Error log |
One of Aggrescan3D modules (CABS) encountered an error.
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[INFO] Logger: Verbosity set to: 4 - [DEBUG] (00:00:07)
[WARNING] JOB: /home/shared_halny/CABSservices/AGRESCAN2/playground/53d8f142ac296de/CABS_s
im already exists. Output data will be overwritten. (00:00:07)
[DEBUG] Protein: Preparing the complex (00:00:07)
[DEBUG] PDB: Creating Pdb object from input.pdb (00:00:07)
[DEBUG] PDB: Processing input.pdb (00:00:07)
[DEBUG] PDB: Removing alternative locations from input.pdb (00:00:07)
[DEBUG] PDB: Removing water molecules from input.pdb (00:00:07)
[DEBUG] PDB: Scanning input.pdb for non-standard amino acids (00:00:07)
[DEBUG] PDB: Removing heteroatoms from input.pdb (00:00:07)
[DEBUG] PDB: Selecting [name CA] from input.pdb (00:00:07)
[INFO] Protein: Loading input.pdb as input protein (00:00:07)
[DEBUG] PDB: Running DSSP (00:00:07)
[DEBUG] PDB: DSSP successful (00:00:07)
[OUT FILES] Logger: Saving DSSP output to /home/shared_halny/CABSservices/AGRESCAN2/playground/
53d8f142ac296de/CABS_sim/output_data/DSSP_output_input.txt (00:00:07)
[WARNING] Protein: Could not read weights file: gauss (00:00:07)
[WARNING] Protein: Using default weights(1.0) for all atoms. (00:00:07)
[DEBUG] Protein: Complex successfully created (00:00:07)
[INFO] CABS: Setting up CABS simulation. (00:00:07)
[DEBUG] CABS: Loading structures... (00:00:07)
[DEBUG] CABS: Loading restraints... (00:00:07)
[DEBUG] CABS: Building exe... (00:00:07)
[WARNING] CABS: Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL (00:00:37)
[DEBUG] JOB: Loading trajectories from the CABS run (00:00:37)
[CRITICAL] CABSflex: Dynamic Kabsch did not converge in 100 steps. Dynamic Kabsch did not
converge in 100 steps.: Dynamic Kabsch did not converge in 100 steps. (00:00:41)
Traceback (most recent call last):
File "/home/shared_halny/CABSservices/CABS/__main__.py", line 55, in run
job.run()
File "/shared/CABSservices/CABS/job.py", line 180, in run
self.load_output(file_traf, file_seq)
File "/shared/CABSservices/CABS/job.py", line 713, in load_output
ret = super(FlexTask, self).load_output(*args, **kwargs)
File "/shared/CABSservices/CABS/job.py", line 407, in load_output
self.trajectory.superimpose_to(ic_stc, tt_stc)
File "/shared/CABSservices/CABS/trajectory.py", line 264, in superimpose_to
rmsd, rot, t_com, q_com = utils.dynamic_kabsch(target, query)
File "/shared/CABSservices/CABS/utils.py", line 843, in dynamic_kabsch
raise Exception('Dynamic Kabsch did not converge in %i steps.' % GAUSS_MAX_ITER)
Exception: Dynamic Kabsch did not converge in 100 steps.
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