Re: [ESPResSo] Problems activating potential LJCOS2

[Tristan Bereau]

Hello,

I think it's no big deal :
usually every FEATUREs can be called back the way you did to check
everything is set up.
If you go and look into 'config.c', it hasn't been implemented for
lj-cos2. It just means you can't check it's implemented by typing
info_code, but the potential is working properly.
I'll try to solve this sometime.

Best,

Tristan

On Thu, Mar 20, 2008 at 10:40 AM, Ana Vila Verde <address@hidden> wrote:
> Dear Espresso users/developers,
>
>  I've been trying to run simulations using espresso-2.0.5l where I use,
>  among others, the potential LJCOS2. To do so I install Espresso by
>  uncommenting the corresponding line in the myconfig.h file:
>  #define LJCOS2
>
>  I also activated features
>  #define ELECTROSTATICS
>   #define LENNARD_JONES
>   #define LJCOS2
>  #define BOND_ANGLE_COSINE
>
>  However, when I type info_code after compilation, I get:
>  { Compilation status { MPI lam } { FFTW2 } { ELECTROSTATICS } {
>  LENNARD_JONES } { BOND_ANGLE_COSINE } }
>
>  I compiled the same code with no MPI and using a different MPI and I get
>  the same output: it seems that LJCOS2 is not active, despite the
>  information in the myconfig.h file.
>
>  Nevertheless, when I try to run a simulation where I use only a few
>  beads and the only potential between them is  LJCOS2, it runs without
>  errors and produces different results (potential energy<=0) from a
>  simulation of the same beads where no potentials are active (basically
>  an ideal gas; potential energy=0).
>
>  Can anyone shed light on what is going on?  I'd really appreciate any
>  help you can provide.
>
>  Ana
>
>  --
>  _______________________________________________________
>  Ana Vila Verde
>  Post-doctoral scholar
>  FOM Institute for Atomic and Molecular Physics [AMOLF]
>  P.O.Box 41883
>  1009 DB Amsterdam
>  The Netherlands
>  Phone: +31-20-6081392
>  Fax: +31-20-6684106
>  E-mail: address@hidden
>
>  University of Minho
>  Physics Center
>  Campus de Gualtar
>  4710-057 BRAGA
>  Portugal
>  E-mail:address@hidden
>  _______________________________________________________
>
>
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