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[ESPResSo] Problems activating potential LJCOS2
From: |
Ana Vila Verde |
Subject: |
[ESPResSo] Problems activating potential LJCOS2 |
Date: |
Thu, 20 Mar 2008 15:40:47 +0100 |
User-agent: |
Thunderbird 2.0.0.9 (X11/20071115) |
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
_______________________________________________________
- [ESPResSo] Problems activating potential LJCOS2,
Ana Vila Verde <=