Fix: oneAPI runtime error when build with libtorch (#4613)

* Fix: oneAPI runtime error when build with libtorch

* patch existed compiling error

* sort linkings

* use standard library linking command

* Remove outdated badge

* try using MKL standard interface

* fix MKL FFT header linking

* switch to official mkl module

* link torch libs ahead

* using MKL within libtorch

* remove unnecessary stmt

* patch for different situations

* remove duplicate logic

* fix typo

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

Author: caic99

CMakeLists.txt

@@ -309,7 +309,7 @@ if(USE_CUDA)
   # ${ABACUS_BIN_NAME} is added before CUDA is enabled
   set_property(TARGET ${ABACUS_BIN_NAME}
                PROPERTY CUDA_ARCHITECTURES ${CMAKE_CUDA_ARCHITECTURES})
-  target_link_libraries(${ABACUS_BIN_NAME} -lcudart -lnvToolsExt)
+  target_link_libraries(${ABACUS_BIN_NAME} cudart nvToolsExt)
   include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
   if(USE_CUDA)
     add_compile_definitions(__CUDA)
@@ -323,8 +323,8 @@ if(USE_CUDA)
     if (ENABLE_CUSOLVERMP)
       add_compile_definitions(__CUSOLVERMP)
       target_link_libraries(${ABACUS_BIN_NAME}
-          -lcal
-          -lcusolverMp
+          cal
+          cusolverMp
       )
     endif()
   endif()
@@ -394,16 +394,15 @@ if(DEFINED ENV{MKLROOT} AND NOT DEFINED MKLROOT)
   set(MKLROOT "$ENV{MKLROOT}")
 endif()
 if(MKLROOT)
-  find_package(IntelMKL REQUIRED)
+  set(MKL_INTERFACE lp64)
+  find_package(MKL REQUIRED)
   add_definitions(-D__MKL)
-  include_directories(${MKL_INCLUDE_DIRS} ${MKL_INCLUDE_DIRS}/fftw)
-  list(APPEND math_libs IntelMKL::MKL)
-
+  include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)
+  list(APPEND math_libs MKL::MKL MKL::MKL_SCALAPACK)
   if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
-    list(APPEND math_libs -lifcore)
+    list(APPEND math_libs ifcore)
   endif()
 else()
-
   find_package(FFTW3 REQUIRED)
   find_package(Lapack REQUIRED)
   include_directories(${FFTW3_INCLUDE_DIRS})
@@ -421,11 +420,11 @@ else()
     list(APPEND math_libs FFTW3::FFTW3_FLOAT)
   endif()
   if(CMAKE_CXX_COMPILER_ID MATCHES GNU)
-    list(APPEND math_libs -lgfortran)
+    list(APPEND math_libs gfortran)
   elseif(CMAKE_CXX_COMPILER_ID MATCHES Intel)
-    list(APPEND math_libs -lifcore)
+    list(APPEND math_libs ifcore)
   elseif(CMAKE_CXX_COMPILER_ID MATCHES Clang)
-    list(APPEND math_libs -lgfortran)
+    list(APPEND math_libs gfortran)
   else()
     message(WARNING "Cannot find the correct library for Fortran.")
   endif()
@@ -436,7 +435,7 @@ if(ENABLE_FLOAT_FFTW)
 endif()
 
 if(ENABLE_DEEPKS)
-  # Torch uses outdated components to detech CUDA arch, causing failure on
+  # Torch uses outdated components to detect CUDA arch, causing failure on
   # latest CUDA kits. Set CMake variable TORCH_CUDA_ARCH_LIST in the form of
   # "major.minor" if required.
   find_package(Torch REQUIRED)
@@ -446,10 +445,13 @@ if(ENABLE_DEEPKS)
     set_if_higher(CMAKE_CXX_STANDARD 14)
   endif()
   include_directories(${TORCH_INCLUDE_DIRS})
-  target_link_libraries(${ABACUS_BIN_NAME} deepks)
-  list(APPEND math_libs ${TORCH_LIBRARIES})
-
+  if(MKL_FOUND)
+    list(PREPEND math_libs ${TORCH_LIBRARIES})
+  else()
+    list(APPEND math_libs ${TORCH_LIBRARIES})
+  endif()
   add_compile_options(${TORCH_CXX_FLAGS})
+  target_link_libraries(${ABACUS_BIN_NAME} deepks)
 
