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