI, so give the old generic warning message
+ MESSAGE(WARNING "
+ There are known problems with some MPI implementations:
+ MVAPICH2 version <= 1.4.1
+ Please consider updating your MPI if applicable.")
+ endif(MPI_TYPE MATCHES "Open MPI|OpenRTE")
+ unset(MPI_TYPE)
+ endif(MPI_EXEC_RETURN EQUAL 0)
else(MPI_FOUND)
message(FATAL_ERROR "MPI support requested, but no MPI compiler found.")
endif(MPI_FOUND)
if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
if(USE_VERSION_H)
# We need at least git v1.5.1 be able to parse git's date output. If not
- # fund or the version is too small, we can't generate version information.
- find_package(Git 1.5.1)
- # this should at some point become VERSION_LESS
- if(NOT Git_FOUND OR Git_VERSION STRLESS "1.5.1")
- message("No compatible git version found, won't be able to generate proper development version information.")
- set(USE_VERSION_H OFF)
+ # found or the version is too small, we can't generate version information.
+ find_package(Git)
+
+ # Find out the git version
+ if(GIT_FOUND AND NOT GIT_VERSION)
+ execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
+ OUTPUT_VARIABLE _exec_out
+ OUTPUT_STRIP_TRAILING_WHITESPACE)
+ string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
+ set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
+ mark_as_advanced(GIT_VERSION)
+ endif()
+
+ if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.1")
+ message("No compatible git version found, won't be able to generate proper development version information.")
+ set(USE_VERSION_H OFF)
endif()
endif()
else()
check_function_exists(fseeko HAVE_FSEEKO)
include(gmxTestSignal)
-gmx_test_retsigtype(RETSIGTYPE)
gmx_test_sigusr1(HAVE_SIGUSR1)
include(gmxTestInline)
# turn on SSE if supported with reasonable defaults.
if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
- if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)")
+ if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
set(GMX_THREADS OFF CACHE BOOL "Threads not compatible with BlueGene, disabled!" FORCE)
set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
- set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use MASSV for BLAS on BlueGene" FORCE)
- set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use MASSV for LAPACK on BlueGene" FORCE)
- list(APPEND GMX_EXTRA_LIBRARIES massv)
elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
set(GMX_POWER6 1)
set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
if(prefix)
set(prefix "${prefix} ##")
endif(prefix)
+ if(suffix)
+ set(suffix "## ${suffix}")
+ if(extrasuffix)
+ set(extrasuffix "${suffix}${extrasuffix}")
+ endif(extrasuffix)
+ else(suffix)
+ if(extrasuffix)
+ # Don't know if this is needed, but it can't hurt
+ set(extrasuffix "## ${extrasuffix}")
+ endif(extrasuffix)
+ endif(suffix)
if(isupper)
- set(F77_FUNCDEF "${prefix} NAME ## ${suffix}")
- set(F77_FUNCDEF_ "${prefix} NAME ## ${suffix}${extrasuffix}")
+ set(F77_FUNCDEF "${prefix} NAME ${suffix}")
+ set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
else(isupper)
- set(F77_FUNCDEF "${prefix} name ## ${suffix}")
- set(F77_FUNCDEF_ "${prefix} name ## ${suffix}${extrasuffix}")
+ set(F77_FUNCDEF "${prefix} name ${suffix}")
+ set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
endif(isupper)
else(GMX_FORTRAN OR GMX_POWER6)
set(F77_FUNCDEF "name ## _")
set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
else(HAVE_MKL OR ACCELERATE_FRAMEWORK)
- set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external LAPACK instead of built-in")
+ set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in")
set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in")
if(GMX_EXTERNAL_BLAS)
#FindBLAS needs Fortran
enable_language(Fortran)
- find_package(BLAS REQUIRED)
- list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
+ if (GMX_BLAS_USER)
+ list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
+ else(GMX_BLAS_USER)
+ find_package(BLAS REQUIRED)
+ list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
+ endif(GMX_BLAS_USER)
endif(GMX_EXTERNAL_BLAS)
if(GMX_EXTERNAL_LAPACK)
#FindLAPACK needs Fortran
enable_language(Fortran)
- find_package(LAPACK REQUIRED)
- list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
+ if (GMX_LAPACK_USER)
+ list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
+ else(GMX_LAPACK_USER)
+ find_package(LAPACK REQUIRED)
+ list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
+ endif(GMX_LAPACK_USER)
endif(GMX_EXTERNAL_LAPACK)
endif(HAVE_MKL OR ACCELERATE_FRAMEWORK)
mark_as_advanced(GMX_EXTERNAL_LAPACK)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff