Fix fft/CMakeLists when compiling with hipSYCL

[alexxy/gromacs.git] / CMakeLists.txt

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 344ac3428f109764d869afed37804f7aa4663d74..0d6a4b7f2718e7669a99dc168d5d5904c96c8396 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -181,6 +181,13 @@ option(GMX_THREAD_MPI  "Build a thread-MPI-based multithreaded version of GROMAC
 
 option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
 
+option(GMX_CP2K "Enable CP2K QM/MM interface (CP2K 8.1 or later is required)" OFF)
+
+# We need to enable Fortran, because CP2K will be linked
+if(GMX_CP2K)
+    enable_language(Fortran)
+endif()
+
 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
 mark_as_advanced(GMX_FAHCORE)
 
@@ -222,6 +229,12 @@ gmx_dependent_option(
 mark_as_advanced(GMX_BUILD_OWN_FFTW)
 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
 
+gmx_dependent_option(
+    GMX_USE_HEFFTE
+    "Use HeFFTe for FFT support. Used with CUDA backend"
+    OFF
+    "GMX_GPU STREQUAL CUDA;GMX_MPI")
+
 gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH  "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
 gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
 
@@ -393,6 +406,11 @@ include(gmxManageMPI)
 ########################################################################
 include(gmxManageMimic)
 
+########################################################################
+#Process CP2K settings
+########################################################################
+include(gmxManageCP2K)
+
 ########################################################################
 #Process shared/static library settings
 ########################################################################
@@ -541,6 +559,8 @@ include(gmxManageTNG)
 
 include(gmxManageLmfit)
 
+include(gmxManageMuparser)
+
 if(GMX_GPU)
 
     string(TOUPPER "${GMX_GPU}" _gmx_gpu_uppercase)
@@ -579,8 +599,13 @@ if(GMX_GPU)
             # default cluster size is 8 with OpenCL and 4 with SYCL for now
             if(${_gmx_gpu_uppercase} STREQUAL "OPENCL")
                 set(_gmx_gpu_nb_cluster_size_value 8)
-            else()
-                set(_gmx_gpu_nb_cluster_size_value 4)
+            elseif(GMX_GPU_SYCL)
+                if (GMX_SYCL_HIPSYCL AND NOT GMX_HIPSYCL_HAVE_LEVELZERO_TARGET)
+                    set(_gmx_gpu_nb_cluster_size_value 8)
+                else()
+                    # Either DPCPP or hipSYCL targeting Intel Level0
+                    set(_gmx_gpu_nb_cluster_size_value 4)
+                endif()
             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.")
@@ -601,6 +626,16 @@ if(CYGWIN)
     set(GMX_CYGWIN 1)
 endif()
 
+if(GMX_USE_HEFFTE)
+    if(NOT GMX_GPU_CUDA)
+        message(FATAL_ERROR "HeFFTe support requires a CUDA build")
+    endif()
+    if(NOT GMX_LIB_MPI)
+        message(FATAL_ERROR "HeFFTe support requires a library MPI build")
+    endif()
+    find_package(Heffte 2.1.0 REQUIRED CUDA)
+endif()
+
 if(WIN32)
     set(GMX_NATIVE_WINDOWS 1)
     # This makes windows.h not declare min/max as macros that would break
@@ -732,8 +767,9 @@ endif()
 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
 # these are set after everything else
 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
-    set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS} ${DISABLE_SYCL_CXX_FLAGS}")
-    set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS} ${DISABLE_SYCL_CXX_FLAGS}")
+    #TODO(#3672): Use target_link_libraries(... MPI::MPI_CXX) instead of ${MPI_CXX_LINK_FLAGS}
+    set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_CXX_LINK_FLAGS} ${CMAKE_EXE_LINKER_FLAGS} ${DISABLE_SYCL_CXX_FLAGS}")
+    set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_CXX_LINK_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS} ${DISABLE_SYCL_CXX_FLAGS}")
 else()
     message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
     message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS};${MPI_COMPILE_FLAGS};${EXTRA_C_FLAGS};${GMXC_CFLAGS}")
@@ -744,8 +780,8 @@ else()
     foreach(build_type ${build_types_with_explicit_flags})
         message("CMAKE_CXX_FLAGS_${build_type}: ${GMXC_CXXFLAGS_${build_type}}")
     endforeach()
-    message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
-    message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
+    message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_CXX_LINK_FLAGS}")
+    message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_CXX_LINK_FLAGS}")
 endif()
 # Allow `admin` directory to be easily conveyed to nested CMake commands.
 set(GMX_ADMIN_DIR ${CMAKE_SOURCE_DIR}/admin)