re-compiling lammps with modified rebo potential

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1

Dear Lammps users
I am using lammps vesrsion-1Feb-2014. Now i want to use a modified rebo potential file for Mo-S system. So i recompiled my lammps with following steps

  1. cd src
    2.make “clean-all”
  2. cp pair_rebomod.h and pair_rebomod.cpp to src
  3. then re-compile lammps.
    The object file created was succesfully tested (lmp_g++ <in.input )

but when i am trying to use the same object file for parallel runs , after minimization it is printing nan during the NVT ensemble runs
Any comment over this

2

My first guess is that your new potential has a bug. You
will need to debug it. E.g. verify that you get the same energy and
forces in serial or parallel.

Second, you probably want to upgrade to a more current version of

LAMMPS, in case some issue has been fixed that is affecting you.

Unlikely, but worth doing.

Steve

3

If my guess is correct, the Mo-S REBO potential source code you obtained (most likely from UF or U Ark) was written quite a while ago. There has been a lot of changes to LAMMPS’ main distro and it is very likely that the REBO code you have is not compatible any more. It seems to me you have two options:

  1. Modify the REBO code to make it compatible with the current LAMMPS. Pay special attention to “pack_comm” that should have been changed to “pack_forward_comm”.

  2. Ask the person who gave you the REBO code when it was written. Then use a rather old version of LAMMPS, particularly a version that corresponds to your REBO code.

Ray