feat: Advance HIP support

.devcontainer/devcontainer.json

@@ -2,7 +2,7 @@
     "build": {
         "dockerfile": "Dockerfile",
         "args": {
-            "GEOS_TPL_TAG": "307-681"
+            "GEOS_TPL_TAG": "312-717"
         }
     },
     "runArgs": [

host-configs/LLNL/tioga-base.cmake → host-configs/LLNL/amdgpu-base.cmake

@@ -1,17 +1,15 @@
-set( ENABLE_MATHPRESSO OFF CACHE BOOL "" )
+set( GEOS_ENABLE_VEM OFF CACHE BOOL "" FORCE )
 
-set( ENABLE_PAMELA ON CACHE BOOL "" )
+set( ENABLE_MATHPRESSO OFF CACHE BOOL "" )
+set( ENABLE_PAMELA OFF CACHE BOOL "" )
 set( ENABLE_PVTPackage ON CACHE BOOL "" )
-
 set( ENABLE_PETSC OFF CACHE BOOL "" FORCE )
-
-set( ENABLE_CALIPER OFF CACHE BOOL "" )
+set( ENABLE_CALIPER ON CACHE BOOL "" )
 set( ENABLE_PAPI OFF CACHE BOOL "" )
-
 set( ENABLE_ESSL OFF CACHE BOOL "" )
-
 set( ENABLE_TRILINOS OFF CACHE BOOL "" )
-set( ENABLE_VTK OFF CACHE BOOL "" )
+set( ENABLE_VTK ON CACHE BOOL "" )
+set( ENABLE_OPENMP OFF CACHE BOOL "" FORCE )
 
 set( CAMP_STANDALONE TRUE CACHE BOOL "" )
 
@@ -30,3 +28,17 @@ set( ENABLE_DOCS OFF CACHE BOOL "" FORCE )
 
 set( ENABLE_SCOTCH OFF CACHE BOOL "" FORCE )
 set( ENABLE_SUPERLU_DIST OFF CACHE BOOL "" FORCE )
+set( ENABLE_SUITESPARSE OFF CACHE BOOL "" FORCE )
+
+# HYPRE options
+set( ENABLE_HYPRE_DEVICE "HIP" CACHE STRING "Enable HIP backend for hypre" )
+set( ENABLE_HYPRE_MIXINT ON CACHE BOOL "Enable 64-bit integers for hypre" )
+set( ENABLE_HYPRE_GPU_AWARE_MPI OFF CACHE BOOL "Enable GPU-aware MPI for hypre" )
+
+# TPLs
+include(${CMAKE_CURRENT_LIST_DIR}/../tpls.cmake)
+
+# ATS
+set(USER $ENV{USER} CACHE STRING "")
+set(ATS_WORKING_DIR "/p/lustre2/${USER}/integratedTestsGEOS/${CONFIG_NAME}"  CACHE PATH "")
+set(ATS_BASELINE_DIR "/p/lustre2/${USER}/integratedTestsGEOS/baselines"  CACHE PATH "")

