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[ESPResSo] magdipoles energy and pressure


From: Valera, Manuel
Subject: [ESPResSo] magdipoles energy and pressure
Date: Wed, 24 Mar 2010 10:45:47 -0400

Greetings to all,

I am trying to do a simulation with dipoles,  I am using the following 
interacction,

set p3m_alpha 1.0
set p3m_rcut  3.5
set p3m_mesh  32
set p3m_cao   7
inter magnetic 1.0 p3m $p3m_rcut $p3m_mesh $p3m_cao $p3m_alpha

I have 2 questions regarding the energy and pressure:

the output that I get is:
{ magdipoles -933.329111052 -1998.42433091 1065.09521986 }

Is it right to assume that the energy reported here is {total magnetic, real 
space contribution and (fourier space contribution + self energy + boundary 
surface term)}

When I try to get the pressure I get the following output:

WARNING: stress tensor calculated, but dipolar P3M stress tensor not implemented
WARNING: things have been added to the coulomb virial and p_tensor arrays 
!!!!!!!
{ pressure 14.4359268445 } { ideal 0.0 } { 0  0 nonbonded 14.1220278328 }  { 
total_nb_intra 14.1220278328 }  { total_nb_inter 0.0 } { 0  0 nb_intra 
14.1220278328 } { 0  0 nb_inter 0.0 } { magdipoles 0.313899011748 }

what is the meaning of these warnings and what are the contributions to the 
magdipoles pressure?

Thanks in advanced for all your help,
Sincerely,
Manuel


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