Dear Lammps-users,
I am just doing several test with the AIREBO potential and a small diamond lattice. I just create a 512 atom lattice and perform a dynamics in the NVE essemble without velocities rescaling. But the energy consevation is very bad and eventually LAMMPS lost atoms and the run is over.
I have tried with velocities rescaling and different time step but the behaivor seems the same. I also tried an energy minimization of the lattice and it seems right so i dont know where the problem is.
I apreciate any help! Thanks,
Diego Delgado
The input script is the following:
Diamond Lattice Test
dimension3
units metal
boundary p p p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
create geometry
lattice diamond 3.57
region box1 block -7.14 7.14 -7.14 7.14 -7.14 7.14 units box
create_box 2 box1
create_atoms 1 region box1 units box
mass 1 12.0
Brenner potential
newton on
pair_style airebo 1.0 1 1
pair_coeff * * CH.airebo C H
initial velocities
compute calculo1 all temp
compute calculo2 all coord/atom 2.0
velocity all create 300.0 274878
fix 1 all nve
#fix 3 all temp/rescale 1000 300.0 300.0 5.0 1.0
Run
timestep 0.0001
thermo 1
thermo_modify temp calculo1
dump 1 all xyz 25 dump.diamond
dump 2 all custom 5 dump.coord c_calculo2
run 10000