# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.
-cmake_minimum_required(VERSION 3.13)
+cmake_minimum_required(VERSION 3.16.3)
cmake_policy(SET CMP0074 NEW) # From CMake 3.12
cmake_policy(SET CMP0068 NEW) # From CMake-3.9
set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
-# Fujitsu only has SIMD in double precision, so this will be faster
-gmx_set_boolean(GMX_DOUBLE_DEFAULT GMX_TARGET_FUJITSU_SPARC64)
-option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" ${GMX_DOUBLE_DEFAULT})
-option(GMX_RELAXED_DOUBLE_PRECISION "Accept single precision 1/sqrt(x) when using Fujitsu HPC-ACE SIMD" OFF)
-mark_as_advanced(GMX_RELAXED_DOUBLE_PRECISION)
+option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
-gmx_dependent_option(
- GMX_MPI_IN_PLACE
- "Enable MPI_IN_PLACE for MPIs that have it defined"
- ON
- GMX_MPI)
-mark_as_advanced(GMX_MPI_IN_PLACE)
option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
GMX_SIMD
"SIMD instruction set for CPU kernels and compiler optimization"
"AUTO"
- AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD ARM_SVE IBM_VMX IBM_VSX Sparc64_HPC_ACE Reference)
+ AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL ARM_NEON_ASIMD ARM_SVE IBM_VSX Reference)
-if(GMX_TARGET_MIC)
- set(GMX_FFT_LIBRARY_DEFAULT "mkl")
-else()
- set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
-endif()
+set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
gmx_option_multichoice(
GMX_FFT_LIBRARY
option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
-option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
-
option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
# want such variables to always have a definition, because #if is more
# robust than #ifdef. So, we put this value on the compiler command
# line in all cases.
-#
-# GMX_RELAXED_DOUBLE_PRECISION does not need to be handled here,
-# because no installed header needs it
if(GMX_DOUBLE)
set(GMX_DOUBLE_VALUE 1)
else()
gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
-# 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(GMX_TARGET_FUJITSU_SPARC64)
- include(gmxManageFujitsuSparc64)
-endif()
-
########################################################################
#Process MPI settings
########################################################################
if(GMX_THREAD_MPI)
# enable MPI functions
tmpi_enable()
- set(MPI_IN_PLACE_EXISTS 1)
endif()
# If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
if (TMPI_ATOMICS_DISABLED)
message(WARNING "To use GPU acceleration efficiently, mdrun requires OpenMP multi-threading, which is currently not enabled.")
endif()
+ if (GMX_OPENCL_NB_CLUSTER_SIZE)
+ message(WARNING "GMX_OPENCL_NB_CLUSTER_SIZE is deprecated, use GMX_GPU_NB_CLUSTER_SIZE instead")
+ endif()
+ if (GMX_OPENCL_NB_CLUSTER_SIZE AND GMX_GPU_NB_CLUSTER_SIZE)
+ if (NOT ${GMX_OPENCL_NB_CLUSTER_SIZE} EQUAL ${GMX_GPU_NB_CLUSTER_SIZE})
+ message(FATAL_ERROR "Mismatching values passed to GMX_OPENCL_NB_CLUSTER_SIZE and GMX_GPU_NB_CLUSTER_SIZE; the former is deprecated, use only the latter!")
