[Wien] error while loading shared libraries libmpi_usempif08.so.40

[Peter Blaha]

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 
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at 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
>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>     Email: blaha at theochem.tuwien.ac.at
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at