Re: colvars: Error: undefined output or restart file.

From: Jerome Henin (heninj_at_gmail.com)
Date: Fri Jun 26 2009 - 14:26:47 CDT

Hi Bonnie,
You need to set the restartName parameter in your NAMD input.
Also, is there a particular reason for you to use oneSiteSystemForce?
If you are unsure, you probably don't need it.
Jerome

On Fri, Jun 26, 2009 at 2:41 PM, Bonnie Merchant<merchantb_at_duq.edu> wrote:
> Hello All,
>
> I might be missing something quite simple, but I'm not sure why I keep
> getting this error in an Colvars/ABF simulation in NAMD 2.7b1:
>
> colvars: Error: undefined output or restart file.
> colvars: If this error message is unclear, try recompile with
> -DCOLVARS_DEBUG.
> FATAL ERROR: Error in the collective variables module: exiting.
>
> Do I need to define an output name within the colvarsConfig file (a
> separate name from the one in the NAMD conf file)?
>
> I tried defining "outputName" within the colvarsConfig file, but it then
> reports this error:
>
> Colvars: Error: keyword "outputname" is not supported, or not recognized
> in this context.
>
> My Colvars Config is as follows:
>
> colvarsTrajFrequency 10
> colvarsRestartFrequency 10000
> analysis on
>
> colvar {
> name d
> width 0.2
> lowerBoundary 5.0
> upperBoundary 15.0
> lowerWallConstant 10.0
> upperWallConstant 10.0
>
> distance {
>  group1 {atomNumbersRange 8210-8231}
>  group2 {atomNumbers 8232 8233 8234}
>  oneSiteSystemForce yes
>   }
>              }
> abf {
> colvars d
> fullSamples 500
> outputFreq  500
> applyBias   yes
> }
>
>
> Any advice would be much appreciated. Thanks in advance,
>
> Bonnie
>
>

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