MPI and Phonon Task 200

Elk Users
dtompsett
2013-07-16
2013-07-17
  • dtompsett

    dtompsett - 2013-07-16

    Dear All,

    I have recently attempted to use Elk for a phonon calculation on a 8 atom unit cell. However, I have received messages:
    Using MPI, number of processes : 32

    Info(main): current task : 200
    Info(main): MPI process 1 idle for task 200
    Info(main): MPI process 9 idle for task 200
    Info(main): MPI process 23 idle for task 200
    Info(main): MPI process 19 idle for task 200

    Does this mean that I can't use MPI for supercell phonon calculations?

    Many thanks,
    David.

     
  • Markus

    Markus - 2013-07-17

    Hi David,

    this is what it means. You can parallelize the supercell calculations by running elk on multiple nodes individually (log in and open a "screen" for the calculation). The code takes automatically care of which q-vectors and polarizations need to be computed. This is also described in the manual.

    Markus

     

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