host-configs/LLNL/matrix-base.cmake

@@ -0,0 +1,67 @@
+###############################################################################
+#
+# Base configuration for LC Matrix builds
+# Calling configuration file must define the following CMAKE variables:
+#
+# MPI_HOME
+#
+###############################################################################
+
+set(GEOS_BUILD_OBJ_LIBS OFF CACHE BOOL "")
+
+# Fortran
+set(ENABLE_FORTRAN OFF CACHE BOOL "")
+
+# MPI
+set(ENABLE_MPI ON CACHE BOOL "")
+set(MPI_HOME "/usr/tce/packages/mvapich2/mvapich2-2.3.7-gcc-12.1.1" CACHE PATH "")
+set(MPI_C_COMPILER ${MPI_HOME}/bin/mpicc CACHE PATH "")
+set(MPI_CXX_COMPILER ${MPI_HOME}/bin/mpicxx CACHE PATH "")
+set(MPIEXEC srun CACHE STRING "")
+set(MPIEXEC_NUMPROC_FLAG -n CACHE STRING "")
+set(ENABLE_WRAP_ALL_TESTS_WITH_MPIEXEC ON CACHE BOOL "")
+
+# OpenMP
+set(ENABLE_OPENMP OFF CACHE BOOL "" FORCE)
+
+# CUDA
+# LvArray sets this to the CMAKE_CXX_COMPILER.
+set(CMAKE_CUDA_HOST_COMPILER ${MPI_CXX_COMPILER} CACHE STRING "")
+set(ENABLE_CUDA_NVTOOLSEXT OFF CACHE BOOL "")
+
+# ESSL
+set(ENABLE_ESSL OFF CACHE BOOL "" FORCE )
+
+# TPL
+set(ENABLE_PAPI OFF CACHE BOOL "")
+
+# GEOS specific options
+set(ENABLE_PVTPackage ON CACHE BOOL "")
+set(ENABLE_MATHPRESSO OFF CACHE BOOL "")
+set(ENABLE_PETSC OFF CACHE BOOL "" FORCE )
+set(ENABLE_TRILINOS OFF CACHE BOOL "" FORCE )
+set(ENABLE_SUITESPARSE OFF CACHE BOOL "" FORCE )
+set(ENABLE_SUPERLU_DIST OFF CACHE BOOL "" FORCE )
+set(ENABLE_HYPRE_DEVICE "CUDA" CACHE STRING "" FORCE)
+set(ENABLE_HYPRE_MIXINT ON CACHE BOOL "" FORCE)
+
+# Documentation
+set(ENABLE_UNCRUSTIFY OFF CACHE BOOL "" FORCE)
+set(ENABLE_DOXYGEN OFF CACHE BOOL "" FORCE)
+
+# YAPF python formatting
+#set(YAPF_EXECUTABLE /usr/gapps/GEOSX/thirdPartyLibs/python/lassen-gcc-python/python/bin/yapf CACHE PATH "" FORCE)
+
+# PYGEOSX
+set(ENABLE_PYGEOSX ON CACHE BOOL "")
+set(PYTHON_EXECUTABLE /usr/tce/packages/python/python-3.9.12/bin/python CACHE PATH "")
+set(Python3_ROOT_DIR /usr/tce/packages/python/python-3.9.12 CACHE PATH "")
+set(Python3_EXECUTABLE /usr/tce/packages/python/python-3.9.12/bin/python3 CACHE PATH "")
+
+# ATS
+set(ATS_ARGUMENTS "--ats jsrun_omp --ats jsrun_bind=packed"  CACHE STRING "")
+set(USER $ENV{USER} CACHE STRING "")
+set(ATS_WORKING_DIR "/p/lustre2/${USER}/integratedTestsGEOS/${CONFIG_NAME}"  CACHE PATH "")
+set(ATS_BASELINE_DIR "/p/lustre2/${USER}/integratedTestsGEOS/baselines"  CACHE PATH "")
+
+include(${CMAKE_CURRENT_LIST_DIR}/../tpls.cmake)

host-configs/LLNL/matrix-gcc-12-cuda-12.cmake

@@ -0,0 +1,17 @@
+include(${CMAKE_CURRENT_LIST_DIR}/../../src/coreComponents/LvArray/host-configs/LLNL/matrix-gcc-12-cuda-12.cmake)
+include(${CMAKE_CURRENT_LIST_DIR}/matrix-base.cmake)
+
+# C++
+# The "-march=native -mtune=native" which LvArray adds breaks the PVT package.
+set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
+set(CMAKE_CUDA_FLAGS_RELEASE "-O3 -DNDEBUG -Xcompiler -DNDEBUG -Xcompiler -O3" CACHE STRING "" FORCE)
+
+# Fortran
+set(CMAKE_Fortran_COMPILER /usr/tce/packages/gcc/gcc-12.1.1/bin/gfortran CACHE PATH "")
+set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "")
+set(FORTRAN_MANGLE_NO_UNDERSCORE OFF CACHE BOOL "")
+
+# MPI
+set(MPI_Fortran_COMPILER ${MPI_HOME}/bin/mpifort CACHE PATH "")
+
+set(ENABLE_CUDA_NVTOOLSEXT OFF CACHE BOOL "")

