[lammps-users] dpd and charge atom_style

Dear all,

I have written a simple input script that works well.
I have used "atom_style charge". But when I change the atom style to
"hybrid charge dpd" to use heat/flux compute command, the results go to
the infinite values.

Would you please tell me how I can use both of dpd and charge atom style
correctly ?

Ali Rajabpour

dimension 3
boundary p p p

units metal

atom_style charge # => (hybrid charge dpd)

# create geometry
read_data datafile.txt

# Buck potentials
pair_style buck/coul/cut 10

#Si type 1, O type 2
pair_coeff 1 1 0.0 0.10 0.0
pair_coeff 1 2 18003.7572 0.205205 133.5381
pair_coeff 2 2 1388.7730 0.362319 175.0

#initial velocities

velocity all create 300.0 482748

fix 1 all nve

# Run
timestep 0.0005
run 10000

You should get this error if you try to use atom_style charge
with compute heat/flux:

ERROR: Compute heat/flux requires ghost atoms store velocity

so your email doesn't really make sense to me.

You can certainly use atom_style hybrid (e.g. with charge and dpd).
The format for the data file with atom_style hybrid is explained
in doc/read_data.html.