[QE-users] Error Message while performing SCF.in

[Cignarella Chiara]

Dear Jahid,


for the modules it really depends on the cluster (you should check, if present, with 'module spider[ or similar).


But firstly, you should try run with:


srun (or mpirun) -n #number of cores(24 in your case) pw.x -in scf.in > scf.out


Lastly, I don't know your cluster rules, but 600 hrs seems a bit over the limits.


Best
Chiara Cignarella
THEOS, EPFL Lausanne
Switzerland

________________________________
Da: Md. Jahid Hasan Sagor <md.sagor at maine.edu>
Inviato: mercoledì 21 giugno 2023 15:46:05
A: Cignarella Chiara; Quantum ESPRESSO users Forum
Oggetto: Re: [QE-users] Error Message while performing SCF.in

HI Chiara Cignarella,

Thank you for your response and time. I am running it on cluster and the job file I submitted as following
%%%%%%%%%%%%%
#!/usr/bin/env bash
#SBATCH --job-name=hasanjob
#SBATCH --nodes=1                       # node count
#SBATCH --ntasks-per-node=1         # number of tasks per node
#SBATCH --cpus-per-task=24            # cpu-cores per task (>1 if multi-threaded tasks)
#SBATCH --mem-per-cpu=5gb                    # Job memory request
#SBATCH --time=600:00:00               # Time limit hrs:min:sec
#SBATCH --output=sdc.txt              # Standard output and error log
#SBATCH --partition=epyc             # MOAB/Torque called these queues

module unload mvapich2
module load mvapich2-intel/2.3.5
module load quantum-espresso

pw.x < scf.in<http://scf.in> > scf.out

%%%%%%%%%%%%%%%%%%%


Please let me know if you find any mistakes.

Thank you

Best
Md Jahid Hasan

On Wed, Jun 21, 2023 at 4:05 AM Cignarella Chiara via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>> wrote:

Dear Jahid,


this doesn't seems an error due to the input file, which look's good. It seems more a problem of the modules/compilers. Are you running on a cluster? Did you load all the necessary modules before (the same ones you use to compile Quantum Espresso)?



Best

Chiara Cignarella

THEOS, EPFL Lausanne

Switzerland

________________________________
Da: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> per conto di Md. Jahid Hasan Sagor <md.sagor at maine.edu<mailto:md.sagor at maine.edu>>
Inviato: mercoledì 21 giugno 2023 00:44:38
A: Quantum ESPRESSO users Forum
Oggetto: [QE-users] Error Message while performing SCF.in

Hi,

Can anyone please help to identify why I am getting an error message while running the scf.in<http://scf.in> (GaAs)? sdc.txt attached here is the error message. And scf.in<http://scf.in> is also attached here. I couldn't find my mistakes to prepare the scf.in<http://scf.in>. Your help is much appreciated.

Best
Md Jahid Hasan
Mechanical Engineering
University of Maine, USA
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