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\(msqs\)

Generalized tool for submitting calculations, allowing for general inputs
Current version: 2025.02 (shared with CC-BY-NC license). See also all python tools
Usage: msqs [options] jobfile ------------------------------------------------------------------------------------------- Submit a job to the queueing system following the \(MSXC\) system. Options: -h Help message -v Be verbose ------------------------------------------------------------------------------------------- --adf A Version of ADF/QUILD/AMS to be used 2017 Version 2017.* (and 2018.*) 2019.1 Version 2019.1xx (does NOT include scf%mixing1) 2019.3 Version 2019.3xx (includes scf%mixing1) 2024.1 Version 2024.1 (based on AMS) Orca Version 6.0 (default: contents of ADFVersion.txt file, if present, else 2024.1) (PS. this input option overrides ADFVersion.txt value) ------------------------------------------------------------------------------------------- -c N Number of cores to use per node -n NODES Number of nodes to be used --mem MPC Set maximum memory per core (in Gb) MPC has to be in Gb, and can be either integer (e.g. 2) or real (e.g. 2.0) -t TIME Maximum wall-time for the job, in hours ------------------------------------------------------------------------------------------- --mail XXX Use e-mail address for sending notifications 'XXX' should be e.g. My.Name@MyUniv.edu --mess XXX Type of notifications to send: NONE, END (default: NONE) ------------------------------------------------------------------------------------------- jobfile Script that will be executed on the compute nodes ------------------------------------------------------------------------------------------- Additional cluster-specific options: -p PARTI Run the job on partition PARTI -------------------------------------------------------------------------------------------