Dear all users
I am trying to run a simulation with 3 atom types (H (1), C (2), Ag (3)). I want to use lj/cut for interaction of Cu with H and C and for the other interactions I want to use reax/c potential by following hybrid or hybrid/ovelay pair_style:
Dear all users
I am trying to run a simulation with 3 atom types (H (1), C (2), Ag (3)).
I want to use lj/cut for interaction of Cu with H and C and for the other
interactions I want to use reax/c potential by following hybrid or
pair_style hybrid/overlay lj/cut 6.0 eam reax/c NULL
pair_coeff * * reax/c ffield.reax H C NULL
pair_coeff 1 3 lj/cut 0.0083 2.049067052
pair_coeff 2 3 lj/cut 0.05 2.049067052
pair_coeff 3 3 eam Ag_u3.eam
you don't need hybrid/overlay here, plain hybrid should work.
however, please note the choice of units. EAM potential files shipped with
LAMMPS require metal units, while reax/c requires real units. so your
simulation is likely bogus.
I also use:
boundary p s p
atom_modify map array
LAMMPS throws the following error when I try to run a script containing
ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:246)
Am I missing something here? because based on what I read in Manual (May 2015) it seems to be correct
the error you quote is typically a sign of bad dynamics causing lost atoms.
there is too little information to say for certain, but the likely to be
inconsistent units are an indicator for problems overall.
That error occurs b/c you have lost atoms by the point in time
at which you are writing the restart file. That typically means
you have bad dynamics. If you were writing out thermo info
every timestep, you should see the error on the timestep it
happens. So it has nothing to do with ReaxFF and hybrid/overlay
other than the fact that might be a bad model leading to bad dynamics.
If you expect to lose atoms, then you should set the thermo_modify lost flag