+ endif()
+ endif()
+ # Only OpenCL and SYCL support changing the default cluster size
+ if (${_gmx_gpu_uppercase} STREQUAL "CUDA")
+ if (GMX_GPU_NB_CLUSTER_SIZE AND NOT "${GMX_GPU_NB_CLUSTER_SIZE}" EQUAL 8)
+ message(FATAL_ERROR "Setting GMX_GPU_NB_CLUSTER_SIZE is not supported in CUDA (the default GMX_GPU_NB_CLUSTER_SIZE=8 is used)")
+ endif()
+ else()
+ # use the legacy GMX_OPENCL_NB_CLUSTER_SIZE variable if set, otherwise set the defaults
+ if (GMX_OPENCL_NB_CLUSTER_SIZE)
+ set(_gmx_gpu_nb_cluster_size_value ${GMX_OPENCL_NB_CLUSTER_SIZE})
+ else()
+ # default cluster size is 8 with OpenCL and 4 with SYCL for now
+ if(${_gmx_gpu_uppercase} STREQUAL "OPENCL")
+ set(_gmx_gpu_nb_cluster_size_value 8)
+ else()
+ set(_gmx_gpu_nb_cluster_size_value 4)
+ endif()
+ endif()
+ set(GMX_GPU_NB_CLUSTER_SIZE ${_gmx_gpu_nb_cluster_size_value} CACHE STRING "Cluster size used by the nonbonded kernel. Set to 4 for Intel GPUs.")
+ mark_as_advanced(GMX_GPU_NB_CLUSTER_SIZE)
+ endif()
+
+endif()
+
+# For build with CUDA and Lib-MPI, check if underlying MPI implementation is CUDA-aware
+# CUDA-aware MPI allows direct GPU communication without staging data through host
+if(GMX_GPU_CUDA AND GMX_LIB_MPI)
+ include(gmxManageCudaAwareMPI)
+else()
+ set(HAVE_CUDA_AWARE_MPI 0)
endif()
if(CYGWIN)
# Our own GROMACS tests
########################################################################
-include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src)
include_directories(SYSTEM ${CMAKE_SOURCE_DIR}/src/external)
-# Required for config.h, maybe should only be set in src/CMakeLists.txt
-include_directories(BEFORE ${CMAKE_BINARY_DIR}/src)
include(gmxTestInlineASM)
gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
"Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
endif()
+if (GMX_BUILD_FOR_COVERAGE)
+ # Set flags for coverage build here instead having to do so manually
+ set(CMAKE_C_FLAGS "-g --coverage")
+ set(CMAKE_CXX_FLAGS "-g --coverage")
+endif()
+
# # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
# these are set after everything else
if (NOT GMX_SKIP_DEFAULT_CFLAGS)
#Simpler to always install.
install(FILES COPYING DESTINATION ${GMX_INSTALL_GMXDATADIR} COMPONENT data)
-if (GMX_BUILD_FOR_COVERAGE)
- # Code heavy with asserts makes conditional coverage close to useless metric,
- # as by design most of the false branches are impossible to trigger in
- # correctly functioning code. And the benefit of testing those that could
- # be triggered by using an API against its specification isn't usually
- # worth the effort.
- add_definitions(-DNDEBUG -DGMX_DISABLE_ASSERTS)
-endif()
-
if (BUILD_TESTING)
include(tests/CheckTarget.cmake)
endif()
option(GMX_PYTHON_PACKAGE "Configure gmxapi Python package" OFF)
mark_as_advanced(GMX_PYTHON_PACKAGE)
-if (NOT GMX_BUILD_MDRUN_ONLY)
- find_package(ImageMagick QUIET COMPONENTS convert)
- include(gmxTestImageMagick)
- GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE)
- # TODO: Resolve circular dependency between docs, gromacs, and python_packaging
- add_subdirectory(docs)
- add_subdirectory(share)
- add_subdirectory(scripts)
-endif()
+find_package(ImageMagick QUIET COMPONENTS convert)
+include(gmxTestImageMagick)
+GMX_TEST_IMAGEMAGICK(IMAGE_CONVERT_POSSIBLE)
+# TODO: Resolve circular dependency between docs, gromacs, and python_packaging
+add_subdirectory(docs)
+add_subdirectory(share)
+add_subdirectory(scripts)
add_subdirectory(api)
add_subdirectory(src)
add_subdirectory(tests)
endif()
-if(GMX_PYTHON_PACKAGE AND NOT GMX_BUILD_MDRUN_ONLY)
+if(GMX_PYTHON_PACKAGE)
add_subdirectory(python_packaging)
endif()
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff