We have built Quantum Espresso (QE) 6.8 optimized for the A100s on Swing. The binaries are installed in /soft/espresso/6.8/swing/bin. Note that only pw.x is optimized for swing. We observe speedups ranging from a factor of 6 to a factor of 2 for models containing hundreds of atoms. Only good parallel scaling on multiple GPUs was observed for calculations involving multiple k-points. You may be forced to use multiple GPUs to fit your calculation in the GPUs’ memory. QE will print out how much memory is needed and available on the GPUs with the “verbosity = ‘high’” line in the &CONTROL section of the QE input. Examples of scripts, input, and output for running QE can be found in /soft/espresso/6.8/swing/examples.
User Notes for Quantum Espresso on Swing Sidebar