I need to use the GPU package to accelerate my simulation. But I understand GPU nothing. So, Could you give me some suggestions about: (1) How can I make the effitiency best ? (2) If the GPU support the fix gcmc or not?
There is no support for the fix gcmc command itself in any of
the GPU options LAMMPS provides. A first step would be for
you to just run dynamics (MD) for your system and see if
you can successfully use either the GPU or Kokkos package
to accelerate what you doing. Then add additional fixes,
like gcmc and see how that affects the performance.
You can use the GPU package in combination with fix gcmc in many cases. It is mostly determined by whether or not your force field supports it.