Gaussian QM Run Input Files

Important Note that a status of ‘Success’ in the Orion UI only indicates the job is complete. Check the output of the Floe to see how many Gaussian calculations completed successfully. Pay careful attention to which output files are generated. If there is a failure output file, check the Failure Report in the Floe Report tab to see how many calculations failed. To see examples of Gaussian calculations which succeed and fail, check out the the Gaussian Orion Module Tutorials.

Run any Gaussian input file(s). Output for all calculations are saved into a single archive (tar) file. The goal of this Floe is to allow Orion to be used as the computational engine for any Gaussian calculation. For help creating Gaussian input files see Gaussian documentation here: https://gaussian.com/input/

Input Files Input files to this Floe should be Gaussian input files (with extension .com or .gjf) or TAR or ZIP archived directories. For archived directories, if a sub-directory has multiple input files they will each be moved into a separate subdirectory. For example, if an input directory had two input files (calc_1.com and calc_2.com), the output file would have two output directories (calc_1 and calc_2) with all outputs from each calculation stored in the respective sub directory.

To maintain the same directory structure for input and output, make sure there is only one input file in each subdirectory. In all cases, the Gaussian input file should have extensions .com or .gjf. Calculation files with any other extension will fail this Floe. If a checkpoint file (or other formats) are in the same input directory they can be used for the calculation as well.

Gaussian Calculation The Hardware Requirements set for this Floe attempt to be reasonable for calculations with drug like molecules. However, if using expensive methods or large basis sets, it is recommended that a benchmark calculation is performed to check. Metrics are enabled for the Run Gaussian Inputs Cubes so they can be monitored while a calculation is running.

Saving Output The output directory for all calculations is saved as a tar file. If the file extension provided is not recognized it will be replaced with ‘.tar’. Currently, tar files with no compression or gzip, bzip2, or lzma compression are supported.

Whether or not the Gaussian calculation succeeds, all output from the job will be saved for post processing. The file from the ‘Successful Calculations Tar Archive File’ parameter will contain directories for all successful calculations. The file from the ‘Failed Calculation Tar Archive File’ parameter will contain a directory for any failed calculations, to understand these failures look at the Orion Failure report and the log file in each directory.

Extra Required Parameters

  • Failed Calculation Tar Archive File (file_out) : Title for the output archive file for failed calculations.
    Default: Gaussian_failures.tar
  • Gaussian Input File(s) (file_in) : Gaussian input files (.com or .gjf) or archived directory with multiple input files. Zip files or Tar files with gzip, bzip2, lzma, or no compression are currently supported. Any additional input files (i.e. checkpoint files) should be in the same sub-directory as their respective Gaussian file.
  • Successful Calculations Tar Archive File (file_out) : Title for the output archive file for successful calculations.
    Default: Gaussian_output.tar