Fix Eiger configuration.

[yakutovicha]

fixes https://github.com/aiidalab/aiidalab-qe/issues/105

Unfortunately, I don't have access to Eiger. @mbercx, if you can test this, that would be awesome.

[yakutovicha]

@mbercx can you try to run a job? Unfortunately, that is where most of the issues appeared, see https://github.com/aiidalab/aiidalab-qe/issues/105.

[yakutovicha]

and share the submission script, if possible :)

[mbercx]

@mbercx can you try to run a job? Unfortunately, that is where most of the issues appeared, see aiidalab/aiidalab-qe#105.

Haha, sorry, I forgot it was related to that issue. Will be less lazy and do proper QE testrun 😅

[mbercx]

The pw.x code should also be updated, since QE v6.7 is no longer available:

label: "pw-6.8"
description: "QuantumESPRESSO 6.8.0 compiled by CSCS"
input_plugin: "quantumespresso.pw"
on_computer: true
remote_abs_path: "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x"
prepend_text: |
  module load cpeIntel
  module load QuantumESPRESSO/6.8.0
append_text: " "

[yakutovicha]

The pw.x code should also be updated, since QE v6.7 is no longer available:

that is done just now.

[mbercx]

Just tried from my work station, and it seems to work fine! 🚀

and share the submission script, if possible :)

Here you go:

#!/bin/bash
#SBATCH --no-requeue
#SBATCH --job-name="aiida-4681"
#SBATCH --get-user-env
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=128
#SBATCH --time=12:00:00

### computer prepend_text start ###
#SBATCH --partition=normal
#SBATCH --account=mr0
#SBATCH --constraint=mc
#SBATCH --hint=nomultithread

export OMP_PROC_BIND=close
export OMP_PLACES=cores
### computer prepend_text end ###

export OMP_NUM_THREADS=1
module load cpeIntel
module load QuantumESPRESSO/6.8.0

'srun' '-n' '128' '/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x' '-in' 'aiida.in'  > 'aiida.out' 

We should also really run with npool parallellisation, but that is not a problem to be solved here.