[QE-users] Error while using PWTK

[Matic Poberznik]

Dear Naimi,


the error is likely in the command 'mpirun pwtk ...', on a remote system 
you should launch something like:


pwtk --slurm eos.pwtk


where you have to make sure you properly configured the 
~/.pwtk/slurm.tcl file. This file contains instructions for pwtk on how 
to generate the submission script with your job scheduler (slurm).

For more instructions on how to set it up, see here:


https://pwtk.ijs.si/install-tutorial.html


under "Configuring PWTK on HPC machines"


Best,


Matic Poberznik

--
Jozef Stefan Institute, Ljubljana, Slovenia


On 8/26/24 17:43, NAIMI SALMA wrote:
> Dear users,
>
> I installed PWTK 3.0 in  my environment of an HPC. I'm trying to run 
> the calculation of eos.pwtk using the command 'mpirun pwtk eos.pwtk' 
> but the estimator files are not generated.
> My 'eos.pwtk' file contains:
>
>     import NiO.pwtk
>     eos_run my_input
>
> The 'NiO.scf.out' file is generated but I also get an 
> 'NiO.scf.out.error' file . When I open 'my_input.d' directory, I find 
> that it only contains the following files:'my_input.estimator-1.in', 
> 'my_input.estimator-1.out', 'my_input.estimator-1.out.error'.
>
> 'my_input.estimator-1.out' file contains only this line:
>
>       ### Running on host: slurm-compute-h24d8-u13-svn2
>
> and  'my_input.estimator-1.out.error' file contains:
>
>     *** An error occurred in MPI_Init_thread
>     *** on a NULL communicator
>     *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now
>     abort,
>     ***    and potentially your MPI job)
>     [slurm-compute-h24d8-u13-svn2:1009590] Local abort before MPI_INIT
>     completed completed successfully, but am not able to aggregate
>     error messages, and not able to guarantee that all other processes
>     were killed!
>
>
> Could you guide me on how to solve this problem please?
>
> You'll find bellow a screenshot of the files used and generated.
>
> Kind  regards,
>
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