[lammps-users] The run stuck

Hello All,

I am using the 27 May 2021 version. I am currently running a simulation with a model of graphite immersed in water. The image is the initial state of my model. When I set the pair interaction between water and graphite as 0 it runs smoothly. However, this is not the case I want so I also set pair interaction between them. The problem is that after I adjusted the pair coefficient the simulation was stuck. No error was reported but no output either. Could someone give me some hints on resolving it?

Great thanks

Below is the relevant input script.

------------------------ INITIALIZATION ----------------------------

units metal
atom_style full
bond_style harmonic
angle_style harmonic

----------------------- ATOM DEFINITION ----------------------------

read_data H2O4.data extra/atom/types 1
read_data GCOOR.data add append offset 2 0 0 0 0

------------------------ FORCE FIELDS ------------------------------

pair_style hybrid lj/cut 10.0 lj/cut/coul/cut 9.0 9.0 tersoff
pair_coeff 1 1 lj/cut/coul/cut 0.0016 3.166
pair_coeff 1 2 lj/cut/coul/cut 0 0
pair_coeff 2 2 lj/cut/coul/cut 0 0
pair_coeff 1 3 lj/cut 0.004 3.19
pair_coeff 2 3 lj/cut 0 0
pair_coeff * * tersoff C.tersoff NULL NULL C
info coeffs
#------------------------- Bond and Angle Setting ------------------------------
bond_coeff 1 0 1.0
angle_coeff 1 0 109.47

------------------------- SETTINGS ---------------------------------

set group

group H2O id 1:3861
group Gra id 3862:4401

compute peratom all pe/atom
compute temp H2O temp

there have been numerous discussion of what to do to debug misbehaving simulations on this mailing list and there are some suggestions in the manual, too.

I suggest you go through this and try out the different suggestions for a debugging strategy. based on your description it seems likely that you have close contacts and thus very large or even diverging forces and that causes trouble. it is impossible to say anything more specific, since there is too much information missing and (frankly) there is more that you can (and should!) do and try before somebody else has a closer look. this doesn’t look different from what other (inexperienced) people have been struggling with. you should also be looking to get in-person help from a person with some experience as that is far more effective than a discussion on a mailing list can ever be.