option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (rerun cmake after changing to see relevant options)" OFF)
include(gmxDetectAcceleration)
-if(NOT DEFINED GMX_ACCELERATION)
+if(NOT DEFINED GMX_CPU_ACCELERATION)
if(CMAKE_CROSSCOMPILING)
- set(GMX_SUGGESTED_ACCELERATION "None")
+ set(GMX_SUGGESTED_CPU_ACCELERATION "None")
else(CMAKE_CROSSCOMPILING)
- gmx_detect_acceleration(GMX_SUGGESTED_ACCELERATION)
+ gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
endif(CMAKE_CROSSCOMPILING)
-endif(NOT DEFINED GMX_ACCELERATION)
+endif(NOT DEFINED GMX_CPU_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_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
+ CACHE STRING "Accelerated CPU 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]")
set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
"The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
endif(GMX_SOFTWARE_INVSQRT)
- string(TOUPPER ${GMX_ACCELERATION} GMX_ACCELERATION)
- if(NOT GMX_ACCELERATION STREQUAL "NONE")
- message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
- set(GMX_ACCELERATION "none" CACHE STRING
- "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
+ string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
+ if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
+ message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
+ set(GMX_CPU_ACCELERATION "None" CACHE STRING
+ "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
endif()
if(GMX_FAHCORE)
message(FATAL_ERROR "The OpenMM build does not support FAH build!")
message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
endif()
# mark as advanced the unused variables
- mark_as_advanced(FORCE GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
+ mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
else(GMX_OPENMM)
- mark_as_advanced(CLEAR GMX_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
+ mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
endif(GMX_OPENMM)
endif(NOT GMX_SYSTEM_XDR)
# Process nonbonded accelerated kernels settings
-string(TOUPPER ${GMX_ACCELERATION} ${GMX_ACCELERATION})
-if(${GMX_ACCELERATION} STREQUAL "NONE")
+string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
+if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
# nothing to do
-elseif(${GMX_ACCELERATION} STREQUAL "SSE2")
+elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
if(NOT GNU_SSE2_CFLAG)
message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
endif(NOT HAVE_EMMINTRIN_H)
+ set(GMX_CPU_ACCELERATION_X86_SSE2 1)
# 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.")
endif()
-elseif(${GMX_ACCELERATION} STREQUAL "SSE4.1")
+elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
if (NOT GNU_SSE4_CFLAG)
message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
endif(NOT HAVE_SMMINTRIN_H)
+ set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
# 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.")
endif()
-elseif(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_ACCELERATION} STREQUAL "AVX_256")
+elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
# Set the AVX compiler flag for both these choices!
endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
# Set the FMA4 flags (MSVC doesn't require any)
- if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
+ if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
if (NOT GNU_FMA_CFLAG)
message(WARNING "No C FMA4 flag found. Consider a newer compiler, or disable AVX_128_FMA for much lower performance.")
message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
endif(NOT HAVE_IMMINTRIN_H)
+ if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
+ try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
+ "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
+ COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
+ 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 ${GROMACS_C_FLAGS})
set(GMX_X86_SSE2 1)
# But just enable one of the choices internally...
- if(${GMX_ACCELERATION} STREQUAL "AVX_128_FMA")
+ if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
+ set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
set(GMX_X86_AVX_128_FMA 1)
if (NOT ACCELERATION_QUIETLY)
message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
endif()
else()
# If we are not doing AVX_128, it must be AVX_256...
+ set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
set(GMX_X86_AVX_256 1)
if (NOT ACCELERATION_QUIETLY)
message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
endif()
endif()
-elseif(${GMX_ACCELERATION} STREQUAL "FORTRAN")
+elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
# Fortran is temporarily disabled while we push in nbNxN kernels.
# We need to fake it a bit here to avoid jenkins build errors!
# add_definitions(-DGMX_FORTRAN)
-elseif(${GMX_ACCELERATION} STREQUAL "BLUEGENE")
-# GMX_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
+elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
+# GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
if (NOT ACCELERATION_QUIETLY)
message(STATUS "Configuring for BlueGene")
endif()
# The automatic testing for endianness does not work for the BlueGene cross-compiler
set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
-elseif(${GMX_ACCELERATION} STREQUAL "POWER6")
+elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
set(GMX_POWER6 1)
set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
-else(${GMX_ACCELERATION} STREQUAL "NONE")
- 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")
+else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
+ MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
+endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
if(GMX_FORTRAN OR GMX_POWER6)
set(GMX_FFT_FFTW3 1)
- if (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
+ if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
- endif (NOT ${GMX_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
+ endif (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
# MESSAGE(STATUS "Using external FFT library - Intel MKL")
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff