[lammps-users] Error message while running NVT simulation for Aluminum

Steve, LAMMPS users,
I am using the script below to run a NVT (at 300K) simulation for Aluminum. I have 3 atom types which are all intended/specified to be Aluminum (via the setting of the mass) in the input(read_data) text file. However, I am getting the error as given below. I have a doubt I may not be specifying the pair coefficients correctly.
If possible, please let me know.

Thanks,
Sreekant

SCRIPT

Steve, LAMMPS users,

sreekant,

I am using the script below to run a NVT (at 300K) simulation for Aluminum.
I have 3 atom types which are all intended/specified to be Aluminum (via the
setting of the mass) in the input(read_data) text file. However, I am
getting the error as given below. I have a doubt I may not be specifying the
pair coefficients correctly.

your very first step is already having an infinite energy.
that is more likely to be the result of a bad starting configuration.

have you checked it in a visualization program for contacts?
have you tried running it with just one force field type?

cheers,
    axel.

Axel,
I did have an incorrect/bad initial configuration of atoms (incorrect simulation box size specification).
While for these simulations in aluminum, I was getting a “segmentation fault” error which did not allow me to proceed at all, I had a similar incorrect specification of the box size for some simulations in silicon also. But I was able to proceed with the simulations in silicon - though I was struggling to make sense of the results. It does seem getting the correct box size for these simulations in silicon is now yielding reasonable results.

Thanks,
Sreekant