RASPA2 Compilation with MPI

[kumarvirendra]

Can i compile RASPA2 with openmpi or mpich or on Intel Parallel Studio for parallel computation.

[Zhaoli2042]

I don't think you can. RASPA is a serial code.

[kumarvirendra]

It's taking too much time to simulate in a serial mode.

[Zhaoli2042]

It depends on what you are trying to do. Some simulations do take a long time, but that depends on the nature of the simulation itself. I haven't tried myself, but I doubt that parallelization will scale well for GCMC simulations. And most of the time, you don't need parallelization for MC simulations. Hope it helps. :)

[kumarvirendra]

Thanks!

[kumarvirendra]

I have around 700 atoms in a unit cell and I want to perform GCMC simulations