[ESPResSo] Problems activating potential LJCOS2

[Ana Vila Verde]

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

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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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