Laboratory Computing Resource Center

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  • October 1, 2021, Announcements

    FY22 Quarter 1 LCRC Allocations Approved

    LCRC Users, LCRC projects have been approved for allocations for FY22 Quarter 1 (starting today, 10/1/2021) on Bebop, Blues and Swing. If your project requested time and was approved for Quarter 1, you can check the project balance by running the following command on any … Read More

  • 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