Re: restartfreq question....

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Fri Aug 08 2008 - 13:25:56 CDT

It almost certainly can't be changed mid run. You are better off
going with the lower of the two numbers you want to use and then
using catdcd to trim the dcd file as needed (I'm assuming disk is the
reason you want to do this?).

On Aug 7, 2008, at 4:31 PM, Dr. Luis Rosales León wrote:

> Hi all!!
>
> just wondering...
> It is possible to change, in the middle of a run, some parameters
> related
> to the frequency namd uses to save files/give output??
>
> Someting like:
>
> restartfreq 2500
> dcdfreq 2500
> xstFreq 2500
> outputEnergies 2500
> outputPressure 2500
>
> ###################
> ## EXECUTION SCRIPT ##
> ###################
>
> run 1000000
>
> restartfreq 500 ; #1000 steps = every 1 ps
> dcdfreq 500
> xstFreq 500
> outputEnergies 500
> outputPressure 500
>
> run 1000000
>
> I have tried to do so, but I get a:
> FATAL ERROR: Setting parameter restartfreq from script failed!
>
> so I am wondering if it is possible or I am just doing it the wrong
> way...
>
> Thanks!!
>
> Luis
>

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