Download Quantum Espresso
Elenor Pickle
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper, we present a motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing.
Hi, @hcarDo you still wish to maintain this package? If not, please disown it or add me as a co-maintainer cause I already have a full featured PKGBUILD for quantum espresso. Also I can just give it to you if you'd like to proceed alone.
Quantum Espresso is an open-source software package used for quantum simulations in materials science. It is important because it allows researchers to model and study the behavior of materials at the atomic level, providing valuable insights into their properties and potential applications.
Version 6.2.1 of Quantum Espresso has been benchmarked on bebop for both the Broadwell and Knights Landing nodes. These builds can be found in subfolders of /soft/espresso/6.2.1/bebop/bdw,bdw-omp,knl-omp. There are sample bash scripts which can be submitted as batch jobs through slurm (sbatch) for each architecture in these folders.
Note that the MPI/OpenMP hybrid version will give better parallel scaling on more nodes than the pure MPI builds. A comparison of the MPI/OpenMP hybrid binaries on BDW and KNL nodes is shown below. These binaries can be found in the bdw-omp/bin and knl-omp/bin subfolders of /soft/espresso/6.2.1/bebop. The binaries in /soft/espresso/6.2.1/bebop/bdw/bin are pure MPI binaries.
Note that the most recent version of Quantum Espresso built on bebop is 6.4.1. It performance should be slightly better than 6.2.1 and can run with the same scripts. The broadwell build in /soft/espresso/6.4.1/bdw/bin is a pure MPI build. The knl build in /soft/espresso/6.4.1/knl/bin is a hybrid MPI/openMP build. The knl build in soft/espresso/6.4.1/knl/bin is also a hybrid MPI/openMP with the libxc library added to expand the functionals which can be used in Quantum Espresso.
Quantum Mobile provides a uniform environment for quantum mechanical materials simulations. Simulation codes are set up and ready to be used either directly or through the AiiDA python framework for automated workflows and provenance tracking.
To use Quantum ESPRESSO, you need to load a module (see Using modules). You can see available versions using module avail quantumespresso or module spider quantumespresso, and load one with (for example), module load quantumespresso/6.6.
Quantum ESPRESSO (QE) is a suite of codes for electronic structure calculations and materials research. This code uses Density Functional Theory calculations with periodic boundary conditions to estimate energies, forces, and other properties of atomic scale systems. QE runs in parallel (MPI and OpenMP) and is based on plane waves basis functions and pseudopotentials. QE is an open-source project at -espresso.org/.
Prebuilt QE binaries are provided on Theta under /soft/applications/quantum_espresso. The binaries for v5.3.0 and v6.2.1 are dynamically linked and require certain version of libraries to function. Please read the README file and load necessary modules. The binaries for v6.3 and beyond are statically linked and there is no dependance on loaded modules.
Quantum espresso is used via the command line. There is no graphical interfaceby default. This is typical of most electronic structure codes, where you areoften interacting with a remote HPC system solely via ssh, and submittingcalculations and text-file scripts to a queueing system which takes yourcalculation and executes it on some set of compute server nodes when theybecome available.
To run a calculation you first need to make an input file, describing thevarious calculation parameters along with giving the location of any otherinput files that will be used. Then you run the code giving it your input file(redirected from stdin in the case of quantum espresso - see lab1), and it will create one more files with the result of yourcalculation and potentially intermediate data also.
The quantum espresso package has been compiled as a module on the mt-studentserver. As discussed in the previous lab, modules are often used on HPCsystems to make different versions of various packages as compiled withdifferent compilers available to users. To add quantum espresso to yourenvironment, along with its dependencies type the following in a terminal:
760c119bf3