Re: Regarding ABF Simulation

From: Jagan Mohan (o.jagan_at_gmail.com)
Date: Tue Sep 15 2009 - 00:10:48 CDT

Hi,
I am running an MD with the script. And I did check on a single processor
and get the same error. I have attached my MD config file and I dont seem to
understand what would cause the error. I have the abf folder in my current
directory and it contains all the tcl scripts. Please advice me further in
this regard.

Thanks and Regards,
Jagan Mohan

On Tue, Sep 15, 2009 at 4:27 AM, Jerome Henin <jhenin_at_cmm.chem.upenn.edu>wrote:

> Hi,
> Are you running a minimization and MD in the same script?
> Do you get the same error when running on 1 processor?
> Jerome
>
>
> On Mon, Sep 14, 2009 at 5:48 AM, Jagan Mohan <o.jagan_at_gmail.com> wrote:
> > Hello Everyone,
> > I am running an ABF Simulation with the distance parameter. When I start
> the
> > job on 4 processors i get the following error.
> >
> >
> > FATAL ERROR: Setting parameter TclForces from script failed!
> >
> >
> > This are the lines in my input file
> >
> > # ABF SECTION
> > set ABFdir ./abf-1.8
> > source ./abf-1.8/abf.tcl
> > # ORDER PARAMETER
> > abf coordinate distance
> > abf abf1 8846
> > abf abf2 9876
> > abf xiMin 5.0
> > abf xiMax 34.0
> > abf dxi 0.1
> > # SAMPLING
> > abf fullSamples 500
> > abf dSmooth 0.1
> > abf forceConst 10.0
> > abf writeXiFreq 100
> > # OUTPUT
> > abf outFile full_run.abf
> >
> >
> > Could anyone tell me what is wrong.
> >
> >
> > Thanks and Regards,
> > Jagan Mohan
> >
>

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