Re: Why NAMD writes colvars step by step

From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Sat Apr 02 2011 - 19:38:26 CDT

Yes, and we told you how to do it. Disable the flag, and recompile NAMD.
If you didn't compile yourself, ask the person who did to recompile without
the flag, which should not have been enabled in the first place.

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 Sat, Apr 2, 2011 at 8:22 PM, Leonardo Herrera <ldhz04_at_yahoo.com.mx>wrote:

> Thanks thanks for responding quickly
> But if I need to use the module colvars there will be some way to make NAMD
> not write a very verbose output?
>
> MenB Leonardo David Herrera Zúñiga *
> POSGRADO EN QUÍMICA UAMI Biofisicoquímica
> Universidad Autonoma Metropolitana Iztapalapa
> Tel. +52 (55) 5804 4674 ldhz04_at_yahoo.com.mx<http://mc655.mail.yahoo.com/mc/compose?to=arojo@correo.cua.uam.mx>
> *
> .
>
>
> --- El *vie 1-abr-11, Giacomo Fiorin <giacomo.fiorin_at_temple.edu>*escribió:
>
>
> De: Giacomo Fiorin <giacomo.fiorin_at_temple.edu>
> Asunto: Re: namd-l: Why NAMD writes colvars step by step
> A: "Leonardo Herrera" <ldhz04_at_yahoo.com.mx>
> Cc: namd-l_at_ks.uiuc.edu
> Fecha: viernes, 1 de abril de 2011, 20:10
>
>
> 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<http://mc/compose?to=giacomo.fiorin@temple.edu>
> ---- ----
>
>
>
> On Fri, Apr 1, 2011 at 8:04 PM, Leonardo Herrera <ldhz04_at_yahoo.com.mx<http://mc/compose?to=ldhz04@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<http://mc/compose?to=ldhz04@yahoo.com.mx>
>
>
>
>

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