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DockingProtocol mover ensemble error

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DockingProtocol mover ensemble error
#1

Hi all,

I would like to know if the mover DockingProtocol allows the use of ensemble for running docking with RosettaScripts.

I have an ensemble for both protein partners and I have used the flags -ensemble1 and -ensemble2.

If I use the DockingProtocol mover (script file test1.xml attached) aparently it does not turn ON the ensemble flag and I get an unexplained error:

 

...

protocols.docking.DockingLowRes: ////////////////////////////////////////////////////////////////////////////////

protocols.docking.DockingLowRes: ///                       Docking Low Res Protocol                           ///

protocols.docking.DockingLowRes: ///                                                                          ///

protocols.docking.DockingLowRes: /// Centroid Inner Cycles: 50                                                ///

protocols.docking.DockingLowRes: /// Centroid Outer Cycles: 10                                                ///

protocols.docking.DockingLowRes: /// Scorefunction:                                                           ///

protocols.docking.DockingLowRes: ScoreFunction::show():

...

protocols.docking.DockingLowRes: 

protocols.docking.DockingLowRes: 

protocols.docking.DockingLowRes: ////////////////////////////////////////////////////////////////////////////////

protocols.docking.DockingLowRes: /// Ensemble 1: off                                                            ///

protocols.docking.DockingLowRes: /// Ensemble 2: off                                                            ///

protocols.docking.DockingLowRes: ::::::::::::::::::Centroid Rigid Body Adaptive:::::::::::::::::::

Segmentation fault: 11

 

But if I switch to the Docking mover (script file test2.xml attached) the ensemble are turned ON but then I get another error :

 

...

protocols.docking.DockingLowRes: ////////////////////////////////////////////////////////////////////////////////

protocols.docking.DockingLowRes: ///                       Docking Low Res Protocol                           ///

protocols.docking.DockingLowRes: ///                                                                          ///

protocols.docking.DockingLowRes: /// Centroid Inner Cycles: 50                                                ///

protocols.docking.DockingLowRes: /// Centroid Outer Cycles: 10                                                ///

protocols.docking.DockingLowRes: /// Scorefunction:                                                           ///

...

protocols.docking.DockingLowRes: 

protocols.docking.DockingLowRes: 

protocols.docking.DockingLowRes: ////////////////////////////////////////////////////////////////////////////////

protocols.docking.DockingLowRes: /// Ensemble 1: on                                                           ///

protocols.docking.DockingLowRes: /// Ensemble 2: on                                                           ///

protocols.docking.DockingLowRes: ::::::::::::::::::Centroid Rigid Body Adaptive:::::::::::::::::::

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 8

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 8

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 3

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 5

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 3

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 6

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 4

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 10

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 3

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 7

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 6

...

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 10

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 1

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 8

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 10

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 9

protocols.docking.ConformerSwitchMover: Switching partner with conformer: 6

protocols.TrialMover: Acceptance rate: 0

protocols.docking.DockingProtocol:  Scoretype: interchain_contact score: 12, cutoff: 9.99

protocols.docking.DockingProtocol:  Scoretype: interchain_vdw score: 0, cutoff: 1

protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================

protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================

protocols.rosetta_scripts.ParsedProtocol: Mover Docking reports failure!

protocols.jd2.JobDistributor: [ WARNING ] complex.prepack_0001 reported failure 1 times and will no longer retry (permanent failure)

protocols.jd2.JobDistributor: no more batches to process... 

protocols.jd2.JobDistributor: 1 jobs considered, 1 jobs attempted in 71 seconds

Error: [ ERROR ] Exception caught by rosetta_scripts application:1 jobs failed; check output for error messages

Error: [ ERROR ] 

...

 

So my question is if it is possible to use ensemble with the DockingProtocol mover. I have used all prepacked structures and the same flag for both runs.

 

I'm attaching both xml files , the log files and the flags used.

 

Thanks in advance,

Danilo.

 

 

AttachmentSize
test1.xml_.txt1.21 KB
test1.log18.52 KB
test2.xml_.txt1.15 KB
Category: 
Post Situation: 
Tue, 2018-10-16 08:32
dfcoelho

Attaching test2.log and flags files.

File attachments: 
Tue, 2018-10-16 08:34
dfcoelho