press/berendsen barostat problem

Dear Sirs,

I would like to ask if anyone would have some suggestion as to what
might cause the following error message from the lammps/17Feb12 version:

Dear Sirs,

I would like to ask if anyone would have some suggestion as to what
might cause the following error message from the lammps/17Feb12 version:

bad dynamics overflowing some neighbor list.

have you equilibrated at constant volume?
have you check whether your time step is adequate?

axel.

In 3 timesteps your box volume increased 30%.
That doesn't sound like a well-behaved model.

Steve

Hi Osvalds,

First step potential energies are different in your lammps and standalone
reac outputs, while they should match quite well if you have the exact
same settings. I would advise you to check settings in your lammps
"control.test" file.

Also in your lammps output T starts a 0, while that of your reac output
starts at 1500K. Another thing, your Tdamp and Pdamp in your lammps input
are 250 fs and 12500 fs - which are significantly larger than usual.
These settings in my copy of the standalone reac code are 1 and 100 fs.

Ray