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 ?
Regards,
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