Quantum Espresso
Overview
Quantum Espresso is a suite of applications for performing electronic structure calculations using Density Functional Theory (DFT). At its core are two principal applications, PWscf and CP, for performing plane wave self-consistent field calculations and Carr-Parrinello molecular dynamics respectively. There are also applications for studying properties such as phonons and excitation spectra, as well as chemical reaction pathways. Version 6.7 is installed on CSF4.
Set up procedure
module load quantumespresso/6.7-iomkl-2020.02
Running the application
Serial batch job submission
The following batch script will launch a serial job and run the PWscf application, pw.x:
#!/bin/bash --login #$ -cwd # App will run from current directory module load quantumespresso/6.7-iomkl-2020.02 pw.x myqejob.in > myqejob.out
Submit the job to the queue by running sbatch jobscript.sh, where jobscript.sh is the name of your batch script.
Single node parallel batch job submission (2-32 cores)
The following batch script will request 8 cores and again run pw.x. To use multiple processes we need to launch the application with mpirun:
#!/bin/bash --login
#SBATCH -p multicore # (or --partition=multicore)
#SBATCH -n 16 # (or --ntasks=16) Number of cores 2--40
module load quantumespresso/6.7-iomkl-2020.02
mpirun pw.x myqejob.in > myqejob.out # No need to specify -np, mpirun will detect this
Again submit the job to the queue by running sbatch jobscript.sh, where jobscript.sh is the name of your batch script.
Multi-node parallel batch job submission (multiples of 24 cores, minimum 48)
Large DFT jobs can be very demanding, requiring the aggregate CPU resources and RAM of multiple nodes. The application is launched in exactly the same manner as before, but this time we request the mpi-24-ib.pe parallel environment:
#!/bin/bash --login
#SBATCH -p multinode # (or --partition=multinode)
#SBATCH -n 80 # (or --ntasks=80) Number of cores 80 or more in multiples of 40
module load quantumespresso/6.7-iomkl-2020.02
mpirun pw.x myqejob.in > myqejob.out # No need to specify -np, mpirun will detect this
Once again submit the job to the queue by running sbatch jobscript.sh, where jobscript.sh is the name of your batch script.
Further info
Updates
None.