# 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)
+
project(Gromacs)
include(Dart)
mark_as_advanced(DART_ROOT)
option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
mark_as_advanced(GMX_FAHCORE)
option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
-set(GMX_ACCELERATION "auto"
- CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran")
+
+include(gmxDetectAcceleration)
+if(NOT DEFINED GMX_ACCELERATION)
+ if(CMAKE_CROSSCOMPILING)
+ set(GMX_SUGGESTED_ACCELERATION "None")
+ else(CMAKE_CROSSCOMPILING)
+ gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
+ endif(CMAKE_CROSSCOMPILING)
+endif(NOT DEFINED GMX_ACCELERATION)
+
+set(GMX_ACCELERATION "@GMX_SUGGESTED_ACCELERATION@"
+ CACHE STRING "Accelerated kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
set(GMX_FFT_LIBRARY "fftw3"
CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
mark_as_advanced(GMX_LOAD_PLUGINS)
-
-option(GMX_IA32_ASM "Add SSE assembly files for IA32" OFF)
-mark_as_advanced(GMX_IA32_ASM)
-option(GMX_X86_64_ASM "Add SSE assembly files for X86_64" OFF)
-mark_as_advanced(GMX_X86_64_ASM)
-
option(GMX_OPENMP "Enable OpenMP-based mutithreading. " ON)
option(USE_VERSION_H "Generate development version string/information" ON)
include(CheckCCompilerFlag)
include(CheckCXXCompilerFlag)
+# OpenMP check must come before other CFLAGS!
+if(GMX_OPENMP)
+ find_package(OpenMP)
+ if(OPENMP_FOUND)
+ set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
+ set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
+ add_definitions(-DGMX_OPENMP)
+ else(OPENMP_FOUND)
+ message(WARNING
+ "Compiler not supporting OpenMP. This might hurt your performance a lot, "
+ "in particular with GPUs. Try using a different compiler (Intel is good on x86) "
+ "if you can - for now we are proceeding by turning off OpenMP.")
+ set(GMX_OPENMP OFF CACHE STRING "Compiler does not support OpenMP." FORCE)
+ endif(OPENMP_FOUND)
+endif()
+
+
include(gmxCFlags)
gmx_c_flags()
-
########################################################################
# Set up binary and library suffixing
########################################################################
set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
endif(GMX_DOUBLE)
if (GMX_OPENMM)
- set (GMX_BINARY_SUFFIX "-gpu")
- set (GMX_LIBS_SUFFIX "_gpu")
+ set (GMX_BINARY_SUFFIX "-openmm")
+ set (GMX_LIBS_SUFFIX "_openmm")
endif(GMX_OPENMM)
mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
if (NOT SUFFIX_QUIETLY)
endif(GMX_OPENMM)
+
+
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################
find_package(OpenMM)
endif(GMX_OPENMM)
-if(GMX_OPENMP)
- find_package(OpenMP REQUIRED)
- set(GROMACS_C_FLAGS "${OpenMP_C_FLAGS} ${GROMACS_C_FLAGS}")
- set(GROMACS_CXX_FLAGS "${OpenMP_CXX_FLAGS} ${GROMACS_CXX_FLAGS}")
- add_definitions(-DGMX_OPENMP)
-endif()
if(APPLE)
find_library(ACCELERATE_FRAMEWORK Accelerate)
# Required for now to make old code compile
include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
-include(gmxCheckBuildUserTime)
-gmx_check_build_user_time(BUILD_TIME BUILD_USER BUILD_MACHINE)
+include(gmxTestInlineASM)
+gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
+
+include(gmxSetBuildInformation)
+gmx_set_build_information()
+if(BUILD_CPU_FEATURES MATCHES "rdtscp")
+ # The timestep counter headers do not include config.h
+ add_definitions(-DHAVE_RDTSCP)
+endif(BUILD_CPU_FEATURES MATCHES "rdtscp")
include(gmxTestFloatFormat)
gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
gmx_test_cxx11(GMX_CXX11 CXX11_FLAG)
set(GROMACS_CXX_FLAGS "${CXX11_FLAG} ${GROMACS_CXX_FLAGS}")
-# turn on SSE if supported with reasonable defaults.
