# machine with no git.
#
# NOTE: when releasing the "-dev" suffix needs to be stripped off!
-set(PROJECT_VERSION "4.6.4-dev")
+set(PROJECT_VERSION "4.6.8-dev")
# The version number of the regressiontest tarball against which this
# git branch can be tested. Normally, this will be the version of the
# last patch release. Comment the next line out for branches leading
# to a major/minor release.
-set(REGRESSIONTEST_VERSION "4.6.2")
+set(REGRESSIONTEST_VERSION "4.6.7")
set(CUSTOM_VERSION_STRING ""
CACHE STRING "Custom version string (if empty, use hard-coded default)")
mark_as_advanced(CUSTOM_VERSION_STRING)
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)
- 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)
+if(NOT DEFINED GMX_CPU_ACCELERATION AND NOT CMAKE_CROSSCOMPILING)
+ include(gmxDetectAcceleration)
+ gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
+endif()
+# Detect the architecture the compiler is targetting, detect
+# acceleration possibilities on that hardware, suggest an acceleration
+# to use if none is specified, and populate the cache option for CPU
+# accleration.
+include(gmxDetectTargetArchitecture)
+gmx_detect_target_architecture()
+include(gmxDetectAcceleration)
+gmx_detect_acceleration(GMX_SUGGESTED_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, IBM_QPX, Sparc64_HPC_ACE")
set(GMX_USE_CLANG_FMA_BUG_WORKAROUND TRUE)
endif()
+# GMX_CPU_ACCELERATION will not be set automatically until the second
+# pass (which is not strictly guaranteed to occur), so putting this
+# check here among logically-related tests is inefficient, but the
+# potential loss is likely zero.
+if(GMX_CPU_ACCELERATION STREQUAL "AVX_256"
+ AND CMAKE_COMPILER_IS_GNUCC
+ AND (C_COMPILER_VERSION VERSION_EQUAL "4.6.1"
+ OR CXX_COMPILER_VERSION VERSION_EQUAL "4.6.1"))
+ message(FATAL_ERROR "gcc 4.6.1 has buggy support for AVX, and GROMACS mdrun will not work. If you want simulation performance, use a more recent compiler. Otherwise, use GMX_CPU_ACCELERATION=SSE4.1")
+ # See http://gcc.gnu.org/bugzilla/show_bug.cgi?id=49002
+endif()
+
if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
endif()
test_big_endian(GMX_INTEGER_BIG_ENDIAN)
-if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD")
+if(APPLE OR CYGWIN OR ${CMAKE_SYSTEM_NAME} MATCHES "Linux|.*BSD|GNU")
# Maybe Solaris should be here? Patch this if you know!
SET(SHARED_LIBS_DEFAULT ON)
elseif(WIN32 OR ${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
include(gmxSetBuildInformation)
gmx_set_build_information()
-if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
+# Turn on RDTSCP if:
+# - the build system's CPU supports it
+# - the acceleration is set to AVX as all AVX-capable CPUs support AVX (which
+# at this point means that the user set it).
+# Note: it's better to not use the later set value of GMX_CPU_ACCELERATION because
+# it reflects the system's capability of both compiling and running AVX code.
+# TODO: After merge with 5.0 one could implement a cache variable dependency
+# such that GMX_USE_RDTSCP can change if GMX_CPU_ACCELERATION is changed to AVX
+# after the first cmake pass.
+if (BUILD_CPU_FEATURES MATCHES "rdtscp" OR GMX_CPU_ACCELERATION MATCHES "AVX")
+ set(GMX_USE_RDTSCP_DEFAULT_VALUE ON)
+else()
+ set(GMX_USE_RDTSCP_DEFAULT_VALUE OFF)
+endif()
+option(GMX_USE_RDTSCP "Use RDTSCP for better CPU-based timers (available on recent x86 CPUs; might need to be off when compiling for heterogeneous environments)" ${GMX_USE_RDTSCP_DEFAULT_VALUE})
+mark_as_advanced(GMX_USE_RDTSCP)
+if(GMX_USE_RDTSCP)
# The timestep counter headers do not include config.h
add_definitions(-DHAVE_RDTSCP)
-endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
+endif()
include(gmxTestFloatFormat)
gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
# The user should not be able to set this orthogonally to the acceleration
set(GMX_X86_SSE2 1)
if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
+ message(STATUS "Enabling SSE2 Gromacs acceleration")
endif()
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
set(GMX_X86_SSE4_1 1)
set(GMX_X86_SSE2 1)
if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
+ message(STATUS "Enabling SSE4.1 Gromacs acceleration")
endif()
if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND C_COMPILER_VERSION VERSION_EQUAL "11.1")
set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
set(GMX_X86_AVX_128_FMA 1)
if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
+ message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
endif()
# We don't have the full compiler version string yet (BUILD_C_COMPILER),
set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
set(GMX_X86_AVX_256 1)
if (NOT ACCELERATION_QUIETLY)
- message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
+ message(STATUS "Enabling 256-bit AVX Gromacs acceleration")
endif()
endif()
gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
elseif(${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_SOURCE_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()
+ try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
+ "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c")
if (TEST_QPX)
- message(WARNING "IBM QPX acceleration was selected and could be compiled, but the accelerated kernels are not yet available.")
+ message(WARNING "IBM QPX acceleration was selected. This will work, but SIMD-accelerated kernels are only available for the Verlet cut-off scheme. The plain C kernels that are used for the group cut-off scheme kernels will be slow, so please consider using the Verlet cut-off scheme.")
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.")
+ message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics. If you are compiling for BlueGene/Q with the XL compilers, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-XL-C' to set up the tool chain.")
endif()
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
if(HAVE_LIBM)
list(APPEND GMX_EXTRA_LIBRARIES m)
endif(HAVE_LIBM)
+if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
+ check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
+ if(HAVE_MASS_SIMD)
+ list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
+ else()
+ message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
+ endif()
+endif()
+
+
+option(GMX_NACL "Configure for Native Client builds" OFF)
+if (GMX_NACL)
+ list(APPEND GMX_EXTRA_LIBRARIES nosys)
+ set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
+ set(GMX_NO_NICE 1)
+ set(GMX_NO_RENAME 1)
+endif()
+mark_as_advanced(GMX_NACL)
if(GMX_FAHCORE)
set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
endif(GMX_DEFAULT_SUFFIX)
set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
-##################################################################
-# Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
-##################################################################
-if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
+################################################################
+# Shared library settings
+################################################################
+if((NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin") OR ((CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) AND (NOT CMAKE_VERSION VERSION_LESS 2.8.12)))
set(CMAKE_SKIP_BUILD_RPATH FALSE)
set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
- set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
+ if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
+ set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
+ else()
+ set(CMAKE_INSTALL_RPATH "@executable_path/../${GMXLIB}")
+ endif()
set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
+ set(CMAKE_MACOSX_RPATH 1)
+else()
+ # We are on Darwin/OSX, and cmake cannot handle proper RPATHs
+ set(CMAKE_INSTALL_NAME_DIR "${LIB_INSTALL_DIR}")
endif()
#COPYING file: Only necessary for binary distributions.
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff