#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
+# Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team.
+# Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
# and including many others, as listed in the AUTHORS file in the
# top-level source directory and 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
pme_coordinate_receiver_gpu_impl.cpp
pme_force_sender_gpu_impl.cpp
)
-if (GMX_USE_CUDA)
+if (GMX_GPU_CUDA)
gmx_add_libgromacs_sources(
# CUDA-specific sources
pme_gather.cu
- pme_gpu_3dfft.cu
pme_solve.cu
pme_spread.cu
pme_gpu_program_impl.cu
pme_gpu_internal.cpp
pme_gpu_timings.cpp
)
- gmx_compile_cpp_as_cuda(
+ _gmx_add_files_to_property(CUDA_SOURCES
+ # Must add these files so they can include device_information.h
pme_gpu_internal.cpp
- pme_gpu_program.cpp
pme_gpu_timings.cpp
)
-elseif (GMX_USE_OPENCL)
+elseif (GMX_GPU_OPENCL)
gmx_add_libgromacs_sources(
# OpenCL-specific sources
- pme_gpu_3dfft_ocl.cpp
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
)
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
+ $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>)
+#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})
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff