Hello All,
I have noticed that the restart2data tool does not support the reax FF
when I try to convert a binary restart file to ascii (in order to
resize the simulation box, as someone
was inquiring in an other email). Is there a patch to fix that?
Best regards,
Paolo Valentini
I'm not sure what you mean. The restart file contains no information
about ReaxFF or any other potential that relies on values tabulated
in files (Tersoff, SW, EAM, MEAM, etc). You need to re-specify
the pair_style and pair_coeff commands in your input script, whether
you start from a data or restart file.
Steve
Well, this is the error message that I get:
$ ../../../lammps-03Apr09/tools/restart2data ./restart.res
./data.indenter.sphere10 ./in.indenter.sphere10
Reading restart file ...
ERROR: Unknown pair style reax
I get the same error with or without specifying the input file (which
should contain the information on the force field).
Maybe I am not using the tool correctly?
Regards,
Paolo Valentini
Just posted a patch for this. Restart2data just
needs to skip the value written into the restart file.
My previous comments about needing to re-specify
the pair_style and coeffs are still correct.
Thanks,
Steve