[lammps-users] additional potential in super parallel computer clusters

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1

Hello Lammps

I wrote a potential file (pair_XXXX.cpp)by myself, and I am using the super parallel computer clusters. I put the pair_XXXX.cpp and pair_XXXX.h in the src/ then I run the command make pg under src/. I got the file lmp_pg. But when I use this lmp_pg < in.name it returns the ERROR: Invalid pair style. But when I use the same pair_XXXX.cpp and pair_XXXX.h in my notebook(serial computer) I got the lmp_serial I do not have any ERROR. In super parallel computer clusters I can use all the potentials which comes with lammps. In parallel how may I include the additional potential?

Thanks a lot

Anderson

2

Anderson,

Did you remember to modify the style_user.h file to include your new
potential?

Jon Z.

3

Jon Z is correct - you need to also modify pair_style.h. There is no
difference in building/using LAMMPS on a small desktop vs large parallel
machine.

Steve