restart files missing pair coeffs when using lj/cut and tersoff hybrid

LAMMPS LAMMPS Mailing List Mirror
1

Dear LAMMPS devs,

I’m running a simulation with 2 slabs - one slab is modeled with OPLS while the other is modeled with Tersoff. Hence, I am using:

pair_style hybrid lj/cut/coul/long 10.0 12.0 tersoff

When I began the simulation, I read in a data file with all the pair coeffs in this form:
n lj/cut/coul/long eps sigma

After running the simulation, I wrote a restart file using write_restart and have since tried to load the restart file in a subsequent simulation but I get the error that the pair coeffs are missing. When I use the -r command line switch to make a data file, the pair coeffs are also missing. I’m using the Oct 9th, 2014 version of LAMMPS.

It’s not a critical issue since I have just redefined the pair coeffs in the input script but it would be nice if this could be fixed. Unless of course this is simply a user error, in which case I’d appreciate guidance. Thank you!

Alex

2

It is not an error but a designed feature. From pair_style tersoff’s doc page, “This pair style does not write its information to binary restart files, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file.”.

Ray

3

More generally, no potential in LAMMPS that

needs an input file of info (EAM, Tersoff, other many-body potentials),
writes any info to the restart file. You have to re-read
the potential file in your new input script.

Steve