FHI-aims

Beta phase: DelftBlue software stack

To compile FHI-aims on DelftBlue:

1. Load Intel compilers modules:

   module load 2023r1
   module load intel/oneapi-all
   

2. Load cmake:

   module load cmake
   

3. Configure initial_cache.cmake:

   # Intel Compilers
   set(CMAKE_Fortran_COMPILER "mpiifort" CACHE STRING "" FORCE)
   set(CMAKE_Fortran_FLAGS "-O3 -ip -fp-model precise" CACHE STRING "" FORCE)
   set(Fortran_MIN_FLAGS "-O0 -fp-model precise" CACHE STRING "" FORCE)
   
   set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE)
   set(CMAKE_C_FLAGS "-O3 -ip -fp-model precise -std=gnu99" CACHE STRING "" FORCE)
   
   set(LIB_PATHS "/beegfs/apps/generic/intel/oneapi_2022.3/mkl/2022.2.0/lib/intel64" CACHE STRING "" FORCE)
   set(LIBS "mkl_intel_lp64 mkl_sequential mkl_core mkl_blacs_intelmpi_lp64 mkl_scalapack_lp64" CACHE STRING "" FORCE)
   
   set(USE_MPI ON CACHE BOOL "" FORCE)
   set(USE_SCALAPACK ON CACHE BOOL "" FORCE)
   set(USE_LIBXC ON CACHE BOOL "" FORCE)
   set(USE_HDF5 OFF CACHE BOOL "" FORCE)
   set(USE_RLSY ON CACHE BOOL "" FORCE)
   set(ELPA2_KERNEL "" CACHE STRING "Change to AVX/AVX2/AVX512 if running on Intel processors" FORCE)
   

4. Compile as usual:

   cmake -C initial_cache.cmake ..
   make -j 8
   make -j 8 vibrations