# Keep CMake suitably quiet on Cygwin
set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
-# override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
-if(APPLE)
- set(CMAKE_C_COMPILER_INIT "cc")
-endif(APPLE)
+# CMake modules/macros are in a subdirectory to keep this file cleaner
+# This needs to be set before project() in order to pick up toolchain files
+list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
project(Gromacs)
include(Dart)
# provide backward compatibility of software written against the Gromacs API.
set(API_VERSION ${NUM_VERSION})
-# Cmake modules/macros are in a subdirectory to keep this file cleaner
-set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
-
if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
endif()
endif()
########################################################################
-set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
-# Fix stupid flags on Windows
-########################################################################
-SET(SHARED_LIBS_DEFAULT ON)
-IF( WIN32 AND NOT CYGWIN)
- option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
- mark_as_advanced(GMX_PREFER_STATIC_LIBS)
- SET(SHARED_LIBS_DEFAULT OFF) #is currently not working on Windows
- # This makes windows.h not declare min/max as macros that would break
- # C++ code using std::min/std::max.
- add_definitions(-DNOMINMAX)
-
- IF (GMX_PREFER_STATIC_LIBS)
- #Only setting Debug and Release flags. Others configurations current not used.
- STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
- SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
- STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
- SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
- STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
- SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
- STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
- SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
- ENDIF()
-
- #Workaround for cmake bug 13174. Replace deprecated options.
- IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
- STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
- SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
- ENDIF()
- IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
- STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
- STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
- SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
-
- STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
- SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
- ENDIF()
-ENDIF()
-
+option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
+mark_as_advanced(GMX_COOL_QUOTES)
-########################################################################
+set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
# User input options #
########################################################################
option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
mark_as_advanced(GMX_SOFTWARE_INVSQRT)
-option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
-mark_as_advanced(GMX_POWERPC_INVSQRT)
option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
mark_as_advanced(GMX_FAHCORE)
include(gmxDetectAcceleration)
if(NOT DEFINED GMX_CPU_ACCELERATION)
if(CMAKE_CROSSCOMPILING)
- set(GMX_SUGGESTED_CPU_ACCELERATION "None")
+ if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
+ set(GMX_SUGGESTED_CPU_ACCELERATION "IBM_QPX")
+ else()
+ set(GMX_SUGGESTED_CPU_ACCELERATION "None")
+ endif()
else(CMAKE_CROSSCOMPILING)
gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
endif(CMAKE_CROSSCOMPILING)
endif(NOT DEFINED GMX_CPU_ACCELERATION)
set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
- CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
+ CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
set(GMX_FFT_LIBRARY "fftw3"
CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
+option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
+mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
+
######################################################################
# Compiler tests
# These need to be done early (before further tests).
include(CheckCCompilerFlag)
include(CheckCXXCompilerFlag)
+# First exclude compilers known to not work with OpenMP although claim to support it:
+# gcc 4.2.1 and gcc-llvm 4.2.1 (also claims to be 4.2.1) on Mac OS X
+# This fixes redmine 900 and needs to run before OpenMP flags are set below.
+message("CMAKE_COMPILER_IS_GNUCC: ${CMAKE_COMPILER_IS_GNUCC}")
+if (CMAKE_SYSTEM_NAME STREQUAL "Darwin" AND
+ CMAKE_COMPILER_IS_GNUCC AND C_COMPILER_VERSION VERSION_LESS 4.3)
+ message(STATUS "OpenMP multithreading not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled")
+ set(GMX_OPENMP OFF CACHE BOOL
+ "OpenMP multithreading not not supported with gcc/llvm-gcc 4.2 on Mac OS X, disabled!" FORCE)
+endif()
+
# OpenMP check must come before other CFLAGS!
if(GMX_OPENMP)
find_package(OpenMP)
if(GMX_SOFTWARE_INVSQRT)
set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
endif(GMX_SOFTWARE_INVSQRT)
-if(GMX_POWERPC_INVSQRT)
- set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
-endif(GMX_POWERPC_INVSQRT)
-
-########################################################################
-#Process MPI settings
-########################################################################
-include(gmxManageMPI)
#######################################################################
# Check for options incompatible with OpenMM build #
test_big_endian(GMX_INTEGER_BIG_ENDIAN)
+if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
+ # Maybe Solaris should be here? Patch this if you know!
+ SET(SHARED_LIBS_DEFAULT ON)
+elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
+ # Support for shared libs on native Windows is a bit new. Its
+ # default might change later if/when we sort things out. Also,
+ # Cray should go here. What variable value can detect it?
+ SET(SHARED_LIBS_DEFAULT OFF)
+else()
+ message(STATUS "Defaulting to building static libraries")
+ SET(SHARED_LIBS_DEFAULT OFF)
+endif()
+
+# Management of GROMACS options for specific toolchains should go
+# here. Because the initial settings for some of the main options have
+# already happened, but things like library detection and MPI compiler
+# feature detection have not, the docstrings for any over-rides of
+# GROMACS defaults or user settings will make sense. Also, any
+# toolchain-related reasons for choosing whether to detect various
+# things can be sorted out now, before the detection takes place.
