I am new to the CCPNMR world and structure calculation using aria.
I am trying to get started by using the "Extend-NMR 4: Structure Calculation with ARIA" Tutorial.
However, when I use the Demofile CcpnDemo006.tgz and doing the steps in "Running ARIA", I get the following errors when running Aria:
...
MESSAGE [CNS]: CNS output files have been copied to /home/nmr/Desktop/
CcpnDemo006/run1/structures/it0/cns
MESSAGE [Job manager]: shutdown.
Traceback (most recent call last):
File "/home/nmr/nmr/aria2.3/aria2.py", line 903, in <module>
verbose_level, use_condor=condor)
File "/home/nmr/nmr/aria2.3/aria2.py", line 813, in run_aria
project.go(use_condor)
File "/home/nmr/nmr/aria2.3/src/py/aria/Project.py", line 1574, in go
self.run_protocol(first_iteration)
File "/home/nmr/nmr/aria2.3/src/py/aria/Project.py", line 1580, in run_protocol
last_iteration = self.getProtocol().go(iteration, self.getMolecule())
File "/home/nmr/nmr/aria2.3/src/py/aria/Protocol.py", line 1730, in go
iteration = self.start(iteration, molecule)
File "/home/nmr/nmr/aria2.3/src/py/aria/Protocol.py", line 1714, in start
return self.run_protocol(molecule, iteration)
File "/home/nmr/nmr/aria2.3/src/py/aria/Protocol.py", line 2182, in run_protocol
is_first_it)
File "/home/nmr/nmr/aria2.3/src/py/aria/Protocol.py", line 2137, in run_iteration
self.error(StandardError, err_msg)
File "/home/nmr/nmr/aria2.3/src/py/aria/ariabase.py", line 211, in error
raise exception, msg
StandardError: USER ERROR <aria.Protocol.Protocol> File "/home/nmr/nmr/aria2.3/src/py/aria/Protocol.py", line 2182 in run_protocol
Structure calculation failed for structure 1.
...
When looking into one of the generated refine.out files from CNS, I find the following errors:
" -------------------------- Torsion Topology -----------------------------------
Please send a bug report to [log in to unmask]
Please increase the "maximum number of distinct bodies" (torsion_maxtree) and re-run.
%TORSION:TOPOLOGY error encountered: Fatal Topology Error
(CNS is in mode: SET ABORT=NORMal END)
*****************************************************
ABORT mode will terminate program execution.
*****************************************************
Program will stop immediately."
However, I can not find the parameter "torsion_maxtree" in the config file and don't know where I could add it.
I get those errors both when running aria locally as well as on the grid.
The used software versions are Analysis 2.1.5, Aria 2.3
I started by using CNS 1.3, putting the src files from the Aria directory to CNS sources and compiling CNS.
Then I did the same for CNS 1.21 and 1.2. Each gives me the maxtree-error.
All updates in ccpnmr analysis are done.
Any hints in which direction I should search?
Is this a software issue (CNS) or are some of the parameter files incorrect?
Is it correct to apply the files from the aria cns/source directory although the install manual states 'cns_solve_1.1'?
Best regards,
Sebastian Eckert
