[Wien] MPI Strategy

[David Tompsett]

Dear All,

I have recently moved my Wien2k calculations to a new machine (Hector in the
UK). This machine does not allow passwordless ssh and therefore disables the
k-point parallel part of Wien2k. I therefore want to clarify some points
about how MPI (chiefly lapw1_mpi) works in Wien2k.

If I run a calculation with say 5 k-points using 5 nodes that each have 24
cores, then will the MPI call of lapw1_mpi split the 5 k-points over the 5
nodes? Or will it simply run the k-points one at a time, using all 120 cores
for each one?

Is there any documentation I can read about the MPI parallel strategy more
generally?

Many thanks,
David Tompsett.
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