added MKL support

cmake/CMakeLists.txt

@@ -117,14 +117,21 @@ endif()
 
 if(ENABLE_KSPACE)
   find_package(FFTW3)
+  find_package(MKL)
   if(FFTW3_FOUND)
     add_definitions(-DFFT_FFTW3)
     include_directories(${FFTW3_INCLUDE_DIRS})
     list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES})
+  elseif(MKL_FOUND)
+    add_definitions(-DFFT_MKL)
+    include_directories(${MKL_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
   endif()
   set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT")
   set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY)
-  add_definitions(-D${PACK_OPTIMIZATION})
+  if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY")
+    add_definitions(-D${PACK_OPTIMIZATION})
+  endif()
 endif()
 
 if(ENABLE_MISC)

cmake/Modules/FindMKL.cmake

@@ -0,0 +1,22 @@
+# - Find mkl
+# Find the native MKL headers and libraries.
+#
+#  MKL_INCLUDE_DIRS - where to find mkl.h, etc.
+#  MKL_LIBRARIES    - List of libraries when using mkl.
+#  MKL_FOUND        - True if mkl found.
+#
+
+find_path(MKL_INCLUDE_DIR mkl_dfti.h HINTS $ENV{MKLROOT}/include)
+
+find_library(MKL_LIBRARY NAMES mkl_rt HINTS $ENV{MKLROOT}/lib $ENV{MKLROOT}/lib/intel64)
+
+set(MKL_LIBRARIES ${MKL_LIBRARY})
+set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR})
+
+include(FindPackageHandleStandardArgs)
+# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE
+# if all listed variables are TRUE
+
+find_package_handle_standard_args(MKL DEFAULT_MSG MKL_LIBRARY MKL_INCLUDE_DIR)
+
+mark_as_advanced(MKL_INCLUDE_DIR MKL_LIBRARY )