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numat / RASPA2

NO LONGER UPDATED. Use the official repository.
https://github.com/iraspa/RASPA2
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RASPA2 Compilation with MPI #47

Open kumarvirendra opened 4 years ago

kumarvirendra commented 4 years ago

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

Zhaoli2042 commented 4 years ago

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

kumarvirendra commented 4 years ago

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

Zhaoli2042 commented 4 years ago

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 commented 4 years ago

Thanks!

kumarvirendra commented 4 years ago

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