Hi Friends
this may be due to differences in culture,
but i would be more careful who you call a "friend".
This is input file and data file including 100 Water molecules that I am
this is *still* incomplete.
how should i be able to run this input
since it is missing the data file.
but at this point this is not needed anymore,
since it is becoming clear now, that what
you are doing doesn't make any sense
and that you need to spend more time to
understand how MD force fields work, instead
of making guesses and hoping for random
people on the internet to fix stuff up for you.
running. When I use
pair_style dipole/cut 9 10.0000
I see the following:
ERROR: KSpace style is incompatible with Pair style
as you *should*.
and when I use
pair_style lj/charmm/coul/long/opt 9 10.00000
I see the following error:
ERROR: Dumping an atom property that isn't allocated
as you *should*.
Would you please help me?
there is no help. what you are trying to do doesn't make sense.
dipole atom properties that you are trying to output only makes
sense with a model that uses point dipoles (for which we currently
don't have any long-range coulomb support in LAMMPS, BTW),
but your model obviously doen't include any point dipoles.
even if you'd work around the kspace error, it still won't work.
you cannot just swap two very different pair styles and expect
it to work.
from the input it also looks that even just regular water
(what water potential are you trying to model?) won't work.
is it a rigid model? the time step suggests it, but there is
no shake and the neighbor list update settings are plenty
aggressive (as is the Kspace convergence). have you ever
been able to run a regular meaningful MD with this input deck?
you didn't say so (why not?) but my guess is that you want
to compute the water _molecule_ dipole moments, right?
if yes, then you'll probably be better off to do this in post
processing (it is most certainly not a per atom property)
or you need dig into c++ and the LAMMPS source code
and write your own dipole/molecule compute.
axel.