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Tips for Running Gaussian16

  1. When setting the shared memory size on each node with %mem = xxxx, the maximum value should not be over 48 GBytes. Otherwise the job may abort.

    If more than 1500 MBytes of memory is needed per core, reduce the number of cores used on each node. For example, the following settings:

    %mem=48GB
    %CPU=4
    %LindaWorker=4
    will run a job on 16 cores across 4 nodes with 12 GBytes of memory per core.

  2. GPU version is available on the machines. To run a job with GPU, the following settings are needed in .com file:

    On Thunder
    %CPU=28     (28 CPUs are maximum for GPU version)
    %GPUCPU=0-1=0,14

    On Mustang:
    %CPU=48
    %GPUCPU=0=0

  3. Gaussian utility programs like chkchk, formchk, cubegen, etc., are available.