Our local cluster has recently ,finallly, helped me to get the mpi Rosetta version installed.
RosettaDock seems to be working though I get some error messages. None of which i observe on my local computer.
Created 6242 residue types
Number of residue types is greater than MAX_RESIDUE_TYPES. Rerun with -override_rsd_type_limit. Or if you have introduced a bunch of patches, consider declaring only the ones you want to use at the top of your app (with the options) with the command option[ chemical::include_patches ].push_back( ... ).
Can it create an issue to pass the " -override_rsd_type_limit" flag and why is this happening on the mpi and not rosetta3.5?
protocols.docking.DockMCMProtocol: in DockMCMProtocol.apply
basic.io.database: Database file opened: scoring/score_functions/disulfides/fa_SS_distance_score
core.pack.dunbrack: cannot find binary dunbrack library under name /appl/rosetta/2014.20.56383.mpi/database/rotamer/bbdep02.May.sortlib.Dunbrack02.lib.bin
core.pack.dunbrack: Dunbrack library took 5.51 seconds to load from ASCII
core.pack.dunbrack: Random tempname will be: /appl/rosetta/2014.20.56383.mpi/database/4dun02_binary
core.pack.dunbrack: Opening file /appl/rosetta/2014.20.56383.mpi/database/4dun02_binary for output.
core.pack.dunbrack: Unable to open temporary file in rosetta database for writing the binary version of the Dunbrack02 library.
protocols.docking.DockMCMProtocol: Using the DockingTaskFactory.
core.pack.rotamer_set.UnboundRotamersOperation: Adding 'unbound' rotamers from /zhome/b8/e/66822/1ijk_nosaxs/1IJK_unbound2_re.pdb
From this I gather that Rosetta cannot write temporary files to the place it is installed. As I understand from the technician this is not really an issue as she wrote the following:
"However, it tries to write it in the subdirectory of the installation directory, as you noticed, and this is not allowed on a shared system as ours.
However, it it fails, as in this case, this should not give any error, but just a add a certain slowing down to your calculation.
It should be possible to tell the program not to try to write/read this file with the option -no_binary_dunlib"
Is she correct on this issue or do we need to set it up in some other way?
My main issue is of course that I can be sure that Rosetta performs exactly as on my local computer.