From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Oct 23 2007 - 14:50:03 CDT
Hi Leandro,
Leandro Martínez wrote:
>
> Hello,
> I am peforming a simulation in which I apply particular external forces
> which I programmed using the TclBC scripting interface. Since the TclBC
> is run on multiple processors, with one tcl interpreter for each
> processor,
> everything I try to print (even from the begining, when outside de
> calcforces procedure) is printed multiple times. I need to print
> information
> during the run, to output files. This can be done using the TclBC
> interface,
> or I need to go back to the tclForces interface (slower)?
This is what the "unique" flag is for (see the docs), eg,
if {$unique > 0} {
# print stuff
}
>
> Another question is that within the script I update some vectors that will
> be used in the next step for the calculations. Fortunatelly there is only
> atom-specific information on each vector, in such a way that the
> distribution
> among several processes is possible. However, I'm not sure how the
> scripts handle these updated vectors when the script finishes, I mean,
> do all the scripts update the vectors before launching the scripts again
> in the next step or this information is lost?
> Thanks in advance,
> Leandro.
If the information is in variables defined as a global variable inside
of the tclBCscript but outside of the calcforces routine, and brought
into the calcforces routine as a global, it should be persistent between
timesteps. You should probably test this yourself to verify that the
information is being passed between timesteps the way you want...
Best,
Peter
>
>
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