QuantumEspresso

QuantumEspresso. It 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.

Usage

Example script : test-quantum-espresso.sh

#!/bin/bash

#SBATCH --job-name=qe_test
#SBATCH -o qe_out%j.out
#SBATCH -e qe_err%j.err
#SBATCH -N 4
#SBATCH --ntasks-per-node=4
#SBATCH -p agustina_thin

export OMP_NUM_THREADS=4
export MKL_NUM_THREADS=4

# loads OpenMPI or MPICH and Quantum Espresso modules
# load one of them
#module load mpich/3.4.3-ucx
module load openmpi4/4.1.4

# load QuantumEspresso module
module load quantum-espresso/7.3.1

# run the application
#mpirun $QE_BIN/./pw.x -i nscf.in > nscf.out
mpirun pw.x -i nscf.in > nscf.out

Submit with :

sbatch --account=your_project_ID test-quantum-espresso.sh

It is also available the QuantumEspresso GPU version with nvfortran, CUDA/OpenACC:

Example script : test-quantum-espresso-gpu.sh

#!/bin/bash
#SBATCH --job-name=qe_gpu
#SBATCH -o qe_out%j.out
#SBATCH -e qe_err%j.err
#SBATCH -N 1
##SBATCH -p agustina_thin
#SBATCH -p rasmia_ada

module load quantumespresso/7.4.1_gpu

ls -al $QE_BIN

ls -al $QE_HOME

nvidia-smi -L

export CUDA_VISIBLE_DEVICES=0,1,2,3

mpirun $QE_BIN/cp.x --help

echo "done!"

Submit with :

sbatch --account=your_project_ID test-quantum-espresso-gpu.sh

More info :

• https://www.quantum-espresso.org/