+if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
+ include(gmxManageBlueGene)
+endif()
+
+if(UNIX AND GMX_PREFER_STATIC_LIBS AND SHARED_LIBS_DEFAULT)
+ if(BUILD_SHARED_LIBS)
+ # Warn the user about the combination. But don't overwrite the request.
+ message(WARNING "Searching for static libraries requested, and building shared Gromacs libraries requested. This might cause problems linking later.")
+ elseif(NOT DEFINED BUILD_SHARED_LIBS)
+ # Change default to OFF. Don't warn if it's already off.
+ message(WARNING "Searching for static libraries requested, so the GROMACS libraries will also be built statically (BUILD_SHARED_LIBS=OFF)")
+ set(SHARED_LIBS_DEFAULT OFF)
+ endif()
+endif()
+
+# By now, all tool chains should have spoken up if they care about
+# the setting of SHARED_LIBS_DEFAULT.
+option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic e.g. with MPI, or on some HPC systems)" ${SHARED_LIBS_DEFAULT})
+########################################################################
+#Process MPI settings
+########################################################################
+include(gmxManageMPI)
########################################################################
# Find external packages #
########################################################################
-if(UNIX)
- if(GMX_PREFER_STATIC_LIBS)
- # On Linux .a is the static library suffix, on Mac OS X .lib can also
- # be used, so we'll add both to the preference list.
- SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
- if(SHARED_LIBS_DEFAULT)
- if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
- message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
- elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
- message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
- set(SHARED_LIBS_DEFAULT OFF)
- endif()
- endif()
- endif()
+if(UNIX AND GMX_PREFER_STATIC_LIBS)
+ # On Linux .a is the static library suffix, on Mac OS X .lib can also
+ # be used, so we'll add both to the preference list.
+ SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
endif()
-option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
+
+IF( WIN32 AND NOT CYGWIN)
+ # This makes windows.h not declare min/max as macros that would break
+ # C++ code using std::min/std::max.
+ add_definitions(-DNOMINMAX)
+
+ if (NOT BUILD_SHARED_LIBS)
+ option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
+ if(NOT GMX_PREFER_STATIC_LIBS)
+ message(WARNING "Shared system libraries requested, and static Gromacs libraries requested.")
+ endif()
+ else()
+ message(FATAL_ERROR "BUILD_SHARED_LIBS not yet working for Windows in the master branch")
+ option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" OFF)
+ if(GMX_PREFER_STATIC_LIBS)
+ #this combination segfaults (illigal passing of file handles)
+ message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
+ endif()
+ add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
+ set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
+ endif()
+ mark_as_advanced(GMX_PREFER_STATIC_LIBS)
+
+ IF (GMX_PREFER_STATIC_LIBS)
+ #Only setting Debug and Release flags. Others configurations are current not used.
+ STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
+ STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
+ if(CMAKE_CXX_COMPILER_LOADED)
+ STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
+ STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
+ endif()
+ ENDIF()
+ IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
+ if(BUILD_SHARED_LIBS) #not sure why incremental building with shared libs doesn't work
+ STRING(REPLACE "/INCREMENTAL:YES" "" CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS})
+ endif()
+ ENDIF()
+ENDIF()
option(GMX_XML "Use libxml2 to parse xml files" ON)
if (GMX_XML)
gmx_test__finite(HAVE__FINITE)
include(gmxTestCXX11)
-gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
-set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
+gmx_test_cxx11(GMX_CXX11 GMX_CXX11_FLAGS)
if(CXX11_FLAG AND GMX_GPU)
#FIXME: add proper solution for progate all but cxx11 flag
set(CUDA_PROPAGATE_HOST_FLAGS no)
set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
endif(NOT GMX_SYSTEM_XDR)
+# include avx test source, used if the AVX flags are set below
+include(gmxTestAVXMaskload)
+
# Process nonbonded accelerated kernels settings
string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
# nothing to do
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
- GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
+ GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
+ GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
+ GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
+ GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
# We dont warn for lacking SSE2 flag support, since that is probably standard today.
# Only test the include after we have tried to add the correct flag for SSE2 support
- check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
+ check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
if(NOT HAVE_EMMINTRIN_H)
message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
- GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
+ GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
+ GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
- message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
# Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
- # intrinsics when SSE2 support is enabled, so we try that instead.
