OpenMP/MPI version

To generate the OpenMP/MPI hybrid version, all you have to do is to include a compiler option for OpenMP parallelization for CC and FC in 'makefile' in the directory 'source'. To proceed the installation of the OpenMP/MPI version, move to the directory 'source', and specify CC, FC and LIB in 'makefile', for example, as follows:
For icc

     CC    = mpicc -openmp -O3 -I/usr/local/include
     FC    = mpif90 -openmp -O3 -I/usr/local/include
     LIB   = -L/usr/local/lib -lfftw3 -llapack -lblas -lg2c -static

For pgcc

     CC    = mpicc -mp -O3 -I/usr/local/include
     FC    = mpif90 -mp -O3 -I/usr/local/include
     LIB   = -L/usr/local/lib -lfftw3 -llapack -lblas -lg2c -static

The compiler option for OpenMP depends on compiler. Also, it is noted that older versions of icc and pgcc do not support the compiler option for OpenMP. 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.