Re: [ESPResSo] dipoles with fixed orientation

[Valera, Manuel]

Thanks for your reply Joan,

I tried this:

==========================================================
myconfig.h

uncommented, DIPOLES and LENNARD_JONES, however there is no MAGNETOSTATICS 
option.

#define ELECTROSTATICS
/* #define ROTATION */
#define DIPOLES
/* #define EXTERNAL_FORCES */
/

/**********************************************************************/
/*                           interactions                             */
/**********************************************************************/

/* #define TABULATED */
#define LENNARD_JONES 

=========================================================

When I compile, I get the following:

============================================================

        cc -D 'MYCONFIG_H="myconfig.h"' -I. -I../espresso-2.1.0 -Iconfig 
-I../espresso-2.1.0/mpifake -Iconfig    -finline-limit=1000000 
-fomit-frame-pointer -funroll-loops -floop-optimize -ffast-math -Wall 
-Wno-unused-function -O3 -malign-double -msse2 -mfpmath=sse -march=nocona -m64  
-MT initialize.o -MD -MP -MF $depbase.Tpo -c -o initialize.o 
../espresso-2.1.0/initialize.c &&\
        mv -f $depbase.Tpo $depbase.Po
In file included from ../espresso-2.1.0/pressure.h:80,
                 from ../espresso-2.1.0/thermostat.h:30,
                 from ../espresso-2.1.0/energy.h:18,
                 from ../espresso-2.1.0/initialize.c:25:
../espresso-2.1.0/p3m.h: In function ‘add_p3m_dipolar_pair_force’:
../espresso-2.1.0/p3m.h:516: error: ‘ParticleForce’ has no member named ‘torque’
../espresso-2.1.0/p3m.h:517: error: ‘ParticleForce’ has no member named ‘torque’
make[2]: *** [initialize.o] Error 1
make[2]: Leaving directory 
`/home/manuel.valera/work/research/Espresso/Espresso_bin'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory 
`/home/manuel.valera/work/research/Espresso/Espresso_bin'
make: *** [all] Error 2
address@hidden Espresso_bin]$

===========================================================

any ideas, it seems that DIPOLES requires torque which is only on if ROTATIONS 
is on

Thanks for your help again.
________________________________________
From: Joan J. Cerda address@hidden
Sent: Wednesday, January 27, 2010 1:35 PM
To: Valera, Manuel
Cc: address@hidden
Subject: Re: [ESPResSo] dipoles with fixed orientation

Hello Manuel,

             In principle just do not activate the ROTATION flag in  the
config file. Be careful  you should modify the config.h by hand in such
way that
ROTATION is not enabled when MAGNETOSTATICS is on.  That should be enough.

              Best wishes,


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