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.