Quantum ESPRESSO is a materials modeling program designed for nanoscale materials simulations and electronic structure computation.
Using Quantum ESPRESSO on RCC Resources
Quantum ESPRESSO requires the
gnu module to be loaded. Additionally, the
gnu openmpi modules must be loaded if you want to do parallel execution of the various QuantumESPRESSO programs. All Quantum ESPRESSO internal packages are installed:
PWscf (PW), Plane-Wave Self-Consistent Field CP (CPV), Car-Parrinello Molecular Dynamics PostProc (PP), post-processing and analysis Tools PHonon, phonons with Density-Functional Perturbation Theory PWneb (NEB), Nudged Elastic Band
Documentation for these packages can be found here. In addition, an excellent tutorial for using Quantum ESPRESSO is available at this QE Tutorial Site. When running Quantum ESPRESSO, the mpirun command will be similar to the following form:
pw.x -inp [input file] > [output file]
pw.x executable can be replaced with another package's executable such as
neb.x. More options and explanations are available on the Quantum Espresso website.
Running Quantum ESPRESSO in Parallel on RCC Resources
It is possible to use Quantum ESPRESSO on HPC in Parallel using the GNU OpenMPI module in tandem with the various software components of Quantum ESPRESSO. For example, one possible SLURM submission script could be as follows:
#!/bin/bash #SBATCH -J MyJob #SBATCH -p genacc_q #SBATCH -n 16 #SBATCH -t 10:00:00 module load gnu-openmpi srun pw.x -in infile.scf.in > outfile.scf.out
This code would allow you to run the
pw.x program in parallel on 16 processors. You can adjust the -n, -p and -t parameters as needed and replace the program call after srun to any program in the Quantum ESPRESSO suite. See the Quantum Espresso website for details on the various programs in the suite and how to call them and what arguments must be passed to the program.