[QE-users] Calculation Error with pw.x on compute Canada cluster

[Rutika Savaliya]

Hello
My name is Rutika. I run quantum espresso calculation on the Cedar cluster on computeCanada. I am facing calculation error on the cluster for my relaxation calculation of MoN slab. My calculation starts and ends abrutly after 2 or 3 iterations. I wanted to know if the issue is regarding my input file or the version of quantum espresso. I am running calculation on cedar with using run.sh file as below:

#!/bin/sh
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=48
#SBATCH --time=08-00:00
#SBATCH --mem=0
#SBATCH --account=def-jkopysci

module load StdEnv/2020 quantumespresso/6.6

srun pw.x -i < pwx_Slab.in > pwx_Slab.out


My input file and error I have attached in this mail. Please let me know if the there is any issue with my input file.

Thank You.
Regards,
Rutika
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210416/7c839f88/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: slurm-66867206.out
Type: application/octet-stream
Size: 490134 bytes
Desc: slurm-66867206.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210416/7c839f88/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pwx_Slab.in
Type: application/octet-stream
Size: 4009 bytes
Desc: pwx_Slab.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210416/7c839f88/attachment-0001.obj>