Re: Why NAMD writes colvars step by step

From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Fri Apr 01 2011 - 21:10:15 CDT

Hi Leonardo, most likely you compiled with the debug flag enabled
(-DCOLVARS_DEBUG). You should disable/remove it for normal behavior.

Giacomo

---- ----
  Dr. Giacomo Fiorin
  ICMS - Institute for Computational Molecular Science - Temple University
  1900 N 12 th Street, Philadelphia, PA 19122
  giacomo.fiorin_at_temple.edu
---- ----

On Fri, Apr 1, 2011 at 8:04 PM, Leonardo Herrera <ldhz04_at_yahoo.com.mx>wrote:

> Hi namd user's
> In my output I found a lot of information (see down),
> the colvars module write step by step. Anybody knows how can I write
> every 10000 steps or the command to do this? and if it should be in
> colvarconfig file or the main config file?
>
> ..
> colvars: Collective variables module, step no. 2001
> colvars: Calculating collective variables.
> colvars: Calculating colvar "cuA1".
> ...
> ...
> ...
> colvars:
> ----------------------------------------------------------------------
> colvars: colvarproxy_namd, step no. 2001
> colvars: Updating internal data.
> colvars: Found a force applied to atom 7508: ( -65.5284 , -154.291 ,
> -195.929 ); current total is ( 0 , 0 , 0 ).
> colvars:
> Found a force applied to atom 7508: ( -104.604 , 195.469 , -130.821 );
> current total is ( -65.5284 , -154.291 , -195.929 ).
> colvars:
> Found a force applied to atom 7508: ( -161.733 , -146.967 , 133.691 );
> current total is ( -170.132 , 41.1777 , -326.75 ).
> colvars:
> Found a force applied to atom 7508: ( 84.7221 , 30.3896 , 60.1819 );
> current total is ( -331.866 , -105.789 , -193.059 ).
> colvars: Found a force applied to atom 7508: ( 80.7885 , -12.5684 ,
> -18.1404 ); current total is ( -247.144 , -75.3992 , -132.87
> ....
> ....
> ....
>
> thanks in advance.
>
> MenB Leonardo David Herrera Zúñiga POSGRADO EN QUÍMICA UAMI
> Biofisicoquímica Universidad Autonoma Metropolitana IztapalapaTel. +52
> (55) 5804 4674 ldhz04_at_yahoo.com.mx
>

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