In any queuing system there is a way that your job gets to know which
nodes you have.
Then use a script to write the .machines file on the fly. Examples at:
http://www.wien2k.at/reg_user/faq/
Am 8/6/21 um 8:12 AM schrieb venky ch:
Dear Prof. Blaha,
Thank you for your reply.
Yes, I have also loaded the module intel in the job script.
Further, I would like to know that If there is no way to get the
nodelist from a HPC, then how one could write the .machines files to run
the mpi parallelization. Is there any way to have a universal .machines
file so that it runs in different types of clusters (a script that it
automatically generates the content within the .machines file depending
on the cluster environment)
thanks
Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India
On Fri, Aug 6, 2021 at 11:02 AM Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
You mentioned that you loaded the module intel when compiling wien2k.
Did you also load this module when running the code ?
PS: Please read the UG about k-point and mpi parallelization.
Am 06.08.2021 um 06:50 schrieb venky ch:
> Dear Prof. Marks,
>
> Thanks for your reply. Before installing the Wien2k, I have
loaded the
> module intel which drives me to the mpi path as defined in the
> WIEN2k_OPTIONS. Further, these
switches "current:OMP_SWITCH:-qopenmp &
> current:OMP_SWITCHP:-qopenmp" are automatically selected.
>
> I would like to know, Is there any relation to the mentioned
error and
> OMP_SWITCH.
>
> Do you suggest that I must install wien2k by loading the mpich
module
> instead of the intel module.?
>
> thanks
>
> Venkatesh
> Postdoctoral Fellow,
> Department of Instrumentation and Applied Physics
> IISc Bangalore, India
>
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
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