[lammps-users] GCMC not working for molecules.

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1

Dear LAMMPS users,

I am using LAMMPS version 8 Apr 2021. I am trying to do GCMC for dodecane molecules, but I keep getting the error message that “fix gcmc currently does not support full_energy option with molecules”. Is there a way to implement gcmc for molecules in LAMMPS? Please let me know.

Thanks

Arijit

2

Dear LAMMPS users,

I am using LAMMPS version 8 Apr 2021. I am trying to do GCMC for dodecane molecules, but I keep getting the error message that “fix gcmc currently does not support full_energy option with molecules”. Is there a way to implement gcmc for molecules in LAMMPS? Please let me know.

you didn’t quote the entire error message, which is: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process.

there have been lengthy discussions on the subject that you can find in the mailing list archives.
the conclusion is that you cannot use MPI parallelization if you need to use the full_energy option.
this is non-trivial to fix in the source code.

axel.

3

Hi,

Is it possible to resolve this issue using GPU?

Thanks

Arijit

4

Hi,

Is it possible to resolve this issue using GPU?

not sure. you would have to try it out. could be complicated since using the GPU requires additional steps to transfer data between the host and the GPU and it is not likely that fix gcmc has ever been tested for that. the barrier for using multi-threading via USER-OMP is lower, but even there it is not guaranteed to work correctly. you would have to test it and see if the results are comparable to serial execution.

axel.