Quantum Espresso 5.0.2

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

Accessing the software

There are two installations of this version, one with GPU (CUDA) support and one without. Load the one that best suits your needs:

$ module load apps/QE/v5.0.2
$ module load apps/QE/v5.0.2_CUDA

An example command to include in your job script:

# Non-GPU
export ESPRESSO_PSEUDO=$PWD
mpirun pw.x -in atom.in > atom.out

# GPU
export ESPRESSO_PSEUDO=$PWD
mpirun pw-gpu.x -in atom.in > atom.out

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

The following previous versions are available:

Known Problems & Limitations

None.

Other Information

The Support Level for this application is An.

Visit the Quantum Espresso website for more information regarding this application.

Quantum ESPRESSO can create a great deal of I/O (Input/Output) traffic during the calculations, which can have a severely detrimental effect on the overall service. This is discussed in section 3.3.1 of the User Guide and should be read by every user of Quantum ESPRESSO on BlueBEAR. The module command for Quantum ESPRESSO sets the environment variable ESPRESSO_TMPDIR, which defines the location of work files, to a directory /scratch/your_username that is local to the node. It is possible that the space available for these scratch files, typically 350 GB per node, is insufficient; if so, please contact the IT Service Desk for advice.

Other ways of reducing the I/O for a job include:

  • specify wf_collect=.false. (the default value)
  • minimise or reduce the I/O by specifying disk_io='minimal', or even 'none', which will store wavefunctions into RAM during the calculation.

Last modified: 7 December 2017