[lammps-users] Fix gcmc not supporting full_energy with molecules and MPI.

[javed]

Hii,

I am getting the error as “Fix gcmc not supporting full_energy with molecules and MPI”

Any solution?

[lammps-users]

There is some additional fine print that is discussed here:

fix gcmc not supporting full_energy with molecules and MPI. Where does the problem lie ?

Dear LAMMPS users, After upgrading to the latest version of LAMMPS, I noticed that fix gcmc does not support full_energy option with molecules and MPI parallelization whereas it used to in older versions. This error is not documented, but I have read in a previous thread that the developers added a check to the source code to prevent using those options all together as they cause ‘’incorrect trajectories’’. I can imagine many problems arising from running hybrid MC/MD simulations… And I would …

As a result of that discussion, the error condition now is:

(full_flag && (exchmode == EXCHMOL || movemode == MOVEMOL) && comm->nprocs > 1)

So, if you set mcmoves 1.0 0.0 0.0, you should be able to run in parallel.

Aidan