The ABINIT Users Mailing List ( CLOSED )

[david.hendry@mandmd.com.au]

Hello,

Low concentrations of doping requires large unit cells.  Large unit cells 
require few k-points.  5.3.4 seems to have parallelisation over k-points 
only, therefore there seems to be less potential for parallelisation and 
hence memory distribution as systems grow in size.  Specifically, a unit cell 
with 48 atoms and 20 k-points needs more RAM per cpu (>2GB) than can be 
provided when the system is parallelised over 20 cpus.

Is there a way to get around this?  I notice 5.4.3 includes beta FFT/band 
parallelisation.  Would this allow more efficient distribution of memory 
across a number of cpus larger than the number of k-points?

Thanks in advance,

David.