Quantum ESPRESSO¶

Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials.
Usage¶
Quantum ESPRESSO module¶
Quantum ESPRESSO has to be loaded using Lmod prior to running it.
$ module load QuantumESPRESSO
Once the module has been loaded you will need to set some enviroment variables:
You can also list all available versions using Lmod's spider command:
$ module spider QuantumESPRESSO
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QuantumESPRESSO:
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Description:
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling at the nanoscale. It is
based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft). - Homepage: http://www.pwscf.org/
Versions:
QuantumESPRESSO/4.3.2-intel-2017a
QuantumESPRESSO/6.2-intel-2017b-hybrid
QuantumESPRESSO/6.2-intel-2017b-mt
QuantumESPRESSO/6.2-intel-2017b
QuantumESPRESSO/6.2.1-develop-54a55df0-intel-2017b-hybrid
QuantumESPRESSO/6.2.1-develop-54a55df0-intel-2017b-mt
QuantumESPRESSO/6.2.1-develop-54a55df0-intel-2017b
QuantumESPRESSO/6.2.1-intel-2017b-hybrid
QuantumESPRESSO/6.2.1-intel-2017b-mt
QuantumESPRESSO/6.2.1-intel-2017b
QuantumESPRESSO/6.3-intel-2018a
QuantumESPRESSO/6.4-intel-2018a
QuantumESPRESSO/6.5-intel-2019b
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For detailed information about a specific "QuantumESPRESSO" module
(including how to load the modules) use the module's full name.
For example:
$ module spider QuantumESPRESSO/6.5-intel-2019b
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Loading the module for QuantumESPRESSO will also give you access to yambo
binary and some utilities such as wannier
.
How to run Quantum ESPRESSO on Atlas¶
Batch script for parallel execution of Quantum ESPRESSO on Atlas EDR
#!/bin/bash
#SBATCH --partition=regular
#SBATCH --job-name=QuantumESPRESSO_job
#SBATCH --mem=200gb
#SBATCH --cpus-per-task=1
#SBATCH --nodes=8
#SBATCH --ntasks-per-node=48
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err
module load QuantumESPRESSO/6.6-intel-2020a
srun --cpu_bind=cores pw.x -input input.in
Warning
After loading the module the value of OMP_NUM_THREADS
is equal to 1. If you want to activate the hybrid MPI+OpenMP parallelism you would need to adjust the value of said variable and tweak the batch script accordingly.
Batch script for MPI+OpenMP execution of Quantum ESPRESSO on Atlas EDR
#!/bin/bash
#SBATCH --partition=regular
#SBATCH --job-name=QuantumESPRESS_job
#SBATCH --mem=200gb
#SBATCH --cpus-per-task=8
#SBATCH --nodes=8
#SBATCH --ntasks-per-node=6
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err
module load QuantumESPRESSO/6.6-intel-2020a
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
srun --cpu_bind=cores pw.x -input input.in