Dear Friends
I want to calculate the pressure of a group of atoms (not all of them). I can’t use ‘compute stress/atom’ command because I use ‘kspace style’ command. Is there any other way to calculation of the pressure of a group of atoms with kspace style?
Thanks
Saly
Dear Friends
I want to calculate the pressure of a group of atoms (not all of them). I
can't use 'compute stress/atom' command because I use 'kspace style'
command. Is there any other way to calculation of the pressure of a group of
atoms with kspace style?
dear saly,
how many more times do you need people to tell you
that what you want to compute is an ill defined property
and as such pretty much meaningless?
whether or not you have the long range electrostatic
contributions included is a very, _very_ minor issue
compared to that.
axel.
I agree with Axel that what you asking for may be ill-defined and not useful.
However, if you want to pursue it, you can send an email to
German Samolyuk (samolyuk at gmail.com) who has a version of ewald
with per-atom energy and forces, which we haven't yet added to LAMMPS.
We don't know how to do it for PPPM.
Steve
The fix ave/spatial oommands do not produce a scalar output (single value)
so you can't access them in the thermo_style command as f_Fy3.
You need something like f_Fy3[5][3] since ave/spatial creates an array
as output.
Steve