-if (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
- if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(i.86|x86|x64|x86_64|AMD64|amd64)" OR CYGWIN)
-
- set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
-
- # Determine the assembler/compiler to use
- else()
- set(GMX_ACCELERATION "none" CACHE STRING "Accelerated kernels. Pick one of: auto, none, SSE, BlueGene, Power6, ia64, altivec, fortran" FORCE)
- endif()
-endif (${GMX_ACCELERATION} STREQUAL "auto" AND NOT GMX_OPENMM)
-
include(gmxTestXDR)
gmx_test_xdr(GMX_SYSTEM_XDR)
if(NOT GMX_SYSTEM_XDR)
# Process nonbonded accelerated kernels settings
string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
if(${GMX_ACCELERATION} STREQUAL "NONE")
- # nothing to do
-elseif(${GMX_ACCELERATION} STREQUAL "SSE")
-
- if (GMX_64_BIT)
- set(GMX_X86_64_ASM ON CACHE BOOL "Add SSE assembly files for x86_64" FORCE)
- else (GMX_64_BIT)
- set(GMX_IA32_ASM ON CACHE BOOL "Add SSE assembly files for i386" FORCE)
- endif (GMX_64_BIT)
-
- if( WIN32 AND NOT CYGWIN )
- option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" ON)
+ # nothing to do
+elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
+
+ GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
+ if(NOT GNU_SSE2_CFLAG)
+ GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
+ endif(NOT GNU_SSE2_CFLAG)
+
+ GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
+ if(NOT GNU_SSE2_CXXFLAG)
+ GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
+ endif(NOT GNU_SSE2_CXXFLAG)
+
+ # 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 ${GROMACS_C_FLAGS})
+
+ if(NOT HAVE_EMMINTRIN_H)
+ message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
+ endif(NOT HAVE_EMMINTRIN_H)
+
+ # The user should not be able to set this orthogonally to the acceleration
+ set(GMX_X86_SSE2 1)
+
+ message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
+
+elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
+
+ GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
+ if (NOT GNU_SSE4_CFLAG)
+ GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
+ endif(NOT GNU_SSE4_CFLAG)
+ if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
+ message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 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.
+ GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
+ 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)
+ GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
+ endif(NOT GNU_SSE4_CXXFLAG)
+ if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
+ message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or disable SSE4.1 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.
+ GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
+ 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 ${GROMACS_C_FLAGS})
+
+ if(NOT HAVE_SMMINTRIN_H)
+ message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
+ endif(NOT HAVE_SMMINTRIN_H)
+
+ # The user should not be able to set this orthogonally to the acceleration
+ set(GMX_X86_SSE4_1 1)
+ set(GMX_X86_SSE2 1)
+
+ message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
+
+elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
+
+ # Set the AVX compiler flag for both these choices!
+
+ GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
+ if (NOT GNU_AVX_CFLAG)
+ GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
+ endif (NOT GNU_AVX_CFLAG)
+ if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
+ message(WARNING "No C AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
+ endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
+
+ GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
+ if (NOT GNU_AVX_CXXFLAG)
+ GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
+ endif (NOT GNU_AVX_CXXFLAG)
+ if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
+ message(WARNING "No C++ AVX flag found. Consider a newer compiler, or disable AVX for much lower performance.")
+ endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
+
+ # 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})
+
+ if(NOT HAVE_IMMINTRIN_H)
+ message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
+ endif(NOT HAVE_IMMINTRIN_H)
+
+ # AMD says we should include x86intrin.h for FMA support, but MSVC seems to do fine without it, so don't require it.
+ check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
+
+ # The user should not be able to set this orthogonally to the acceleration
+ set(GMX_X86_SSE4_1 1)
+ set(GMX_X86_SSE2 1)
+
+ # But just enable one of the choices internally...