   find_path(libnpy_SOURCE_DIR npy.hpp HINTS ${libnpy_INCLUDE_DIR})
   if(NOT libnpy_SOURCE_DIR)
@@ -524,6 +526,7 @@ if(ENABLE_LIBRI)
   else()
     message(FATAL_ERROR "Must provide LIBRI_DIR for RI related features.")
   endif()
+  target_link_libraries(${ABACUS_BIN_NAME} ri)
   add_compile_definitions(__EXX EXX_DM=3 EXX_H_COMM=2 TEST_EXX_LCAO=0
                           TEST_EXX_RADIAL=1)
 endif()
@@ -551,6 +554,7 @@ if(ENABLE_PAW)
   else()
     message(FATAL_ERROR "Must provide LIBPAW_DIR for PAW related features.")
   endif()
+  target_link_libraries(${ABACUS_BIN_NAME} paw)
   add_compile_definitions(USE_PAW)
 endif()
 
@@ -663,7 +667,6 @@ if(BUILD_TESTING)
       COMMAND ${UT_TARGET}
       WORKING_DIRECTORY $<TARGET_FILE_DIR:${UT_TARGET}>)
   endfunction(AddTest)
-
 endif()
 
 add_subdirectory(source)
@@ -696,11 +699,6 @@ target_link_libraries(
   parameter
   device
   container)
-
-if(ENABLE_PAW)
-  target_link_libraries(${ABACUS_BIN_NAME} paw)
-endif()
-
 if(ENABLE_LCAO)
   target_link_libraries(
     ${ABACUS_BIN_NAME}
@@ -719,9 +717,8 @@ if(ENABLE_LCAO)
     target_link_libraries(diag_cusolver)
   endif()
 endif()
-
-if(ENABLE_LIBRI)
-  target_link_libraries(${ABACUS_BIN_NAME} ri)
+if(ENABLE_RAPIDJSON)
+  target_link_libraries(${ABACUS_BIN_NAME} json_output)
 endif()
 
 install(PROGRAMS ${ABACUS_BIN_PATH}
@@ -732,7 +729,3 @@ install(PROGRAMS ${ABACUS_BIN_PATH}
 if(ENABLE_COVERAGE)
   coverage_evaluate()
 endif()
-
-if(ENABLE_RAPIDJSON)
-  target_link_libraries(${ABACUS_BIN_NAME} json_output)
-endif()

README.md

@@ -3,9 +3,6 @@
 </p>
 
 <p align="center">
-    <a href="https://github.com/deepmodeling/abacus-develop/actions/workflows/image.yml">
-        <img src="https://github.com/deepmodeling/abacus-develop/actions/workflows/image.yml/badge.svg">
-    </a>
     <a href="https://github.com/deepmodeling/abacus-develop/actions/workflows/test.yml">
         <img src="https://github.com/deepmodeling/abacus-develop/actions/workflows/test.yml/badge.svg">
     </a>

