Re: Regarding ABF Simulation

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Mon Sep 14 2009 - 17:57:28 CDT

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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