host-configs/LLNL/tioga-cce-18-rocm-6.2.1.cmake

@@ -0,0 +1,9 @@
+include(${CMAKE_CURRENT_LIST_DIR}/../../src/coreComponents/LvArray/host-configs/LLNL/tioga-cce-18-rocm-6.2.1.cmake)
+include(${CMAKE_CURRENT_LIST_DIR}/amdgpu-base.cmake)
+
+# MPI
+set(MPI_HOME /opt/cray/pe/mpich/8.1.31/ofi/crayclang/18.0 CACHE PATH "")
+
+# Workaround for linking errors involving missing explicit instantiations of certain functions.
+# TODO: we should add the missing explicit instantiations
+set( CMAKE_CXX_LINK_FLAGS "${CMAKE_CXX_LINK_FLAGS} -Wl,--allow-shlib-undefined" CACHE STRING "" FORCE )

host-configs/LLNL/tioga-cce-19-rocm-6.4.0.cmake

@@ -0,0 +1,10 @@
+include(${CMAKE_CURRENT_LIST_DIR}/../../src/coreComponents/LvArray/host-configs/LLNL/tioga-cce-19-rocm-6.4.0.cmake)
+include(${CMAKE_CURRENT_LIST_DIR}/amdgpu-base.cmake)
+
+# MPI
+set(MPI_HOME /opt/cray/pe/mpich/8.1.33.1/ofi/crayclang/18.0 CACHE PATH "")
+
+# GPU-aware MPI option
+if( ENABLE_HYPRE_GPU_AWARE_MPI )
+  set( CMAKE_HIP_LINK_FLAGS "${CMAKE_HIP_LINK_FLAGS} $ENV{PE_MPICH_GTL_DIR_amd_gfx90a} $ENV{PE_MPICH_GTL_LIBS_amd_gfx90a}" CACHE STRING "" FORCE )
+endif()

host-configs/LLNL/tuo-cce-18-rocm-6.2.1.cmake

@@ -0,0 +1,9 @@
+include(${CMAKE_CURRENT_LIST_DIR}/../../src/coreComponents/LvArray/host-configs/LLNL/tuo-cce-18-rocm-6.2.1.cmake)
+include(${CMAKE_CURRENT_LIST_DIR}/amdgpu-base.cmake)
+
+# MPI
+set(MPI_HOME /opt/cray/pe/mpich/8.1.31/ofi/crayclang/18.0 CACHE PATH "")
+
+# Workaround for linking errors involving missing explicit instantiations of certain functions.
+# TODO: we should add the missing explicit instantiations
+set( CMAKE_CXX_LINK_FLAGS "${CMAKE_CXX_LINK_FLAGS} -Wl,--allow-shlib-undefined" CACHE STRING "" FORCE )

host-configs/LLNL/tuo-cce-19-rocm-6.4.0.cmake

@@ -0,0 +1,9 @@
+include(${CMAKE_CURRENT_LIST_DIR}/../../src/coreComponents/LvArray/host-configs/LLNL/tuo-cce-19-rocm-6.4.0.cmake)
+include(${CMAKE_CURRENT_LIST_DIR}/amdgpu-base.cmake)
+
+# MPI
+set(MPI_HOME /opt/cray/pe/mpich/8.1.32/ofi/crayclang/19.0 CACHE PATH "")
+
+# Workaround for linking errors involving missing explicit instantiations of certain functions.
+# TODO: we should add the missing explicit instantiations
+set( CMAKE_CXX_LINK_FLAGS "${CMAKE_CXX_LINK_FLAGS} -Wl,--allow-shlib-undefined" CACHE STRING "" FORCE )

scripts/config-build.py

@@ -214,6 +214,12 @@ def main(calling_script, args, unknown_args):
     # Append cache file at the end of the command line to make previous argument visible to the cache.
     cmake_line.append("-C%s" % cache_file)
 
+    # Add them back
+    for unknown_arg in unknown_args:
+        if not unknown_arg.startswith('-D'):
+            logging.warning("Additional argument '%s' does not start with '-D'. Keeping it nevertheless." % unknown_arg)
+        cmake_line.append(unknown_arg)
+
     cmake_line.append(os.path.normpath(os.path.join(scripts_dir, "..", "src")))
 
