Quantum Espresso 6.8 on Bebop and Swing.

Version 6.8 of Quantum Espresso has been benchmarked on Bebop on the Broadwell, Knights Landing, and Swing.  These builds can be found in subfolders of /soft/espresso/6.8/{bdw,knl-omp, and swing}.  There are sample bash scripts in the /soft/espresso/6.8/{bdw,knl-omp, and swing}/examples folders which can be submitted as batch jobs through slurm (sbatch) for each architecture.

On the PSIWAT benchmark, the KNL nodes are 40% faster than the Broadwell nodes.  Since the cost of a KNL node is about 60% of a BDW node the KNL nodes are the most cost-efficient architecture to run Quantum Espresso on bebop.

Note that there was not enough memory to run the PSIWAT benchmark on one KNL node or one GPU.

Two GPUs on a swing node are five times faster than two KNL nodes and eight times faster than two BDW nodes.  A pair of GPUs are faster throughput than sixteen BDW or KNL nodes for the PSIWAT benchmark.

Unfortunately, the number of GPUs is limited to the number of pools (k-points) in Quantum Espresso and the GPU memory.  If your job dies on one GPU, try running on more GPUs to access more GPU memory.  The GPUs are a good option to improve the throughput of your Quantum Espresso Simulations.