# # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2012,2013,2014,2015,2018 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. # # GROMACS is free software; you can redistribute it and/or # modify it under the terms of the GNU Lesser General Public License # as published by the Free Software Foundation; either version 2.1 # of the License, or (at your option) any later version. # # GROMACS is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. 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. if(GMX_GPU_OPENCL) file(GLOB OPENCL_NB_SOURCES *.cpp) set(NBNXM_SOURCES ${NBNXM_SOURCES} ${OPENCL_NB_SOURCES} PARENT_SCOPE) endif() set(ELEC_DEFS "-DEL_CUTOFF\;-DEELNAME=_ElecCut" "-DEL_RF\;-DEELNAME=_ElecRF" "-DEL_EWALD_TAB\;-DEELNAME=_ElecEwQSTab" "-DEL_EWALD_TAB\;-DVDW_CUTOFF_CHECK\;-DEELNAME=_ElecEwQSTabTwinCut" "-DEL_EWALD_ANA\;-DEELNAME=_ElecEw" "-DEL_EWALD_ANA\;-DVDW_CUTOFF_CHECK\;-DEELNAME=_ElecEwTwinCut") set(VDW_DEFS "-DVDWNAME=_VdwLJ" "-DLJ_COMB_GEOM\;-DVDWNAME=_VdwLJCombGeom" "-DLJ_COMB_LB\;-DVDWNAME=_VdwLJCombLB" "-DLJ_FORCE_SWITCH\;-DVDWNAME=_VdwLJFsw" "-DLJ_POT_SWITCH\;-DVDWNAME=_VdwLJPsw" "-DLJ_EWALD_COMB_GEOM\;-DVDWNAME=_VdwLJEwCombGeom" "-DLJ_EWALD_COMB_LB\;-DVDWNAME=_VdwLJEwCombLB") if(CLANG_TIDY_EXE) set(OCL_COMPILER "${CLANG_TIDY_EXE}") # TODO: remove readability-isolate-declaration when the nbnxm OpenCL kernels get modernized set(CLANG_TIDY_ARGS "-quiet;-checks=*,-readability-isolate-declaration,-readability-implicit-bool-conversion,-llvm-header-guard,-hicpp-signed-bitwise,-clang-analyzer-deadcode.DeadStores,-google-readability-todo;--;${CMAKE_C_COMPILER}") else() set(OCL_COMPILER "${CMAKE_C_COMPILER}") endif() foreach(ELEC_DEF IN LISTS ELEC_DEFS) foreach(VDW_DEF IN LISTS VDW_DEFS) foreach(VENDOR AMD NVIDIA INTEL) if(VENDOR STREQUAL INTEL) set(CLUSTER_SIZE 4) else() set(CLUSTER_SIZE 8) endif() string(REGEX REPLACE ".*=" "" ELEC_NAME "${ELEC_DEF}") string(REGEX REPLACE ".*=" "" VDW_NAME "${VDW_DEF}") set(OBJ_FILE nbnxm_ocl_kernel${ELEC_NAME}${VDW_NAME}_${VENDOR}.o) # The constants below duplicate various others (e.g. from pairlist.h) # but as the kernels compiled here are not used for production, # it will be OK if the values would fall out of sync. add_custom_command(OUTPUT ${OBJ_FILE} COMMAND ${OCL_COMPILER} ${CMAKE_CURRENT_SOURCE_DIR}/nbnxm_ocl_kernels.cl ${CLANG_TIDY_ARGS} -Xclang -finclude-default-header -D_${VENDOR}_SOURCE_ -DGMX_OCL_FASTGEN ${ELEC_DEF} ${VDW_DEF} -Dc_nbnxnGpuClusterSize=${CLUSTER_SIZE} -DNBNXM_MIN_DISTANCE_SQUARED_VALUE_FLOAT=3.82e-07 -Dc_nbnxnGpuNumClusterPerSupercluster=8 -Dc_nbnxnGpuJgroupSize=4 -Dc_centralShiftIndex=22 -DIATYPE_SHMEM -c -I ${CMAKE_SOURCE_DIR}/src -std=cl1.2 -Weverything -Wno-conversion -Wno-missing-variable-declarations -Wno-used-but-marked-unused -Wno-cast-align -Wno-incompatible-pointer-types -o${OBJ_FILE} ) list(APPEND NBNXM_OCL_KERNELS ${OBJ_FILE}) endforeach() endforeach() endforeach() add_custom_target(ocl_nbnxm_kernels DEPENDS ${NBNXM_OCL_KERNELS})