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Compiling Rosetta with MPI, site.settings, Ubuntu

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Compiling Rosetta with MPI, site.settings, Ubuntu

Hello everybody,

I want to setup Rosetta with MPI support.

"./ bin mode=release extras=mpi -j2"


scons: Reading SConscript files ...
Traceback (most recent call last):
  File "/home/schmue/rosetta/rosetta_bin/main/source/SConstruct", line 149, in main
    build = SConscript("tools/build/")
  File "/home/schmue/rosetta/rosetta_bin/main/source/external/scons-local/scons-local-3.0.4/SCons/Script/", line 667, in __call__
    return method(*args, **kw)
  File "/home/schmue/rosetta/rosetta_bin/main/source/external/scons-local/scons-local-3.0.4/SCons/Script/", line 604, in SConscript
    return _SConscript(self.fs, *files, **subst_kw)
  File "/home/schmue/rosetta/rosetta_bin/main/source/external/scons-local/scons-local-3.0.4/SCons/Script/", line 285, in _SConscript
  File "/home/schmue/rosetta/rosetta_bin/main/source/tools/build/", line 451, in <module>
    build = setup()
  File "/home/schmue/rosetta/rosetta_bin/main/source/tools/build/", line 441, in setup
    build.options_requested, build.options = setup_build_options()
  File "/home/schmue/rosetta/rosetta_bin/main/source/tools/build/", line 109, in setup_build_options
    naive_settings = setup_build_settings(requested)
  File "/home/schmue/rosetta/rosetta_bin/main/source/tools/build/", line 232, in setup_build_settings
    site = Settings.load("site.settings", "settings")
  File "/home/schmue/rosetta/rosetta_bin/main/source/tools/build/", line 131, in load
    exec(compile(open(file).read(), file, 'exec'), settings)
  File "site.settings", line 27, in <module>
  File "/usr/lib/python2.7/", line 40, in __getitem__
    raise KeyError(key)
KeyError: 'INCLUDE'
scons: done reading SConscript files.
scons: Building targets ...
scons: `bin' is up to date.
scons: done building targets.


I think that site.settings file is not suitable for my local system. I just copied the site.settings.topsail like it's said in the tutorial.

I don't know what the correct syntax and directories for libraries and headers are. Can someone help?

I am using default Ubuntu 18.04 and installed MPI by just "sudo apt-get install libopenmpi-dev".

My goal is to test MPI-Rosetta on a 4core-pc to run it on a bigger cluster in the future.

Post Situation: 
Thu, 2020-06-11 08:10

The site.settings.topsail file assumes that the path to the MPI library headers are in the INCLUDE environment variable.

You might want to try the site.settings.release file instead of the site.settings.topsail file. It's slightly more general, and will be more robust to not having the INCLUDE environment variable.  (That said, if you don't have the path to the MPI library headers in the standard seach paths, this approach will fail, and you'll need to add them to the INCLUDE variable.)


Thu, 2020-07-09 09:52