Discussion group for the ARIA software

["David Morgan" <david.m.morgan AT ndsu.edu>]

Good afternoon,

On ARIAWeb, I am attempting to use a crystal structure of my sequence as an
initial structure for minimization.

The structure calculation job fails with the output shown below. Note that a
run identical in every way except not implementing the pdb file containing the
crystal structure succeeds.

Please advise?

Thank you,

David Morgan
Colbert Laboratory
North Dakota State University
Fargo ND USA

stdout:
ARIA_7/
ARIA_7/memops/
ARIA_7/memops/Implementation/
ARIA_7/memops/Implementation/ARIA_7.xml
ARIA_7/memops/.DS_Store
ARIA_7/.1.py.swp
ARIA_7/1.py
ARIA_7/PupBNTSD4ARIA.pdb
ARIA_7/2.py
ARIA_7/PupB_bound_xr_structure.pdb
ARIA_7/0.py
ARIA_7/ccp/
ARIA_7/ccp/._.DS_Store
ARIA_7/ccp/nmr/
ARIA_7/ccp/nmr/._.DS_Store
ARIA_7/ccp/nmr/Nmr/
ARIA_7/ccp/nmr/Nmr/PupBSD+PupBSD_Jaime_2013-09-14-14-27-18-364_00001.xml
ARIA_7/ccp/nmr/Nmr/PupBSD+PupBSD_Jaime_2013-09-14-14-27-18-364_00001.xml.bak
ARIA_7/ccp/nmr/NmrEntry/
ARIA_7/ccp/nmr/NmrEntry/PupBSD+PupBSD_Jaime_2014-01-24-17-16-56-710_00001.xml
ARIA_7/ccp/nmr/NmrEntry/PupBSD+PupBSD_Jaime_2014-01-24-17-16-56-
710_00001.xml.bak
ARIA_7/ccp/nmr/NmrCalc/
ARIA_7/ccp/nmr/NmrCalc/PupBSD+ARIA+PupBSD_Jaime_2014-01-24-18-06-28-
122_00001.xml
ARIA_7/ccp/nmr/NmrConstraint/
ARIA_7/ccp/nmr/NmrConstraint/2+PupBSD_ccpnGridRun_Jaime_2014-02-14-21-28-58-
445_00001.xml.bak
ARIA_7/ccp/nmr/NmrConstraint/1+PupBSD_Jaime_2014-02-14-15-05-14-
343_00001.xml.bak
ARIA_7/ccp/nmr/NmrConstraint/3+Jaimes_4_gridRun_gridRun_9_dmorgan_2022-03-09-
13-55-50-543_00001.xml
ARIA_7/ccp/nmr/NmrConstraint/3+Jaimes_4_gridRun_gridRun_9_dmorgan_2022-03-09-
13-55-50-543_00001.xml.bak
ARIA_7/ccp/nmr/.DS_Store
ARIA_7/ccp/molecule/
ARIA_7/ccp/molecule/MolStructure/
ARIA_7/ccp/molecule/MolStructure/_ccp_molecule_MolSystem_MolSystem___PupBSD___
+1+PupBSD_ccpnGridRun_Jaime_2014-02-14-21-28-56-156_00001.xml.bak
ARIA_7/ccp/molecule/MolStructure/_ccp_molecule_MolSystem_MolSystem___PupBSD___
+1+ARIA_7_dmorgan_2022-05-25-13-41-54-389_00001.xml
ARIA_7/ccp/molecule/MolSystem/
ARIA_7/ccp/molecule/MolSystem/PupBSD+PupBSD_Jaime_2014-01-06-14-09-00-
376_00001.xml.bak
ARIA_7/ccp/molecule/MolSystem/MS1+PupBSD_Jaime_2013-09-18-17-49-05-
852_00001.xml.bak
ARIA_7/ccp/molecule/MolSystem/PupBSD+PupBSD_Jaime_2014-01-06-14-09-00-
376_00001.xml
ARIA_7/ccp/molecule/Molecule/
ARIA_7/ccp/molecule/Molecule/PupBSD+PupBSD_Jaime_2013-09-18-17-49-03-
812_00001.xml.bak
ARIA_7/ccp/molecule/Molecule/PupBSD+PupBSD_Jaime_2013-09-18-17-49-03-
812_00001.xml
ARIA_7/ccp/molecule/Validation/
ARIA_7/ccp/molecule/Validation/