     # Dump the cmake command to file for convenience

src/CMakeLists.txt

@@ -6,6 +6,9 @@ cmake_policy(SET CMP0104 OLD) # when using nvcc populate CMAKE_CUDA_ARCHITECTURE
 cmake_policy(SET CMP0074 NEW) # dont ignore <PackageName>_ROOT env vars when searching for packages via find_package()
 cmake_policy(SET CMP0066 NEW) # use CMAKE_<LANG>_FLAGS_<BUILD_TYPE> for try_compile() instead of only CMAKE_<LANG>_FLAGS
 cmake_policy(SET CMP0056 NEW) # use CMAKE_EXE_LINKER_FLAGS in try_compile() in addition to CMAKE_<LANG>_FLAGS
+if(${CMAKE_VERSION} VERSION_GREATER_EQUAL "3.27")
+  cmake_policy(SET CMP0144 NEW) # find_package uses upper-case <PACKAGENAME>_ROOT variables.
+endif()
 
 ################################
 # GEOSX
@@ -85,7 +88,6 @@ add_subdirectory( coreComponents )
 add_subdirectory( externalComponents )
 add_subdirectory( main )
 
-
 ################################
 # Add docs
 ################################
@@ -104,7 +106,7 @@ install( DIRECTORY ${PROJECT_BINARY_DIR}/include DESTINATION . )
 # Generate version information
 ################################
 include( cmake/GeosxVersion.cmake )
-message( STATUS "Configuring GEOSX version ${GEOS_VERSION_FULL}" )
+message( STATUS "Configuring GEOS version ${GEOS_VERSION_FULL}" )
 
 
 ################################
@@ -123,10 +125,16 @@ endif()
 
 if( ENABLE_CUDA )
   list( APPEND extraComponentsLinkList cuda )
-endif()
 
-if( ENABLE_CUDA AND ENABLE_CUDA_NVTOOLSEXT )
-  list( APPEND extraComponentsLinkList CUDA::nvToolsExt )
+  if (ENABLE_CUDA_NVTOOLSEXT)
+    list( APPEND extraComponentsLinkList CUDA::nvToolsExt )
+    message( STATUS "Enabling CUDA::nvToolsExt" )
+  endif()
+
+  if (ENABLE_CUDA_NVML)
+    list( APPEND extraComponentsLinkList CUDA::nvml )
+    message( STATUS "Enabling CUDA::nvml" )
+  endif()
 endif()
 
 if( ENABLE_HIP )
@@ -135,7 +143,7 @@ endif()
 
 blt_add_executable( NAME geosx
                     SOURCES main/main.cpp
-                    DEPENDS_ON geosx_core 
+                    DEPENDS_ON geosx_core
                                ${extraComponentsLinkList}
                                ${externalComponentsLinkList} )
 
@@ -309,7 +317,7 @@ if ( ENABLE_ATS )
 
     if (NOT Python3_EXECUTABLE)
         message( FATAL_ERROR "An appropriate version of python was not found (required for integrated testing system).  Try setting Python3_ROOT_DIR and/or Python3_EXECUTABLE in your host config." )
-    endif() 
+    endif()
 
