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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 (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 LJCOS2

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 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

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