RMSD_PupBSD_ccpnGridRun_Jaime_2014_02_14_21_28_56_156_00001+PupBSD_ccpnGridRun_Jaime_2014-
02-14-16-31-41-251_00001.xml.bak
ARIA_7/ccp/molecule/Validation/
RMSD_PupBSD_ccpnGridRun_Jaime_2014_02_14_21_28_56_156_00001+PupBSD_ccpnGridRun_Jaime_2014-
02-14-16-31-41-251_00001.xml
ARIA_7/ccp/general/
ARIA_7/ccp/general/DataLocation/
ARIA_7/ccp/general/DataLocation/PupBSD+PupBSD_Jaime_2013-09-18-16-34-39-
045_00001.xml.bak
ARIA_7/ccp/general/DataLocation/PupBSD+PupBSD_Jaime_2013-09-18-16-34-39-
045_00001.xml
ARIA_7/ccp/general/Instrument/
ARIA_7/ccp/general/Instrument/PupBSD+PupBSD_Jaime_2013-09-14-14-27-18-
287_00001.xml
ARIA_7/ccp/general/Instrument/PupBSD+PupBSD_Jaime_2013-09-14-14-27-18-
287_00001.xml.bak
ARIA_7/ccp/general/KeywordDefinition/
ARIA_7/ccp/general/KeywordDefinition/RMSD+PupBSD_ccpnGridRun_Jaime_2014-02-14-
16-31-41-251_00002.xml
ARIA_7/ccp/general/KeywordDefinition/RMSD+PupBSD_ccpnGridRun_Jaime_2014-02-14-
16-31-41-251_00002.xml.bak
ARIA_7/ccp/general/Method/
ARIA_7/ccp/general/Method/PupBSD+PupBSD_Jaime_2013-09-14-14-27-18-
618_00001.xml
ARIA_7/ccp/general/Method/PupBSD+PupBSD_Jaime_2013-09-14-14-27-18-
618_00001.xml.bak
ARIA_7/ccp/.DS_Store
ARIA_7/out
ARIA_7/PupB_bound_xr_structure_orig.pdb
ARIA_7/out2
ARIA_7/ccpnmr/
ARIA_7/ccpnmr/Analysis/
ARIA_7/ccpnmr/Analysis/PupBSD+PupBSD_Jaime_2013-09-14-14-27-18-
467_00001.xml.bak
ARIA_7/ccpnmr/Analysis/PupBSD+PupBSD_Jaime_2013-09-14-14-27-18-467_00001.xml
ARIA_7/ccpnmr/._.DS_Store
ARIA_7/ccpnmr/NameMapping/
ARIA_7/ccpnmr/NameMapping/PupBSD+PupBSD_Jaime_2014-01-24-17-16-56-
936_00001.xml
ARIA_7/ccpnmr/NameMapping/PupBSD+PupBSD_Jaime_2014-01-24-17-16-56-
936_00001.xml.bak
ARIA_7/ccpnmr/.DS_Store
ARIA_7/3.py
ARIA_7/.PupB_bound_xr_structure.pdb.swp
ARIA_7/.DS_Store
ARIA_7/atoms.txt
ARIA_7/11.py
ARIA_7/out1
ARIA_7/10.py
ARIA_7/PupBNTSD4ARIA.pdb.README
ARIA_7/cambridge/
ARIA_7/cambridge/._.DS_Store
ARIA_7/cambridge/Dangle/
ARIA_7/cambridge/Dangle/Run2+Jaimes_4_gridRun_gridRun_9_dmorgan_2022-03-10-14-
00-18-749_00001.xml
ARIA_7/cambridge/Dangle/Run2/
ARIA_7/cambridge/Dangle/Run2/A/
ARIA_7/cambridge/Dangle/Run2/A/danglePred.txt
ARIA_7/cambridge/Dangle/Run2/A/dangle_cs.inp
ARIA_7/cambridge/Dangle/Dangle3/
ARIA_7/cambridge/Dangle/Dangle3/A/
ARIA_7/cambridge/Dangle/Dangle3/A/danglePred.txt
ARIA_7/cambridge/Dangle/Dangle3/A/dangle_cs.inp
ARIA_7/cambridge/Dangle/Run1+PupBSD_Jaime_2014-01-24-17-18-45-031_00001.xml
ARIA_7/cambridge/Dangle/Dangle3+ARIA_1_dmorgan_2022-03-16-18-01-56-
592_00001.xml
ARIA_7/cambridge/Dangle/Run1+PupBSD_Jaime_2014-01-24-17-18-45-
031_00001.xml.bak
ARIA_7/cambridge/.DS_Store

