[Top][All Lists]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[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
[Prev in Thread] |
Current Thread |
[Next in Thread] |
- [ESPResSo] magdipoles energy and pressure,
Valera, Manuel <=