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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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