ARIA Version 2.3.2. Authors: Benjamin Bardiaux, Michael Habeck, Jens Linge,
Therese Malliavin, Sean O'Donoghue, Wolfgang Rieping, and Michael Nilges.

If you use this software, please quote the following reference(s):

Rieping W., Habeck M., Bardiaux B., Bernard A., Malliavin T.E.,
Nilges M.(2007) ARIA2: automated NOE assignment and data integration in NMR
structure calculation. Bioinformatics 23:381-382


Loading project "dataset_5245732.dat"...
Setting-up /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/database/files/
005/245/dataset_5245732.dat (run: 1)
WARNING [Project]: Project path "/pasteur/zeus/projets/p00/galaxy-prod/
                   galaxy-dist/database/job_working_directory/002/451/2451801/
                   working" does already exist.
MESSAGE [Project]: Protocols copied.
MESSAGE [Project]: Directory tree created.
MESSAGE [Project]: Copying data files into local data-directory...

Done.

For running ARIA: aria2 /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/files/005/245/dataset_5245732.dat


ARIA Version 2.3.2. Authors: Benjamin Bardiaux, Michael Habeck, Jens Linge,
Therese Malliavin, Sean O'Donoghue, Wolfgang Rieping, and Michael Nilges.

If you use this software, please quote the following reference(s):

Rieping W., Habeck M., Bardiaux B., Bernard A., Malliavin T.E.,
Nilges M.(2007) ARIA2: automated NOE assignment and data integration in NMR
structure calculation. Bioinformatics 23:381-382


Loading project "dataset_5245732.dat"...
MESSAGE [Project]: Temporary directory has been set to /pasteur/zeus/projets/
                   p00/galaxy-prod/galaxy-dist/database/job_working_directory/
                   002/451/2451801/working/aria_temp.tmpxNjQb91653510423
MESSAGE [Project]: Finalized.
MESSAGE [Project]: Host list check has been disabled.
MESSAGE [Project]: Cache is disabled.
Model read finished. Duration 0.853198051453
Model validity check skipped
MESSAGE [Project]: ------------ Reading data from CCPN data model ------------
MESSAGE [Project]: Opening CCPN data model "/pasteur/zeus/projets/p00/
                   galaxy-prod/galaxy-dist/database/job_working_directory/002/
                   451/2451801/working/ARIA_7"...
Warning: Project file has moved from
"/public/groups/colbertnmrusers/share/ARIA/ARIA_7"
to
"/pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/database/
job_working_directory/002/451/2451801/working/ARIA_7"

