MPI process issues in 'gcmc'


I recently just started learning lammps to run gcmc.

I managed to write the input script, but I have ran into issues like : ERROR: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process. (…/fix_gcmc.cpp:728)

I just attached a pictures of my input files. Is there a way to fix the issue relevant to the MPI process? (I’m using 20200303 version of lammps).

Thank you for your help!

Not really. What fix gcmc does is rather complex and convoluted. The fact that LAMMPS uses domain decomposition for parallelization is making matters more complicated for MC moves.

The complication comes from applying MC moves to molecules. If you can do without (i.e. only want insertions/deletions), then the latest version of LAMMPS will allow you to run in parallel with MPI, otherwise only multi-thread parallelization is available.

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Thank you, akohlmey!!! This helps :slight_smile: