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FHI-aims

Beta phase: DelftBlue software stack

To compile FHI-aims on DelftBlue:

  1. Load Intel compilers modules: 
    module load 2022r2
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 "/mnt/shared/apps/generic/intel/oneapi/mkl/2022.0.2/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

Older software stacks

Beta phase

To compile FHI-aims on DelftBlue (07-04-2022; beta-phase software stack):

  1. Load Intel compilers modules: 
    module use /mnt/shared/apps/modulefiles
module load 2022r1
module load intel/oneapi-all
  2. Load cmake: 
    module load compute
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 "/mnt/shared/apps/generic/intel/oneapi/mkl/2022.0.2/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

pre-Beta phase: DelftBlue software stack

To compile FHI-aims on DelftBlue (01-04-2022; pre-beta-phase software stack):

  1. Load Intel compilers modules: 
    module use /mnt/shared/apps/modulefiles
module load 2022r1
module load intel/oneapi
module load compiler/2022.0.2
module load mkl/2022.0.2
module load mpi/2021.5.1
  2. Load cmake: 
    module load compute
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 "/mnt/shared/apps/generic/intel/oneapi/mkl/2022.0.2/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

Alpha phase: Vendor software stack

To compile FHI-aims on DelftBlue (17-03-2022; alpha-phase software stack):

  1. Load Intel compilers module: 
    . /cm/shared/intel/bin/compilervars.sh -arch intel64 -platform linux
  2. Enable local binary of cmake: 
    export PATH="/mnt/shared/home/dpalagin/tools/cmake/cmake-3.22.3-linux-x86_64/bin:$PATH"
  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 "/cm/shared/intel/compilers_and_libraries_2020.4.304/linux/mkl/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