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Re: [ESPResSo-devel] typos in p3m.c, deletion of p_IK, mod of stress_ten

From: Torsten Stuehn
Subject: Re: [ESPResSo-devel] typos in p3m.c, deletion of p_IK, mod of stress_tensor
Date: Tue, 28 Aug 2007 14:01:59 +0200
User-agent: Thunderbird (X11/20070221)

Just checked out a fresh Espresso from cvs and got errors when making.
Looks like there're two typocs in p3m.c but didn't want to fix it myself
'cause I don't know anything about the electrostatics stuff.  There's a
"g_energy__dip" and a "g_dip_energy" that should probably both be

You are right, this is a bug (which only occurs, when DIPOLES and ROTATION
are switched on). I will repair it.

Also I'm planning on deleting "analyze p_IK" and supplementing "analyze
stress_tensor" with "analyze local_stress_tensor" as mentioned earlier.
 No one complained so I'm going ahead.  I will also correct "analyze
stress_tensor" such that the tensor elements are 3 times their current
values to be consisistent with the usual definition of a stress tensor
(i.e. diagonal elements should sum to 3*pressure not 1*pressure).

ok with me. But don't forget to update and check the documentation in the
users guide too.


Dr. Torsten Stühn
MPI für Polymerforschung
Ackermannweg 10
55128 Mainz / Germany

Tel.  +49-(0)6131-379268
Fax +49-(0)6131-379100 EMail address@hidden

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