+ # intrinsics when SSE2 support is enabled, so we try that instead first.
if (GMX_NATIVE_WINDOWS)
- GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
+ GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
+ message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
+ else()
+ message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
endif()
endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
+ GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
# Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
# intrinsics when SSE2 support is enabled, so we try that instead.
if (GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
+ GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
endif()
endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
# This must come after we have added the -msse4.1 flag on some platforms.
- check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
+ check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
if(NOT HAVE_SMMINTRIN_H)
message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
# Set the AVX compiler flag for both these choices!
- GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
+ GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
+ GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
- GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
+ GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
- GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
+ GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
# Set the FMA4 flags (MSVC doesn't require any)
if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
- GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
+ if (${CMAKE_COMPILER_ID} MATCHES "Clang")
+ message(FATAL_ERROR "Clang up to at least version 3.2 produces incorrect code for AVX_128_FMA. Sorry, but you will have to select a different compiler or acceleration.")
+ endif()
+ GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
if (NOT GNU_FMA_CFLAG)
message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
endif(NOT GNU_FMA_CFLAG)
- GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
+ GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
# No big deal if we do not have xop, so no point yelling warnings about it.
if (CMAKE_CXX_COMPILER_LOADED)
- GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
+ GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
if (NOT GNU_FMA_CXXFLAG)
message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
endif (NOT GNU_FMA_CXXFLAG)
- GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
+ GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
# No big deal if we do not have xop, so no point yelling warnings about it.
endif()
endif()
# Only test the header after we have tried to add the flag for AVX support
- check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
+ check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
if(NOT HAVE_IMMINTRIN_H)
message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
"${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
- COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
+ COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
if(NOT TEST_AVX)
message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
endif()
endif()
# GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
- check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
- check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
+ check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
+ check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
# The user should not be able to set this orthogonally to the acceleration
set(GMX_X86_SSE4_1 1)
endif()
endif()
-elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
-# GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
- if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Configuring for BlueGene")
+ # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
+ # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
+ gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
+
+else(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
+ # Used on BlueGene/Q
+ if (CMAKE_C_COMPILER_ID MATCHES "XL")
+ GMX_TEST_CFLAG(XLC_BLUEGENEQ_CFLAG "-qarch=qp -qtune=qp" ACCELERATION_C_FLAGS)
+ try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
+ "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c"
+ COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
+ if(NOT TEST_QPX)
+ message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
+ endif()
+ endif()
+ if (CMAKE_CXX_COMPILER_ID MATCHES "XL" AND CMAKE_CXX_COMPILER_LOADED)
+ GMX_TEST_CXXFLAG(XLC_BLUEGENEQ_CXXFLAG "-qarch=qp -qtune=qp" ACCELERATION_CXX_FLAGS)
+ try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
+ "cmake/TestQPX.c"
+ COMPILE_DEFINITIONS "${ACCELERATION_CXX_FLAGS")
+ if(NOT TEST_QPX)
+ message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics.")
+ endif()
endif()
- set(GMX_BLUEGENE 1)
- if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
- set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
- set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
- endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
- set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
- set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
- set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
- set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
- set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
-# Access to /etc/passwd is not available on the back end of BlueGene,
-# despite being detected by CMake. This can cause linker warnings
-# about harmless things in src/gmxlib/string2.h.
- set(HAVE_PWD_H OFF)
-# The automatic testing for endianness does not work for the BlueGene cross-compiler
- set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
- set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
-elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
- set(GMX_POWER6 1)
- set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
- set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
+
+ if (TEST_QPX)
+ message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
+ set(GMX_CPU_ACCELERATION_IBM_QPX 1)
+ else()
+ message(FATAL_ERROR "Cannot compile IBM QPX intrinsics without the XL compiler. If you are compiling for BlueGene/Q, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C' to set up the tool chain.")
+ endif()
+
else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
- MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene")
+ MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX")
endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
"Path to swindirect.h")
include_directories(${COREWRAP_INCLUDE_DIR})
+ set_property(CACHE GMX_COOL_QUOTES VALUE OFF)
endif(GMX_FAHCORE)
# # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
# these are set after everything else
-if (NOT DEFINED GROMACS_C_FLAGS_SET)
- set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
- FORCE)
- set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
- "Flags used by the compiler during all build types" FORCE)
- set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
- "Flags used by the compiler during all build types" FORCE)
- set(CMAKE_EXE_LINKER_FLAGS
- "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
- CACHE STRING "Linker flags for creating executables" FORCE)
- set(CMAKE_SHARED_LINKER_FLAGS
- "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
- CACHE STRING "Linker flags for creating shared libraries" FORCE)
-endif (NOT DEFINED GROMACS_C_FLAGS_SET)
+if (NOT GMX_SKIP_DEFAULT_CFLAGS)
+ set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${CMAKE_C_FLAGS}")
+ set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${CMAKE_CXX_FLAGS}")
+ set(CMAKE_EXE_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
+ set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
+else()
+ message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
+ message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${GMXC_CFLAGS}")
+ message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
+ message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
+ message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${GMX_CXX11_FLAGS} ${GMXC_CXXFLAGS}")
+ message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
+ message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
+ message("CMAKE_EXE_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
+ message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
+endif()
if(NOT GMX_OPENMP)
#Unset all OpenMP flags in case OpenMP was disabled either by the user
set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
endif()
+set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
######################################
# Output compiler and CFLAGS used
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff