I'm sure others can be more helpful, but here's a guess!
From the look of it your issue is with not allocating enough space for your NOEs. Have a look at "$ARIA2/cns/protocols/read_data.cns" ($ARIA2 should be your install directory).
"nrestraints" is set early on in this file. In my old install of ARIA2.0 this is hard-coded to 100,000, from ARIA2.2 it seems to be doing something more intelligent. If you are running ARIA2.0 then perhaps increasing this value, or updating to a newer version of ARIA2, will help.
There is a thread on the ARIA-discuss list which seems to describe this issue with newer versions of ARIA2:
http://tech.dir.groups.yahoo.com/group/aria-discuss/message/1654
The conclusion seems to be that if you disable calibration and network anchoring from within CCPN then constraints are "simply written as TBL file and are not converted into ARIA model (since they won't be altered by ARIA)." When this happens the intelligent something mentioned earlier may underestimate the number of restraints, giving your error. This clever stuff is done in "$ARIA2/src/py/cns.py" for ARIA2.2, and "$ARIA2/src/py/aria/cns.py" for ARIA2.3. These files contains the line:
n_rest = self.__nrestraints + 20000
(line 1414 in ARIA2.2, 1508 in ARIA2.3). I guess you could try increasing the 20000.
Hope some of this rambling might help.
Cheers,
Jan
p.s. I guess this is more of an ARIA issue, so if the above doesn't help perhaps posting to the ARIA-discuss list would get you the answer you need. Good luck!
________________________________________
From: CcpNmr software mailing list [[log in to unmask]] On Behalf Of Piotr Wysoczanski [[log in to unmask]]
Sent: 06 April 2011 18:34
To: [log in to unmask]
Subject: CNS error, NRES erro
Dear All,
Could anybody help me with this error message that I find in refine.out (ARIA2, CNS 1.2) in the TEMP directory:
no=545, id=5979, vol=1.999020e+06
restraint successfully read: 182
reading restraint 183
SELRPN: 1 atoms have been selected out of 3151
SELRPN: 1 atoms have been selected out of 3151
NOE> or (segid " A" and resid 147 and name HN) (segid " A" and resid 142 and name HG22)
%NOE-ERR: allocation for NOE-restraints exceeded
increase NRES parameter and run again
%NOE> error encountered: exceeded allocation for NOE-restraints
(CNS is in mode: SET ABORT=NORMal END)
*****************************************************
ABORT mode will terminate program execution.
*****************************************************
Program will stop immediately.
============================================================
Maximum dynamic memory allocation: 4251648 bytes
Maximum dynamic memory overhead: 468 bytes
Program started at: 18:23:44 on 06-Apr-2011
Program stopped at: 18:23:44 on 06-Apr-2011
CPU time used: 0.1271 seconds
============================================================
I goes through all 20 structure calculation attempts for iteration 0 and then stops. I am assuming that I have not enough memory allocated for the calculation, but I failed to fix it.
I'd glad for any suggestions.
ATB,
Piotrek
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