[QE-users] File not found when finding pseudopotential in supercomputer

[Daniel Rothchild]

Hi Bill,

I don't see any issues with how you're telling QE where to find the
pseudopotentials. I'm not sure what your HPC setup is, but is it possible
that the Scratch/ directory is different on the login nodes vs. the compute
nodes? If you run an interactive job on a compute node, are you able to see
the pseudopotentials in Scratch/? And if so, does it work if you launch
pw.x on the node manually? You could try moving the pseudopotential files
to the same directory as the input file and change pseudo_dir in
N-graphene.in to be './'

Otherwise, I'm not sure what the issue might be. I'm not familiar with
gerun, but maybe you could just run mpirun directly in your submission
script instead?

Daniel Rothchild

On Sat, Jun 1, 2024 at 5:40 PM Guo, Mr Yiming (Bill) Guo <
yiming.guo.22 at ucl.ac.uk> wrote:

> Dear QE Expert,
>
> I am a new user of Quantum Espresso and I am currently running my
> calculations on a supercomputer. However, I have encountered an issue where
> I keep receiving the following error message:
>
>   file
> /home/ucecuof/Scratch/pseudo/Forpractice/C.pbe-n-kjpaw_psl.1.0.0.UPF not
> found
>
> I am certain that the UPF file is located in the specified directory.
>
> I am not sure if there is an issue with the file itself or if there is an
> error in my script.
>
> Below, I have included the relevant file and script. Could you kindly
> assist me in identifying the problem?
>
> Input File: N-graphene.in
>
> Submission Script: Job_QE
>
> Crash file: Crash
>
> Error File: For-JOB-QE.e148225
>
> I would greatly appreciate your guidance on resolving this issue.
>
> Thank you for your assistance.
>
> Best regards,
> Bill(Yiming) Guo
>
>
>
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