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Problem with Parallel installation of Rosetta3.2

Hi ALL,

I am trying to install the parallel version of Rosetta3.2 with the command, scons bin mode=release extras=mpi
However I am getting the following error:

---------------------------------------------------------------------------------------------------------------------------------------------------------------------------
scons: Building targets ...

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Remote access to Rosetta on Blue Gene or another HPC system?

Is there a parallel version of the Rosetta suite (for example, on Blue Gene) available to the general research community anywhere? My local supercomputer network (SHARCNET in Ontario, Canada) does not have Rosetta installed so I am wondering whether I can access it elsewhere? If not, are there instructions available for doing HPC installations?

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Rosetta-Holes Scoring Function

I have been trying to use the scoring function to calculate the rosetta-holes score for a pdb file (Initially I am using the pdb provided in the scoring demo). I keep getting an error related to reading the input file. I think this is the input that is passed to DAlphaBall, but it might be some other problem I am unaware of. I am using the following command:

score_jd2.linuxgccrelease -s test_in.pdb -score:weights holesscore -database ../../../rosetta_database/ -holes:dalphaball "pathToDAlphaBallExe"

and I get the following error (repeated for 10 tries):

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Parallel installation of Rosetta3.2 with MPI

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.

Regards,

Anirban

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install rosetta problems

Hi,
I am trying install rosetta on the fedora system,with gcc 4.1.2 and scons 2.0.1. But I encountered a problem while I install with the command:scons bin mode=release.
there are two warnings that always repeat again and again, I do not know how to solve this problem.
scons: warning: The build_dir keyword has been deprecated; use the variant_dir keyword instead.
File "/xtal_programs/rosetta3.2.1/rosetta_source/SConscript", line 40, in

scons: warning: No hashlib or MD5 module available, CacheDir() not supported

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Pyrosetta 2.0 - Dunbrak library binary not loading - strange repacking score

All,

I am getting large energy increases when repacking a protein using v2.0 of PyRosetta.ScientificLinux64bit (I'm running RHEL5.5_64, Python 2.66)

1st issue On init(), I recieve:


basic.io.database: Database file opened: .../minirosetta_database/Rama_smooth_dyn.dat_ss_6.4
core.chemical.ResidueTypeSet: Finished initializing fa_standard residue type set. Created 7533 residue types
core.pack.task: Packer task: initialize from command line()
Warning: Unable to locate database file Dunbrack02.lib.bin

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Generate structural fragments

Hello everyone,when I run "/rosetta/fragments/nnmake/make_fragments.pl -nopsipred -nosam -nojufo -noprof -verbose trhl2.fasta",I got the error follow:
[root@localhost input]# /rosetta/fragments/nnmake/make_fragments.pl -nopsipred -nosam -nojufo -noprof -verbose trhl2.fasta
Run options:
be verbose.
don't run psipred.
don't run prof.
don't run jufo.
don't run sam.
FILENAME: trhl2.fasta
no id specified. parse filename instead.
INTERMEDIATE: trhl2.fasta
ID: trhl CHAIN: 2
Warning: can't find executable file /work/chu/src/shareware/psipred/bin/psipred!

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abinitio - is there a way to limit number of CPU cores the program uses?

So the lab I'm working in has access to a 16 core server but we were told to use no more than 8 cores for any one application. So I was wondering if there is a way to limit the number of cores that abinitio uses while it runs its folding simulations? I looked through the help but didn't see anything that looked like it was what I'm looking for. Thanks for the help.

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