Parallel installation of Rosetta3.2 with MPI

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    • #911

        Hi ALL,

        I want to install a parallel version of Rosetta3.2 (Abinitiorelax / relax etc.) using MPI. I find some people have already done so and using it. Can someone please tell me the steps/options with which I need to install the parallel version of Rosetta3.2.
        Thanks a lot in advance.



      • #5581

          A) Install MPI.

          B) Make sure that the mpi compilers (mpicc?) are in the path visible to SCons; if they don’t install to the standard place that the normal user can see, then you can try going into rosetta_source/tools/build and copying the file “site.settings.topsail” to the file “site.settings”; this causes SCons to look in more places for compilers.

          C) add “extras=mpi” to your compile command line.

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