Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
QE pseudo Directory
/data/apps/Quantum-Espresso/IntelMPI/pseudo_espresso
Job Submission script
Example can be copied from /data/jobscript/Quantum-Espresso
Explanation is given below in Blue.
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#!/bin/bash
#SBATCH --partition=cpu-lm # include the appropriate partition, node, ntasks, ntasks-pernode for the respective SLURM key
#SBATCH --ntasks=256
#SBATCH --job-name=Quantum-Espresso
#SBATCH --output qe.%J.out
#SBATCH --error qe.%J.err
###Inputs###
### modify the appropriate version of the executable
export exec_name=/data/apps/Quantum-Espresso/IntelMPI/6.3/bin/pw.x
#export exec_name=/data/home/deepak.agrawal/test/hw
## modify the input file along with the complete path
export input_name=/data/home/lenovo/BMT/job/qe/inputs/ausurf.in
ulimit -s unlimited
module purge
module load compiler/2022.0.2 mkl/2022.0.2 mpi/2021.2.0
export I_MPI_FABRICS=shm:ofi
export UCX_TLS=sm,ud
export UCX_NET_DEVICES=mlx5_0:1
export FI_PROVIDER=mlx
export OMP_NUM_THREADS=1
export I_MPI_PIN_ORDER=bunch
export I_MPI_PIN_DOMAIN=core
##Application Execution###
#{ time mpiexec.hydra -np $SLURM_NPROCS -genvall -ppn $SLURM_NTASKS_PER_NODE ${exec_name}; } > qe_${SLURM_JOB_ID}.pwx.out 2>&1
{ time mpiexec.hydra -np $SLURM_NPROCS -genvall -ppn $SLURM_NTASKS_PER_NODE ${exec_name} -ntg 2 -ndiag 196 -input ${input_name}; } > qe_${SLURM_JOB_ID}.pwx.out 2>&1
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