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. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110401/727edd5b/attachment.htm>