error in cluster running

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    • #1021
      Anonymous

        Hello, I am running the protein docking task in cluster, but failed. here is my related files:


        run.sh



        #!/bin/tcsh
        #PBS -l walltime=180:00:00 nodes=2
        #PBS -N Rosetta_Job
        # Batch-submission script for OpenPBS system

        module load rosetta

        cd /home/users/test

        mpiexec -np 32 /opt/rosetta/rosetta_latest/bin/docking_protocol.linuxgccrelease @flags > log &


        flags



        -in
        -file
        -s input.pdb
        # the input file should have two single, complete chains A and B
        # for Ab molecules (with L+H chains) use -docking::partners flag below
        -path
        -database /opt/rosetta/rosetta_database
        # customize this to point to your installation directory
        -docking
        #-randomize1
        # rotates partner1 (chain A) before docking proteins together
        -randomize2
        # rotates partner2 (chain B) before docking proteins together
        #-partners
        # defines docking partners by ChainID; see manual
        -out
        -nstruct 3000
        # this should be set to a large number for effective sampling
        -mute core.util.prof
        # reduces copious output, without overdoing as with -mute all
        -file
        -o dock_output
        # scorefile will be named dock_output.sc (or .fasc for fullatom)
        #-fullatom
        # fullatom is commented out for fast low-res "centroid mode" run

        And here is the log file


        log



        ERROR: Unable to open file: .//outdir_10/input_0014.pdb

        ERROR:: Exit from: src/protocols/jobdist/JobDistributors.hh line: 1021

        ERROR: Unable to open file: .//outdir_1/input_0001.pdb

        ERROR:: Exit from: src/protocols/jobdist/JobDistributors.hh line: 1021


        mpiexec has exited due to process rank 10 with PID 27348 on
        node halo2 exiting without calling "finalize". This may
        have caused other processes in the application to be
        terminated by signals sent by mpiexec (as reported here).


      • #6021
        Anonymous

          Do all of the appropriate ./outdir_*/ directories exist for all of the machines which are running the jobs? While Rosetta will create an output file if it doesn’t exist, I don’t believe that it will create an output *directory* if it doesn’t exist. (From the code: “/// Requires that outdir_{0..(nprocs-1)} exist” )

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