Tips for installation

Most problems in the installation of OpenMX are caused by the linking of ScaLAPACK and BLACS or its alternative. We would recommend users to link MKL in most cases. Examples on how to link them can be found in 'makefile' in the directory 'source'.

Also, we provide a couple of tips for the installation on popular platforms below. OpenMX requires C and FORTRAN compilers, ScaLAPACK and BLACS libraries, and FFTW3 library. In addition, as the C compiler is used for linking, the corresponding FORTRAN library of the compiler should be explicitly specified. Here we provide some sample settings for installation on platforms with several popular compilers and ScaLAPACK and BLACS libraries under an assumption that the FFT library is installed in /usr/local/fftw3/.

• Intel C and FORTRAN compilers (icc, ifort) and the MKL library for ScaLAPACK and BLACS

  MKLROOT = /opt/intel/mkl
  CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/usr/local/fftw3/include
  FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp
  LIB= -L/usr/local/fftw3/lib -lfftw3 \
  -L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 \
  -lmkl_intel_thread -lmkl_core -lmkl_blacs_open mpi_lp64 \
  -lmpi_usempif08 -lmpi_usempi_ignore_tkr \
  -lmpi_mpifh -liomp5 -lpthread -lm -ldl

• GNU C and FORTRAN compilers (gcc, g++, gfortran) and the MKL library for ScaLAPACK and BLACS

  MKLROOT=/opt/intel/mkl
  CC = mpicc -O3 -ffast-math -fopenmp -I/usr/local/fftw3/include -I/$MKLROOT/include
  FC = mpif90 -O3 -ffast-math -fopenmp -I/$MKLROOT/include
  LIB= -L/usr/local/fftw3/lib -lfftw3 \
  -L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 \
  -lmkl_intel_thread -lmkl_core -lmkl_blacs_open mpi_lp64 \
  -lmpi_usempif08 -lmpi_usempi_ignore_tkr \
  -lmpi_mpifh -liomp5 -lpthread -lm -ldl

• GNU C and FORTRAN compilers (gcc, g++, gfortran) and ScaLAPACK and BLACS

  CC = mpicc -O3 -ffast-math -fopenmp -Dkcomp -I/usr/local/include -I/home/ytl/openmpi-3.0.1/ompi/include
  FC = mpif90 -O3 -ffast-math -fopenmp -Dkcomp -I/home/ytl/openmpi-3.0.1/ompi/include
  LIB= -L/usr/local/lib -lfftw3 -L/home/ytl/openmpi-3.0.1/ompi -lmpi -lmpi_mpifh \
  -L/home/ytl/Packages/lapack-3.7.0 -llapack -lrefblas -lgfortran

• FUJITSU compilers on FX100 machines

  CC = mpifccpx -Kfast -Dnosse -Dkcomp
  FC = mpifrtpx -Kfast -Dkcomp
  LIB = -lfftw3 -SCALAPACK -SSL2BLAMP
  

Other combinations of the compiler and ScaLAPACK and BLACS libraries can be done in the same fashion. The following commands can be used to show information about the compiler (Intel, PGI, GNU, etc.) used by MPI.

      %mpicc -compile-info (with MPICH)
      %mpicc -help  (with OpenMPI)

In some cases, the location of the FORTRAN library is unknown to the C compiler, resulting in the following link errors:

      /usr/bin/ld: cannot find -lifcore

with the Intel compiler,

      /usr/bin/ld: cannot find -lpgf90

with the PGI compiler, or

     -lpgf90_rpm1, -lpgf902, -lpgf90rtl, -lpgftnrtl

as the "-pgf90libs" flag is just a shortcut for them,

      /usr/bin/ld: cannot find -lgfortran

with the GNU compiler.

To solve this link-time problem, the location of the FORTRAN library must be explicitly specified as follows. First, the location of the FORTRAN compiler can be identified with the following commands.

      %which ifort (with the Intel compiler)
      /opt/intel/fce/10.0.026/bin/ifort

      %which pgf90 (with the PGI compiler)
      /opt/pgi/linux86-64/7.0/bin/pgf90

      %which gfortran (with the GNU compiler)
      /usr/bin/gfortran

Then, the location of the FORTRAN library usually resides in /lib of the parent folder of /bin, and must be specified in LIB such as

     LIB= ... -L/opt/intel/fce/10.0.026/lib -lifcore (with the Intel compiler)
     LIB= ... -L/opt/pgi/linux86-64/7.0/lib -pgf90libs (with the PGI compiler)
     LIB= ... -L/usr/lib -lgfortran (with the GNU compiler)

As for the Intel Math Kernel Library, you may use the folowing website: Intel速 Math Kernel Library Link Line Advisor

     https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

which gives us a suggestion for linking of libraries and compiler options.