[lammps-users] Question on the airebo potential

If I run the following script (adapted from yours),
I get identical time 0 thermo output (energy, pressure)
on 1,2,10,20 procs. So I do not see the ouptut issue you list.
Are you running the most current version of LAMMPS?

Re: the other issues with hi-temp runs (8000K). I'm going
to wait for the Stuart group to weigh in on any bugs they
find versus their code. They have mentioned some small
issues with high-temp. But there are other pitfalls with
setting up the system and NVT for running at high T,
so it could also be your model that is at fault


# test script
units metal

lattice diamond 3.57
region box block 0 5 0 5 0 5
create_box 1 box
create_atoms 1 box

mass 1 12.011
neighbor 0.5 bin

pair_style airebo 3.0 0 0
pair_coeff * * ../potentials/CH.airebo C

velocity all create 100.0 123456789 dist gaussian units box

fix 1 all nve

thermo 1
timestep 0.0001
run 0

2010/9/8 黄德明 <[email protected]>: