A..2.3 Configuration

Once the distribution has been unpacked, change to the Molpro directory that has been created. Having changed to the Molpro directory, you should check that the directory containing the Fortran compiler you want to use is in your PATH. Then run the command

./configure

which creates the file CONFIG. This file contains machine-dependent parameters, such as compiler options. Normally CONFIG will not need changing, but you should at the least examine it, and change any configuration parameters which you deem necessary. Any changes made to CONFIG will be lost next time ./configure is invoked, so it is best to supply as many of these as possible via the command line.

The configure procedure may be given command line options, and, some commonly used options include:

  1. In the case of building for parallel execution, the option --enable-mpp must be given on the command line. This enables both mpp and mppx parallelism; for the distinction between these two parallelism modes, please refer to the user manual, section 2. The option --enable-mpp must be set to the location of the Global Arrays library directory or the MPI-2 library include directory.

    For the case of using the Global Arrays toolkit, one example can be

    ./configure --enable-mpp=/usr/local/ga-install/lib
    

    If using a Global Arrays build with an MPI library the appropriate MPI executable should appear first in PATH when more than one is available.

    Queries regarding Global Arrays installations should be sent directly to the Global Arrays team, any Molpro related queries will assume a fully functional Global Arrays suite with all internal tests run successfully.

    For the case of using the MPI-2 library, one example can be

    ./configure --enable-mpp=/usr/local/mpich2-install/include
    

    and the directory should contain file mpi.h. Please ensure the built-in or freshly built MPI-2 library fully supports MPI-2 standard and works properly.

    For desktop or single node installations, there are a series of options prefixed with auto which build any prerequisites, and can be passed to --enable-mpp, eg.

    ./configure --enable-mpp=auto-ga-mpich
    

  2. For good performance it is important to use appropriate BLAS libraries; in particular, a fast implementation of the matrix multiplication dgemm is very important for MOLPRO. Therefore you should use a system tuned BLAS library whenever available.

    MOLPRO will automatically detect the most appropriate BLAS library in many cases. In certain cases, in particular when the BLAS library is installed in a non-default location, configure should be directed to the appropriate directory with:

    ./configure --with-blas-path=/path/to/lib/dir
    

  3. The Molpro installation directory can be given with --prefix.

molpro@molpro.net 2019-07-16