MPI version

To proceed the installation of the MPI version, move to the directory 'source', and modify 'makefile' in 'source' to specify the compiler and libraries by CC, FC, and LIB. The default specification of CC, FC, and LIB in 'makefile' is as follows:

     MKLROOT = /opt/intel/mkl
     CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw
     FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp
     LIB= -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

CC and FC are the specification for C and FORTRAN compilers, respectively, and LIB is the specification for libraries which are linked. Although the specification of FC is not required up to and including Ver. 3.6, FC must be specified in Ver. 3.9 due to the introduction of the ELPA based parallel eigensolver [39]. The option '-Dnoomp' should be added under environment that OpenMP is not available. You need to set the CC, FC and LIB appropriately on your computer environment so that the compilation and linking can be properly performed and the executable file can be well optimized, while the specification largely depends on your computer environment. After specifying CC, FC and LIB appropriately, then install as follows:

     % make install
   

When the compilation is completed normally, then you can find the executable file 'openmx' in the directory 'work'. To make the execution of OpenMX efficient, you can change a compiler and compile options appropriate for your computer environment, which can generate an optimized executable file. Several examples for CC, FC and LIB can be found in 'makefile' in the directory 'source' for your convenience.