Laboratory Computing Resource Center

September 23, 2021, Announcements, John Low

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 … Read More

September 15, 2021, Announcements, John Low

User Notes for Quantum Espresso on Swing

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 … Read More