OpenMP/MPI version

To generate the OpenMP/MPI hybrid parallelized version, only thing you have to do is to specify CC and LIB in the makefile in 'source'. To proceed the installation of the OpenMP/MPI version, move to the directory, 'source', and specify CC and LIB in the makefile, for example, as follows:
For icc

     CC    = mpicc -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
     LIB   = -L/usr/local/lib -lfftw3 -llapack -lblas -lg2c -static

Of course, the specification depends on your computer environment. Also, it is noted that older versions of icc and pgcc do not support the compiler option for OpenMP. After specifying CC 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 computational environment, which can generate an optimized executable file. It should be mentioned that the compilation of only OpenMP without MPI is also possible.