From: Jagan Mohan (o.jagan_at_gmail.com)
Date: Tue Sep 15 2009 - 00:10:48 CDT
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
Thanks and Regards,
On Tue, Sep 15, 2009 at 4:27 AM, Jerome Henin <jhenin_at_cmm.chem.upenn.edu>wrote:
> Are you running a minimization and MD in the same script?
> Do you get the same error when running on 1 processor?
> 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
> > 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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