On Wed, 2023-03-22 at 13:45 +0100, Matic wrote:
> Hi,
>
> you can add:
>
> prefix "mpirun -np X"
>
> to your pwtk script (where X is the number of processors);
> this can also be specified in your local ~/.pwtk/pwtk.tcl file so
> that you don't have to add it to every script when running on a
> particular machine
In addition, the specification can be made "automatic" by adding the
following snippet to ~/.pwtk/pwtk.tcl
# get the number of available processors
set np [exec nproc]
while { [catch {exec mpirun -n $np echo yes}] } {
set np [expr { $np > 2 ? $np / 2 : 1 }]
}
prefix mpirun -n $np
This will automatically determine the number of cores on your computer
and use them for running QE executables.
Regards, Tone
--
Jožef Stefan Institute, Ljubljana, Slovenia
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