+ if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
+ set(GMX_X86_AVX_128_FMA 1)
+ message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
else()
- option(GMX_ASM_USEASM_NASM "Use Nasm for assembly instead of compiler (necessary on windows)" OFF)
- endif()
- mark_as_advanced(GMX_ASM_USEASM_NASM)
-
- if (NOT GMX_64_BIT)
- # for 32-bit compiles, we might need to turn on sse
- CHECK_C_COMPILER_FLAG("-msse2" XFLAGS_SSE)
- if (XFLAGS_SSE)
- set(GROMACS_C_FLAGS "-msse2 ${GROMACS_C_FLAGS}")
- endif (XFLAGS_SSE)
- CHECK_CXX_COMPILER_FLAG("-msse2" XXFLAGS_SSE)
- if (XXFLAGS_SSE)
- set(GROMACS_CXX_FLAGS "-msse2 ${GROMACS_CXX_FLAGS}")
- endif (XXFLAGS_SSE)
- endif (NOT GMX_64_BIT)
-
- if(GMX_IA32_ASM)
- if(GMX_DOUBLE)
- set(GMX_IA32_SSE2 1)
- else()
- set(GMX_IA32_SSE 1)
- endif()
- elseif(GMX_X86_64_ASM)
- if(GMX_DOUBLE)
- set(GMX_X86_64_SSE2 1)
- else()
- set(GMX_X86_64_SSE 1)
- endif()
+ # If we are not doing AVX_128, it must be AVX_256...
+ set(GMX_X86_AVX_256 1)
+ message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
endif()
elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
- set(GMX_FORTRAN 1)
- #these are switch on by default sometimes
- set(GMX_IA32_ASM 0)
- set(GMX_GMX_X86_64_ASM 0)
+
+# Fortran is temporarily disabled while we push in nbNxN kernels.
+# We need to fake it a bit here to avoid jenkins build errors!
+# add_definitions(-DGMX_FORTRAN)
+
elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
# GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
message(STATUS "Configuring for BlueGene")
set(GMX_POWER6 1)
set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
-elseif(${GMX_ACCELERATION} STREQUAL "IA64")
- set(GMX_IA64_ASM 1)
- set(DISABLE_WATERWATER_NLIST 1)
- set(DISABLE_WATER_NLIST 1)
-elseif(${GMX_ACCELERATION} STREQUAL "ALTIVEC")
- check_include_files(altivec.h HAVE_ALTIVEC_H)
- if(HAVE_ALTIVEC_H)
- set(GMX_PPC_ALTIVEC 1)
- endif(HAVE_ALTIVEC_H)
else(${GMX_ACCELERATION} STREQUAL "NONE")
- MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of auto, none, SSE, Fortran, BlueGene, Power6, ia64, altivec")
+ MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
endif(${GMX_ACCELERATION} STREQUAL "NONE")
if(GMX_FORTRAN OR GMX_POWER6)
CACHE STRING "Linker flags" FORCE)
endif (NOT DEFINED GROMACS_C_FLAGS_SET)
+######################################
+# Output compiler and CFLAGS used
+######################################
+execute_process(COMMAND ${CMAKE_C_COMPILER} --version RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
+#try executing just the compiler command if that failed...
+if(TMP_RESULT)
+ execute_process(COMMAND ${CMAKE_C_COMPILER} RESULT_VARIABLE TMP_RESULT OUTPUT_VARIABLE CC_VERSION ERROR_VARIABLE CC_VERSION)
+endif()
+string(LENGTH "${CC_VERSION}" len)
+if(len)
+ string(REGEX MATCH "[^\n]*" CC_VERSION "${CC_VERSION}")
+endif()
+
+set(BUILD_COMPILER "@CMAKE_C_COMPILER@ @CMAKE_C_COMPILER_ID@ @CC_VERSION@")
+set(BUILD_CFLAGS "@CMAKE_C_FLAGS@")
+if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+ set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_DEBUG@")
+elseif(CMAKE_BUILD_TYPE STREQUAL "Release")
+ set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELEASE@")
+elseif(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")
+ set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_MINSIZEREL@")
+elseif(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo")
+ set(BUILD_CFLAGS "@BUILD_CFLAGS@ @CMAKE_C_FLAGS_RELWITHDEBINFO@")
+endif()
+
+
########################################################################
# Specify install locations and which subdirectories to process #
########################################################################
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff