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Parallelisation of the schroedinger solver

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  1. Ross Maspero


    Hi,

    I was juts wondering if the automatic distribution of k-points across mpi-processes has been implemented into the schroedinger solver yet because I have tried to run it in serveral different configurations and it only seems to be able to partition it spatially

    Regards

    Ross

  2. Tillmann Christoph Kubis


    Hi, Schroedinger runs in parallel. All you have to do is to define your number of k-points and call nemo5 with mpiexec -n number_of_CPUs. Please let us know if that works for you. Thanks, Tillmann

  3. Ross Maspero


    Hi,

    I think I have realised what was confusing me. I was using firstly using the opnempi instead of mpich2 and then when I used mpich2, it didnt look like it was working because it only output one of the processes to terminal

    Thank you

    Ross

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