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See the GNU # Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public # License along with GROMACS; if not, see # http://www.gnu.org/licenses, or write to the Free Software Foundation, # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. # # If you want to redistribute modifications to GROMACS, please # consider that scientific software is very special. Version # control is crucial - bugs must be traceable. We will be happy to # consider code for inclusion in the official distribution, but # derived work must not be called official GROMACS. Details are found # in the README & COPYING files - if they are missing, get the # official version at http://www.gromacs.org. # # To help us fund GROMACS development, we humbly ask that you cite # the research papers on the package. Check out http://www.gromacs.org. # Set up the module library add_library(ewald INTERFACE) gmx_add_libgromacs_sources( calculate_spline_moduli.cpp ewald.cpp ewald_utils.cpp long_range_correction.cpp pme.cpp pme_gather.cpp pme_grid.cpp pme_load_balancing.cpp pme_only.cpp pme_pp.cpp pme_redistribute.cpp pme_solve.cpp pme_spline_work.cpp pme_spread.cpp # Files that implement stubs pme_gpu_program.cpp pme_pp_comm_gpu_impl.cpp pme_coordinate_receiver_gpu_impl.cpp pme_force_sender_gpu_impl.cpp ) if (GMX_GPU_CUDA) gmx_add_libgromacs_sources( # CUDA-specific sources pme_gather.cu pme_solve.cu pme_spread.cu pme_gpu_program_impl.cu pme_pp_comm_gpu_impl.cu pme_force_sender_gpu_impl.cu pme_coordinate_receiver_gpu_impl.cu # GPU-specific sources pme_gpu.cpp pme_gpu_internal.cpp pme_gpu_timings.cpp ) _gmx_add_files_to_property(CUDA_SOURCES # Must add these files so they can include device_information.h pme_gpu_internal.cpp pme_gpu_timings.cpp ) elseif (GMX_GPU_OPENCL) gmx_add_libgromacs_sources( # OpenCL-specific sources pme_gpu_program_impl_ocl.cpp # GPU-specific sources pme_gpu.cpp pme_gpu_internal.cpp pme_gpu_timings.cpp ) elseif (GMX_GPU_SYCL) gmx_add_libgromacs_sources( # GPU-specific sources pme_gather_sycl.cpp pme_gpu.cpp pme_gpu_internal.cpp pme_gpu_program_impl_sycl.cpp pme_gpu_timings.cpp pme_solve_sycl.cpp pme_spread_sycl.cpp ) _gmx_add_files_to_property(SYCL_SOURCES pme_gather_sycl.cpp pme_gpu_internal.cpp pme_gpu_program.cpp pme_gpu_program_impl_sycl.cpp pme_gpu_3dfft_sycl.cpp pme_gpu_timings.cpp pme_solve_sycl.cpp pme_spread_sycl.cpp ) else() gmx_add_libgromacs_sources( # Files that implement stubs pme_gpu_program_impl.cpp ) endif() # Source files have the following private module dependencies. target_link_libraries(ewald PRIVATE # gmxlib # math # mdtypes # tng_io ) # Public interface for modules, including dependencies and interfaces #target_include_directories(ewald PUBLIC target_include_directories(ewald INTERFACE $) #target_link_libraries(ewald PUBLIC target_link_libraries(ewald INTERFACE legacy_api ) # TODO: when fileio is an OBJECT target #target_link_libraries(ewald PUBLIC legacy_api) #target_link_libraries(ewald PRIVATE common) # Module dependencies # This module convey transitive dependence on these modules. #target_link_libraries(ewald PUBLIC target_link_libraries(ewald INTERFACE # utility ) # Source files have the following private module dependencies. #target_link_libraries(ewald PRIVATE tng_io) # TODO: Explicitly link specific modules. #target_link_libraries(ewald PRIVATE legacy_modules) if (BUILD_TESTING) add_subdirectory(tests) endif() set(PME_OCL_KERNEL_SOURCES "${CMAKE_CURRENT_SOURCE_DIR}/pme_gpu_calculate_splines.clh" "${CMAKE_CURRENT_SOURCE_DIR}/pme_solve.clh" "${CMAKE_CURRENT_SOURCE_DIR}/pme_gather.clh" "${CMAKE_CURRENT_SOURCE_DIR}/pme_spread.clh") if(CLANG_TIDY_EXE) set(OCL_COMPILER "${CLANG_TIDY_EXE}") set(CLANG_TIDY_ARGS "-quiet;-checks=*,-readability-implicit-bool-conversion,-llvm-header-guard,-hicpp-signed-bitwise,-clang-analyzer-deadcode.DeadStores,-google-readability-todo,-clang-diagnostic-padded,-fcomment-block-commands=internal;--;${CMAKE_C_COMPILER}") else() set(OCL_COMPILER "${CMAKE_C_COMPILER}") endif() # TODO: test all warp sizes on all vendor targets? foreach(VENDOR AMD NVIDIA INTEL) foreach(WARPSIZE 16 32 64) math(EXPR SPREAD_WG_SIZE "8*${WARPSIZE}") math(EXPR SOLVE_WG_SIZE "8*${WARPSIZE}") math(EXPR GATHER_WG_SIZE "4*${WARPSIZE}") set(OBJ_FILE pme_ocl_kernel_warpSize${WARPSIZE}_${VENDOR}.o) add_custom_command(OUTPUT ${OBJ_FILE} COMMAND ${OCL_COMPILER} ${CMAKE_CURRENT_SOURCE_DIR}/pme_program.cl ${CLANG_TIDY_ARGS} -Xclang -finclude-default-header -D_${VENDOR}_SOURCE_ -Dwarp_size=${WARPSIZE} -Dorder=4 -DthreadsPerAtom=16 -Dc_pmeMaxUnitcellShift=2 -Dc_skipNeutralAtoms=false -Dc_virialAndEnergyCount=7 -Dc_spreadWorkGroupSize=${SPREAD_WG_SIZE} -Dc_solveMaxWorkGroupSize=${SOLVE_WG_SIZE} -Dc_gatherWorkGroupSize=${GATHER_WG_SIZE} -DDIM=3 -DXX=0 -DYY=1 -DZZ=2 -DwrapX=true -DwrapY=true -c -I ${CMAKE_SOURCE_DIR}/src -std=cl1.2 -Weverything -Wno-conversion -Wno-missing-variable-declarations -Wno-used-but-marked-unused -Wno-cast-align -Wno-incompatible-pointer-types # to avoid "warning: unknown command tag name" for \internal -Wno-documentation-unknown-command # to avoid pme_gpu_types.h:100:52: warning: padding struct 'struct PmeGpuConstParams' with 4 bytes to align 'd_virialAndEnergy' -Wno-padded -o${OBJ_FILE} ) list(APPEND PME_OCL_KERNELS ${OBJ_FILE}) endforeach() endforeach() add_custom_target(ocl_pme_kernels DEPENDS ${PME_OCL_KERNELS} ) gmx_set_custom_target_output(ocl_pme_kernels ${PME_OCL_KERNELS})