Quantum ESPRESSO/PWSCF¶

Quantum ESPRESSO is an integrated suite of computer codes for electronic structure calculations and materials modeling at the nanoscale. It builds on the electronic structure codes PWscf, PHONON, CP90, D3Q, EPW, FPMD, and Wannier90. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Availability and Supported Architectures at NERSC¶

Quantum ESPRESSO is available at NERSC as a provided support level package. Quantum ESPRESSO 7.x supports GPU execution.

Versions Supported¶

Perlmutter GPU	Perlmutter CPU
7.x	7.x

Use the module avail espresso command to see a full list of available sub-versions.

Application Information, Documentation, and Support¶

Quantum ESPRESSO is freely available and can be downloaded from the Quantum ESPRESSO home page. See the preceding link for more resources, including documentation for building the code and preparing input files, tutorials, pseudopotentials, and auxiliary software. For troubleshooting, see the FAQ for solutions to common issues encountered while building and running the package. See the Quantum ESPRESSO users forum and mail archives for additional support-related questions. For help with issues specific to the NERSC module, please file a support ticket.

Using Quantum ESPRESSO at NERSC¶

Use the module avail command to see which versions are available and module load <version> to load the environment:

nersc$ module avail espresso

---------------------------------------- NERSC Modules ----------------------------------------
   espresso/7.3.1-libxc-6.2.2-cpu    espresso/7.3.1-libxc-6.2.2-gpu (D)

  Where:
   D:  Default Module

nersc$ module load espresso/7.3.1-libxc-6.2.2-gpu

The preceding command loads Quantum ESPRESSO 7.3.1 built for GPUs and linked to the LibXC v6.2.2 density functional library.

Sample Job Scripts¶

See the example jobs page for additional examples and information about jobs. For all routines except pw.x, run Quantum ESPRESSO in full MPI mode as there is currently no efficient OpenMP implementation available.

Sample job script for running Quantum ESPRESSO on Perlmutter GPU nodes

--8<-- "docs/applications/quantum-espresso/examples/perlmutter-gpu.sh"

Tip

For GPU runs, use 1 MPI-rank-per-GPU and set OMP_NUM_THREADS=1 to avoid oversubscribing each GPU.

Sample job script for running Quantum ESPRESSO on Perlmutter CPU nodes

--8<-- "docs/applications/quantum-espresso/examples/perlmutter-cpu.sh"

Tip

Quantum Espresso v7.1 and later versions include an automated feature for selecting internal parallelization flags.

Building Quantum ESPRESSO from Source¶

Some users may be interested in tweaking the Quantum ESPRESSO build parameters and building QE themselves. Quantum ESPRESSO tarballs are available for download at the developers' download page. One can also build Quantum ESPRESSO by cloning the GitHub repository using the following scripts:

Quantum ESPRESSO + LibXC (NVIDIA build targeting Perlmutter GPU)

--8<-- "docs/applications/quantum-espresso/examples/QE_LibXC_gpubuild_cmake.sh"

Quantum ESPRESSO + LibXC (GNU build targeting Perlmutter CPU)

--8<-- "docs/applications/quantum-espresso/examples/QE_LibXC_cpubuild_cmake.sh"

Tip

To run the included examples, you may need to modify the prefix and directory paths in the file environment_variables in the main QE directory.

User Contributed Information¶

Please help us improve this page

Users are invited to contribute helpful information and corrections
through our [GitLab repository](https://gitlab.com/NERSC/nersc.gitlab.io/blob/main/CONTRIBUTING.md).