Backup is being changed from
"/public/groups/colbertnmrusers/share/ARIA/ARIA_7_backup"
to
"/pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/database/
job_working_directory/002/451/2451801/working/ARIA_7_backup"

refData has been changed from
"/usr/software/ccpnmr/ccpnmr2.5/data"
to
"/opt/ccpnmr/ccpnmr2.4/data"

generalData has been changed from
"/home/nmrbox/0015/dmorgan/.ccpn/data"
to
"/pasteur/appa/homes/galaxy-prod/.ccpn/data"
MESSAGE [Project]: CCPN data model opened.
MESSAGE [Project]: Retrieving molecular system "PupBSD", chain code(s) "A"...
MESSAGE [Project]: Retrieving Constraint List "3|3" of type "ambiguous" ...
MESSAGE [Project]: Retrieving Constraint List "3|1" of type "unambiguous" ...
MESSAGE [Project]: Retrieving Constraint List "3|5" of type "dihedrals" ...
MESSAGE [Project]: Retrieving peak list "(project=PupBSD, experiment=17,
                   data_source=1, serial=1)", shift list "1" ...
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
WARNING [CCPN import]: Attempt to get atoms from unassigned CCPN resonance
(18)
MESSAGE [Project]: CCPN Contraints list 3|1 written to /pasteur/zeus/projets/
                   p00/galaxy-prod/galaxy-dist/database/job_working_directory/
                   002/451/2451801/working/run1/data/distances/3_1.tbl.
  Warning: resetting chain mapping...
MESSAGE [Project]: CCPN Contraints list 3|3 written to /pasteur/zeus/projets/
                   p00/galaxy-prod/galaxy-dist/database/job_working_directory/
                   002/451/2451801/working/run1/data/distances/3_3.tbl.
  Warning: resetting chain mapping...
MESSAGE [Project]: CCPN Contraints list 3|5 written to /pasteur/zeus/projets/
                   p00/galaxy-prod/galaxy-dist/database/job_working_directory/
                   002/451/2451801/working/run1/data/dihedrals/3_5.tbl.
MESSAGE [Project]: CCPN import done.
MESSAGE [Project]: ------------------- Filtering input data
-------------------
MESSAGE [Project]: Applying filters to spectrum/shiftlist "Expt_17":
MESSAGE [Project]: Chemical shift list filtered: 16 / 732 shifts (2.19 %)
                   removed.
MESSAGE [Project]: NOESY spectrum "Expt_17" filtered: 0 / 1224 peaks (0.00 %)
                   removed. Details:
MESSAGE [Project]: - no. of invalid proton 1 shifts: 0
MESSAGE [Project]: - no. of invalid proton 2 shifts: 0
MESSAGE [Project]: - no. of invalid peak sizes:      0
MESSAGE [Project]: - no. of diagonal peaks:          0
MESSAGE [Project]: - no. of unassigned peaks:        0
MESSAGE [NOESYSpectrumFilter.TP]: Spectrum filter report written to file "/
                                  pasteur/zeus/projets/p00/galaxy-prod/
                                  galaxy-dist/database/job_working_directory/
                                  002/451/2451801/working/run1/data/spectra/
                                  peak_list.filtered"
MESSAGE [Project]: ---------------- Preparing structure engine
----------------
MESSAGE [CNS]: Sequence PDB-file written.
MESSAGE [CNS]: CNS output file has been copied to "/pasteur/zeus/projets/p00/
               galaxy-prod/galaxy-dist/database/job_working_directory/002/451/
               2451801/working/run1/cns/begin/generate.out".
MESSAGE [CNS]: PSF-file has been created.
MESSAGE [CNS]: CNS output file has been copied to /pasteur/zeus/projets/p00/
               galaxy-prod/galaxy-dist/database/job_working_directory/002/451/
               2451801/working/run1/cns/begin/generate_template.out.
MESSAGE [CNS]: Template PDB-file has been created.
MESSAGE [Project]: Starting ARIA main protocol on Wed May 25 22:27:21 2022
MESSAGE [Project]: -------------------- Assigning spectra --------------------
MESSAGE [Project]: Creating seed assignment for spectrum "Expt_17" ...
MESSAGE [Project]: Done. 453 / 1224 peaks (37.01 %) could not be assigned (s.
                   peak assigner report file for details).
MESSAGE [Protocol]: Initial iteration created.
MESSAGE [Protocol]: ---------------------- Iteration 0 -----------------------

