[gpaw-users] How to set up atoms in serial and perform calculations in parallel

[Alex Eftimiades]

	In short, how might I create an atoms object in serial and perform a  
calculation in parallel? I have some external programs working to set  
up the atoms, and it would just be very convenient to be able to  
separate my code as:


serial (if rank = 0 or something):
     set up atoms...

barrier()

magically distribute atoms object to all ranks

calc={
.....
parallel={....},
}
atoms.set_calculator(calc)

atoms.get_potential_energy()



How might I do this?

Alex Eftimiades