      # Setup testing
     set( ATS_SCRIPT

src/cmake/GeosxOptions.cmake

@@ -120,10 +120,22 @@ endif()
 # Physics packages
 option( GEOS_ENABLE_CONTACT "Enables contact physics package" ON )
 option( GEOS_ENABLE_FLUIDFLOW "Enables fluid flow physics package" ON )
+option( GEOS_ENABLE_FLUIDFLOW_ISOTHERMAL_FVM "Enables isothermal FVM kernels in fluid flow physics package" ON )
+option( GEOS_ENABLE_FLUIDFLOW_THERMAL_FVM "Enables thermal FVM kernels in fluid flow physics package" ON )
+option( GEOS_ENABLE_FLUIDFLOW_REACTIVE "Enables reactive kernels in fluid flow physics package" ON )
+option( GEOS_ENABLE_FLUIDFLOW_HYBRIDFVM "Enables Hybrid FVM kernels in fluid flow physics package" ON )
 option( GEOS_ENABLE_INDUCEDSEISMICITY "Enables induced seismicity physics package" ON )
 option( GEOS_ENABLE_MULTIPHYSICS "Enables multiphysics physics package" ON )
+option( GEOS_ENABLE_MULTIPHYSICS_POROMECHANICS "Enables poromechanics kernels in multiphysics package" ON )
+option( GEOS_ENABLE_MULTIPHYSICS_POROMECHANICS_EFEM "Enables poromechanics EFEM kernels in multiphysics package" ON )
+option( GEOS_ENABLE_MULTIPHYSICS_POROMECHANICS_DAMAGE "Enables poromechanics damage kernels in multiphysics package" ON )
+option( GEOS_ENABLE_MULTIPHYSICS_THERMOPOROMECHANICS "Enables thermoporomechanics kernels in multiphysics package" ON )
 option( GEOS_ENABLE_SIMPLEPDE "Enables simple PDE physics package" ON )
 option( GEOS_ENABLE_SOLIDMECHANICS "Enables solid mechanics physics package" ON )
+option( GEOS_ENABLE_SOLIDMECHANICS_ELASTIC "Enables elastic kernels in solid mechanics physics package" ON )
+option( GEOS_ENABLE_SOLIDMECHANICS_EXTRA "Enables extra kernels in solid mechanics physics package" ON )
+option( GEOS_ENABLE_SOLIDMECHANICS_THERMOPOROELASTIC "Enables thermoporoelastic kernels in solid mechanics physics package" OFF )
+option( GEOS_ENABLE_SOLIDMECHANICS_THERMOPOROMECHANICS "Enables thermoporomechanics kernels in solid mechanics physics package" ON )
 option( GEOS_ENABLE_SURFACEGENERATION "Enables surface generation physics package" ON )
 option( GEOS_ENABLE_WAVEPROPAGATION "Enables wave propagation physics package" ON )
 

src/cmake/thirdparty/SetupGeosxThirdParty.cmake

@@ -211,7 +211,7 @@ else()
 endif()
 
 ################################
-# ZLIB 
+# ZLIB
 ################################
 if(DEFINED ZLIB_DIR)
   list(PREPEND CMAKE_PREFIX_PATH "${ZLIB_DIR}")
@@ -719,6 +719,14 @@ if(DEFINED HYPRE_DIR AND ENABLE_HYPRE)
         message( " ----> hypre_VERSION = ${hypre_VERSION}" )
     endif()
 
+    if( ENABLE_HYPRE_GPU_AWARE_MPI )
+      if( "${header_file}" MATCHES "HYPRE_USING_GPU_AWARE_MPI 1" )
+        message( " ----> GPU-aware MPI support activated" )
+      else ()
+        message(FATAL_ERROR "GEOS configured with ENABLE_HYPRE_GPU_AWARE_MPI=ON, however hypre was not built with GPU-aware MPI support")
+      endif ()
+    endif ()
+
     # Prepend Hypre to link flags, fix for Umpire appearing before Hypre on the link line
     # if (NOT CMAKE_HOST_APPLE)
     #   blt_add_target_link_flags (TO hypre FLAGS "-Wl,--whole-archive ${HYPRE_DIR}/lib/libHYPRE.a -Wl,--no-whole-archive")

src/coreComponents/CMakeLists.txt

@@ -1,3 +1,5 @@
+set(TOTAL_GENERATED_KERNELS 0 CACHE INTERNAL "Total number of generated kernels")
+
 set( subdirs
      math
      common
@@ -83,5 +85,6 @@ endif()
 
 if( GEOS_ENABLE_TESTS )
   add_subdirectory( unitTests )
-endif( )
+endif()
 
+message( STATUS "Total number of generated kernels: ${TOTAL_GENERATED_KERNELS}" )

src/coreComponents/common/GeosxConfig.hpp.in

@@ -5,7 +5,7 @@
  * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC
  * Copyright (c) 2018-2024 TotalEnergies
  * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University
- * Copyright (c) 2023-2024 Chevron 
+ * Copyright (c) 2023-2024 Chevron
  * Copyright (c) 2019-     GEOS/GEOSX Contributors
  * All rights reserved
  *
@@ -95,6 +95,9 @@
 /// Enables use of SuperLU_dist library through HYPRE (CMake option ENABLE_SUPERLU_DIST)
 #cmakedefine GEOS_USE_SUPERLU_DIST
 
