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- This topic has 1 reply, 2 voices, and was last updated 13 years, 1 month ago by Anonymous.
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September 5, 2011 at 7:24 am #1021Anonymous
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 systemmodule 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 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.pdbERROR:: 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).
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September 5, 2011 at 6:10 pm #6021Anonymous
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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