cmake/FindIntelMKL.cmake

@@ -0,0 +1,83 @@
+# - Find mkl
+# Find the native MKL headers and libraries.
+#
+#  MKL_INCLUDE - where to find mkl.h, etc.
+#  MKL_FOUND        - True if mkl found.
+
+find_package(MKL NO_MODULE) # try using official module first
+if(NOT TARGET MKL::MKL)
+
+find_path(MKL_INCLUDE mkl_service.h HINTS ${MKLROOT}/include)
+
+find_library(MKL_INTEL NAMES mkl_intel_lp64 HINTS ${MKLROOT}/lib ${MKLROOT}/lib/intel64)
+find_library(MKL_INTEL_THREAD NAMES mkl_intel_thread HINTS ${MKLROOT}/lib ${MKLROOT}/lib/intel64)
+find_library(MKL_CORE NAMES mkl_core HINTS ${MKLROOT}/lib ${MKLROOT}/lib/intel64)
+if(ENABLE_MPI)
+  find_library(MKL_SCALAPACK NAMES mkl_scalapack_lp64 HINTS ${MKLROOT}/lib ${MKLROOT}/lib/intel64)
+  find_library(MKL_BLACS_INTELMPI NAMES mkl_blacs_intelmpi_lp64 HINTS ${MKLROOT}/lib ${MKLROOT}/lib/intel64)
+endif()
+
+include(FindPackageHandleStandardArgs)
+# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE
+# if all listed variables are TRUE
+
+if(ENABLE_MPI)
+  find_package_handle_standard_args(MKL DEFAULT_MSG MKL_INTEL MKL_INTEL_THREAD MKL_CORE MKL_SCALAPACK MKL_BLACS_INTELMPI MKL_INCLUDE)
+else()
+  find_package_handle_standard_args(MKL MKL_INTEL MKL_INTEL_THREAD MKL_CORE MKL_INCLUDE)
+endif()
+
+if(MKL_FOUND)
+  if(NOT TARGET MKL::INTEL)
+    add_library(MKL::INTEL UNKNOWN IMPORTED)
+    set_target_properties(MKL::INTEL PROPERTIES
+      IMPORTED_LOCATION "${MKL_INTEL}"
+      INTERFACE_INCLUDE_DIRECTORIES "${MKL_INCLUDE}")
+  endif()
+  if(NOT TARGET MKL::INTEL_THREAD)
+    add_library(MKL::INTEL_THREAD UNKNOWN IMPORTED)
+    set_target_properties(MKL::INTEL_THREAD PROPERTIES
+      IMPORTED_LOCATION "${MKL_INTEL_THREAD}"
+      INTERFACE_INCLUDE_DIRECTORIES "${MKL_INCLUDE}")
+  endif()
+  if(NOT TARGET MKL::CORE)
+    add_library(MKL::CORE UNKNOWN IMPORTED)
+    set_target_properties(MKL::CORE PROPERTIES
+      IMPORTED_LOCATION "${MKL_CORE}"
+      INTERFACE_INCLUDE_DIRECTORIES "${MKL_INCLUDE}")
+  endif()
+  if(NOT TARGET MKL::MKL_SCALAPACK)
+    add_library(MKL::MKL_SCALAPACK UNKNOWN IMPORTED)
+    set_target_properties(MKL::MKL_SCALAPACK PROPERTIES
+      IMPORTED_LOCATION "${MKL_SCALAPACK}"
+      INTERFACE_INCLUDE_DIRECTORIES "${MKL_INCLUDE}")
+  endif()
+  if(NOT TARGET MKL::BLACS_INTELMPI)
+    add_library(MKL::BLACS_INTELMPI UNKNOWN IMPORTED)
+    set_target_properties(MKL::BLACS_INTELMPI PROPERTIES
+      IMPORTED_LOCATION "${MKL_BLACS_INTELMPI}"
+      INTERFACE_INCLUDE_DIRECTORIES "${MKL_INCLUDE}")
+  endif()
+  add_library(MKL::MKL INTERFACE IMPORTED)
+  if (ENABLE_MPI)
+    set_property(TARGET MKL::MKL PROPERTY
+    INTERFACE_LINK_LIBRARIES
+    "-Wl,--start-group"
+    MKL::INTEL MKL::INTEL_THREAD MKL::CORE MKL::MKL_SCALAPACK MKL::BLACS_INTELMPI
+    "-Wl,--end-group"
+    )
+  else()
+    set_property(TARGET MKL::MKL PROPERTY
+    INTERFACE_LINK_LIBRARIES
+    "-Wl,--start-group"
+    MKL::INTEL MKL::INTEL_THREAD MKL::CORE)
+  endif()
+endif()
+
+if(ENABLE_MPI)
+  mark_as_advanced(MKL_INCLUDE MKL_INTEL MKL_INTEL_THREAD MKL_CORE MKL_SCALAPACK MKL_BLACS_INTELMPI)
+else()
+  mark_as_advanced(MKL_INCLUDE MKL_INTEL MKL_INTEL_THREAD MKL_CORE)
+endif()
+
+endif() # MKL::MKL