+/// Enables use of SuiteSparse library (CMake option ENABLE_SUITESPARSE)
+#cmakedefine GEOS_USE_SUITESPARSE
+
 /// Enables use of PETSc library (CMake option ENABLE_PETSC)
 #cmakedefine GEOS_USE_PETSC
 
@@ -200,4 +203,3 @@
 #endif
 
 #endif  /* GEOS_CONFIG_HPP */
-

src/coreComponents/common/LifoStorage.hpp

@@ -64,7 +64,7 @@ class LifoStorage
     m_bufferCount( 0 )
   {
     LIFO_LOG_RANK( " LIFO : maximum size "<< m_maxNumberOfBuffers << " buffers " );
-    LIFO_LOG_RANK( " LIFO : buffer size " << m_bufferSize / ( 1024.0 * 1024.0 ) << "MB" );
+    LIFO_LOG_RANK( " LIFO : buffer size " << ( ( double ) m_bufferSize ) / ( 1024.0 * 1024.0 ) << "MB" );
     if( numberOfBuffersToStoreOnDevice < 0 )
     {
 #ifdef GEOS_USE_CUDA

src/coreComponents/common/LifoStorageCommon.hpp

@@ -164,7 +164,7 @@ class LifoStorageCommon
     GEOS_ERROR( "To use LifoStorage, both _SC_AVPHYS_PAGES and _SC_PAGESIZE must be defined." );
 #endif
     int numberOfBuffersToStoreOnHost = std::max( 1, std::min( ( int )( 0.01 * percent * free / bufferSize ), maxNumberOfBuffers - numberOfBuffersToStoreOnDevice ) );
-    double freeGB = ( ( double ) free ) / ( 1024.0 * 1024.0 * 1024.0 ) / MpiWrapper::nodeCommSize();
+    GEOS_MAYBE_UNUSED double freeGB = ( ( double ) free ) / ( 1024.0 * 1024.0 * 1024.0 ) / MpiWrapper::nodeCommSize();
     LIFO_LOG_RANK( " LIFO : available memory on host " << freeGB << " GB" );
     return numberOfBuffersToStoreOnHost;
   }

src/coreComponents/common/MemoryInfos.cpp

@@ -44,6 +44,11 @@ MemoryInfos::MemoryInfos( umpire::MemoryResourceTraits::resource_type resourceTy
     case umpire::MemoryResourceTraits::resource_type::um:
       #if defined( GEOS_USE_CUDA )
       cudaMemGetInfo( &m_availableMemory, &m_totalMemory );
+      #elif defined( GEOS_USE_HIP )
+      {
+        hipError_t const err = hipMemGetInfo( &m_availableMemory, &m_totalMemory );
+        GEOS_WARNING_IF( err != hipSuccess, GEOS_FMT( "HIP error found: {} at {}:{}", hipGetErrorString( err ), __FILE__, __LINE__ ) );
+      }
       #else
       GEOS_WARNING( "Unknown device physical memory size getter for this compiler." );
       m_physicalMemoryHandled = 0;

src/coreComponents/common/MpiWrapper.hpp

@@ -1280,6 +1280,7 @@ U MpiWrapper::prefixSum( T const value, MPI_Comm comm )
   U const convertedValue = value;
   int const error = MPI_Exscan( &convertedValue, &localResult, 1, internal::getMpiType< U >(), MPI_SUM, comm );
   MPI_CHECK_ERROR( error );
+  MPI_Barrier( comm );
 #endif
   if( commRank() == 0 )
   {

src/coreComponents/common/TypeDispatch.hpp

@@ -376,7 +376,7 @@ bool dispatch( LIST const combinations,
   if( !success )
   {
     auto typePrinter = []( auto t ){ return LvArray::system::demangle( typeid( typename decltype(t)::type ).name() ); };
-    auto typeListPrinter = [typePrinter]( auto tlist ){ return internal::listToString( typename decltype( tlist )::type{}, "\n  ", "", typePrinter ); };
+    GEOS_MAYBE_UNUSED auto typeListPrinter = [typePrinter]( auto tlist ){ return internal::listToString( typename decltype( tlist )::type{}, "\n  ", "", typePrinter ); };
 
     GEOS_ERROR( "Types were not dispatched to the lambda of type\n"
                 << LvArray::system::demangleType< LAMBDA >() << "\n"