From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Tue May 10 2011 - 20:01:25 CDT
Nice catch! This was an issue with multiple threads accessing the
fixedatoms parameter. It is fixed for 2.8b2. Thanks.
On Tue, 19 Apr 2011, dklose_at_uni-osnabrueck.de wrote:
> Dear NAMD Users,
> the following script ran under namd 2.7 but not anymore on 2.8b1.
> Is that on purpose?
> What do I have to change now?
> # Fixed Atoms Settings
> fixedAtoms on
> fixedAtomsForces on ;# on nec. to turn off f.A. during the run
> fixedAtomsCol B
> set fixedfile "" ;# var dec. nec. for "append"
> append fixedfile "fixed_" $inputname ".pdb"
> fixedAtomsFile $fixedfile
> # Minimization
> minimize 1000 ;# default uses Conjugate Gradient method
> fixedAtoms off
> minimize 1000
> The log-file shows a termination of namd2.exe (2.8b1) after the first
> minimization with the following error msg:
> "TCL: Setting parameter fixedAtoms to off
> FATAL ERROR: FixedAtoms may not be enabled in a script."
> Under NAMD2.7 it ran without any problem. There were no other error msgs
> in the logfile. Previously, on this mailing list I could only find the
> note that, "you have to turn on fixedAtomsForces", which I did.
> (logfile: Info: FIXED ATOMS ACTIVE
> Info: FORCES BETWEEN FIXED ATOMS ARE CALCULATED)
> Thank you for your time & help! :)
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