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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 1:45:50 PM PST - Thu, Jan 10th 2013 |
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The nwpw module parallelizes over the FT grids, orbitals, and kpoints (for BAND). For the PSPW code, this parallelization is fully functional and the code automatically figures out how it distributes the cpus. For the BAND code, the orbital parallelization hasn't been turned on, and because of this I've just kept the default parallelization to be just over the FT grids.
Therefore for BAND it's reasonable to set the 3rd column in np_dimension to the number of kpoints, i.e.
np_dimensions -1 -1 nkpoints
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