SW:QuantumESPRESSO
Contents
Quantum ESPRESSO
Description
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.
Homepage: https://www.quantum-espresso.org/
Loading the Quantum ESPRESSO modules
Grace Instructions:
List the versions of Quantum ESPRESSO installed:
mla espresso
List the required module dependencies for espresso_version:
ml spider espresso_version
Finally, load espresso_version with the dependencies listed first to setup your environment to run Quantum ESPRESSO:
ml dependencies espresso_version
Terra Instructions:
List the versions of Quantum ESPRESSO installed:
mla espresso
Finally, load espresso_version to setup your environment to run ORCA:
ml espresso_version
Terra Example Job file
A multicore, multinode (56 core) example: (Last updated April 4, 2020)
#!/bin/bash ##NECESSARY JOB SPECIFICATIONS #SBATCH --job-name=QE # Sets the job name to QEJob #SBATCH --time=2:00:00 # Sets the runtime limit to 2 hr #SBATCH --ntasks=56 # Requests 56 cores #SBATCH --ntasks-per-node=28 # Requests 28 cores per node (2 node) #SBATCH --mem=56G # Requests 56GB of memory per node #SBATCH --error=QE.job.e%J # Sends stderr to QE.job.e[jobID] #SBATCH --output=QE.job.o%J # Sends stdout to QE.job.o[jobID] cd $SLURM_SUBMIT_DIR # Change to the directory the job was submitted from module purge # purge all module module load QuantumESPRESSO/6.4.1-intel-2019a # load the module for Quantum Espresso mpirun -np $SLURM_NPROCS pw.x < input > output # run Quantum Espresso pw.x module exit #exit when the job is done
To submit the job to the queue, use the following command:
[ NetID@terra1 ~]$ sbatch jobscript
where jobscript is the name of the job file.
Grace Example Job file
A multicore, multinode (96 core) example: (Last updated Septermber 1, 2021)
#!/bin/bash ##NECESSARY JOB SPECIFICATIONS #SBATCH --job-name=QE # Sets the job name to QEJob #SBATCH --time=2:00:00 # Sets the runtime limit to 2 hr #SBATCH --ntasks=96 # Requests 96 cores #SBATCH --ntasks-per-node=48 # Requests 48 cores per node (2 node) #SBATCH --mem=356G # Requests 356GB of memory per node #SBATCH --error=QE.job.e%J # Sends stderr to QE.job.e[jobID] #SBATCH --output=QE.job.o%J # Sends stdout to QE.job.o[jobID] cd $SLURM_SUBMIT_DIR # change to the directory the job was submitted from module purge # purge all module module load GCC/8.3.0 OpenMPI/3.1.4 iccifort/2019.5.281 impi/2018.5.288 QuantumESPRESSO/6.6 # load the module for Quantum Espresso mpirun -np $SLURM_NPROCS pw.x < input > output # run Quantum Espresso pw.x module exit #exit when the job is done
To submit the job to the queue, use the following command:
[ NetID@terra1 ~]$ sbatch jobscript
where jobscript is the name of the job file.
Ada Example Job file
A multicore (40 core) example: (Last updated April 4, 2020)
#BSUB -J QE # sets the job name to QE. #BSUB -L /bin/bash # uses the bash login shell to initialize the job's execution environment. #BSUB -W 2:00 # sets to 2 hours the job's runtime wall-clock limit. #BSUB -n 20 # assigns 40 cores for execution. #BSUB -R "span[ptile=20]" # assigns 20 cores per node. #BSUB -R "rusage[mem=2700]" # reserves 2700MB per process/CPU for the job (2700MB * 20 Core = 54GB per node) #BSUB -M 2700 # sets to 2700MB (2700MB) the per process enforceable memory limit. #BSUB -o QE.job.o%J # directs the jobs standard output to QE.job.o[jobid] #BSUB -e QE.job.e%J # directs the jobs standard error to QE.job.e[jobid] cd $LS_SUBCWD # change to the directory the job was submitted from module purge # purge all module module load QuantumESPRESSO/6.4.1-intel-2019a # load the module for Quantum Espresso mpirun -np $LSB_MAX_NUM_PROCESSORS pw.x < input > output # run Quantum Espresso pw.x module exit #exit when the job is done
To submit the job to the queue, use the following command:
[ NetID@ada1 ~]$ bsub < jobscript
where jobscript is the name of the job file.
