[QE-users] Memory issues using pw.x

[Joe Page]

Hi,

I am sending this message as I am running into some issues when trying to perform a pw.x calculation.

I am using a hybrid approach, with the flag input_dft = b3lpyv1r. The first SCF calculation can be performed, however when it comes to introducing the hybrid correction the program stops with the mpi exit code 9 error.

I am running this on a HPC, and I am using 100+ processors. I am also using the pw.x -pd .true flag in the command line.

I normally up the number of processors needed when I encounter this issue, however I have a similar calculations, similar structure but same hybrid correction, that uses a lot less processors to run.

Is there something I am missing?

Thank you for your help, and if there is anything else I can provide that will aid in this request I will try to provide it.

Thanks you again

Joseph Page
Research Associate
Department of Physics
Loughborough University
j.page3 at lboro.ac.uk

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