[Wien] Anyone ever compiled with pessl before?

[Chiung-Yuan Lin]

Dear all,
 First I would like to thank Vladimir's advice on PESSL and SCALAPACK.

 Here I have other questions:
i)  Can I run k-point parallelization (a 4000-k-point case) on
    a single queue (with 32 processors) of our machine? If yes, do I make
    my .machines file

    1:hostname:32

    and then x run_lapw -c -p? Are any other commands like granularity or
    extrafine recommended in my .machines file?
ii) For fine grained parallelization, do I make the same .machines file
    as i)? The command x run_lapw -c -p seems to initialize k-point
    parallelization. Is there a way to run fine grained using run_lapw,
    or I must use some other ways to initialize fine grained?

 I ask because I want to know which paralleliztion scheme (purely fine
grained or purely k-point parallelization) makes my case run faster?

Thank you
Chiung-Yuan


Vladimir Timoshevskii wrote:
>
> Dear Chiung-Yuan,
>
> We have here IBM-SP4 machine with PESSL, and we tried to compile a
> parallel version.
> Unfortunately, PESSL is not completely compatible with SCALAPACK (on the
> MPI level). You need either to change the code yourself, or to compile
> the standard SCALAPACK.
> However, standard scalapack appeared to be not very efficient for IBM.
>
> Good luck,
> Vladimir.