MESSAGE [Protocol]: Calibrating spectrum "Expt_17"...
MESSAGE [Protocol]: Final calibration and calculation of new distance-bounds
                    done (calibration factor: 4.119878e+09).
MESSAGE [Protocol]: Partial assignment done.
MESSAGE [Protocol]: Peaks merged: 15 / 771 peaks (1.9 %) (see report for
                    details).
MESSAGE [CNS]: Restraint files written.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [CNS]: Using /pasteur/zeus/projets/p00/galaxy-prod/galaxy-dist/
database/
               job_working_directory/002/451/2451801/working/run1/cns/begin/
               PupBNTSD4ARIA.pdb as initial structure.
MESSAGE [Protocol]: Waiting for completion of structure calculation...
MESSAGE [Job]: (run_cns_20)
MESSAGE [Job]: (run_cns_19)
MESSAGE [Job]: (run_cns_18)
MESSAGE [Job]: (run_cns_17)
MESSAGE [Job]: (run_cns_16)
MESSAGE [Job]: (run_cns_14)
MESSAGE [Job]: (run_cns_15)
MESSAGE [Job]: (run_cns_13)
MESSAGE [Job]: (run_cns_12)
MESSAGE [Job]: (run_cns_11)
MESSAGE [Job]: (run_cns_10)
MESSAGE [Job]: (run_cns_9)
MESSAGE [Job]: (run_cns_7)
MESSAGE [Job]: (run_cns_8)
MESSAGE [Job]: (run_cns_6)
MESSAGE [Job]: (run_cns_5)
MESSAGE [Job]: (run_cns_4)
MESSAGE [Job]: (run_cns_3)
MESSAGE [Job]: (run_cns_2)
MESSAGE [Job]: (run_cns_1)
MESSAGE [CNS]: CNS output files have been copied to /pasteur/zeus/projets/p00/
               galaxy-prod/galaxy-dist/database/job_working_directory/002/451/
               2451801/working/run1/structures/it0/cns
MESSAGE [Job manager]: shutdown.


stderr:
Fatal error: Exit code 1 ()
Traceback (most recent call last):
  File "/opt/aria2.3/aria2.py", line 903, in
    verbose_level, use_condor=condor)
  File "/opt/aria2.3/aria2.py", line 813, in run_aria
    project.go(use_condor)
  File "/opt/aria2.3/src/py/aria/Project.py", line 1666, in go
    self.run_protocol(first_iteration)
  File "/opt/aria2.3/src/py/aria/Project.py", line 1672, in run_protocol
    last_iteration = self.getProtocol().go(iteration, self.getMolecule())
  File "/opt/aria2.3/src/py/aria/Protocol.py", line 1841, in go
    iteration = self.start(iteration, molecule)
  File "/opt/aria2.3/src/py/aria/Protocol.py", line 1825, in start
    return self.run_protocol(molecule, iteration)
  File "/opt/aria2.3/src/py/aria/Protocol.py", line 2300, in run_protocol
    is_first_it)
  File "/opt/aria2.3/src/py/aria/Protocol.py", line 2255, in run_iteration
    self.error(StandardError, err_msg)
  File "/opt/aria2.3/src/py/aria/ariabase.py", line 211, in error
    raise exception, msg
StandardError: USER ERROR  File "/opt/aria2.3/src/py/aria/Protocol.py", line
2300 in run_protocol
Structure calculation failed for structure 1.
Structure calculation failed for structure 2.
Structure calculation failed for structure 3.
Structure calculation failed for structure 4.
Structure calculation failed for structure 5.
Structure calculation failed for structure 6.
Structure calculation failed for structure 7.
Structure calculation failed for structure 8.
Structure calculation failed for structure 9.
Structure calculation failed for structure 10.
Structure calculation failed for structure 11.
Structure calculation failed for structure 12.
Structure calculation failed for structure 13.
Structure calculation failed for structure 14.
Structure calculation failed for structure 15.
Structure calculation failed for structure 16.
Structure calculation failed for structure 17.
Structure calculation failed for structure 18.
Structure calculation failed for structure 19.
Structure calculation failed for structure 20.
Please check your setup and the CNS output files for errors.