gsub (Open OnDemand)

Gaussian Job Submission

Gaussian job submission is performed in the following two steps:

  1. Data Preparation: Set up the working directory and prepare input files
  2. Gaussian Settings: Select/edit input, configure computational resources, and submit the job

You can switch between these steps using the tabs at the top of the screen.

Data Preparation

Please refer to the corresponding page.

Gaussian Settings

Input File Configuration

File Selection

  • Selection Method: Use the "Browse" button to open the file browser, or enter the file path directly
  • Preview Function: The contents of the file will be displayed automatically after selection

File Editing

  • Integrated Editor: Click the "Edit" button to directly edit the input file
  • Save: Click the "Save" button to save changes

Gaussian Version Selection

Available Versions

Gaussian 16, Gaussian 09 

G16 Revision Selection

When Gaussian 16 is selected, choose from the following revisions:

c02, c01, b01

Computational Resource Settings

Job Type Selection

Standard Computation
  • 1–64 or 128 cores
Large-Memory Computation
  • Use when standard memory is insufficient.
  • Only 64 or 128 cores can be selected.
GPU Computation
  • Not recommended due to limited speedup.
  • Maximum 16 cores per GPU, up to a total of 128 cores.

CPU Core Count Setting

  • Preset Selection: 1, 4, 8, 16, 32, 64, or 128 cores
  • Manual Input: Enter any desired core count in the input field

GPU Settings (when GPU computation is selected): Set from 1 to 8 units

Wall Time Setting: Specify individually in hours, minutes, and seconds

Storage Options

  • Use the high-capacity /gwork directory as a scratch area
  • Slightly slower performance

Advanced Settings (Optional)

Click "Advanced Settings" to expand and configure the following options:

Notification Settings: Receive email notifications when the job starts and finishes

Overwrite Existing Files: Set behavior when files with the same name already exist

Job Name Settings:

  • Enter a custom job name
  • If left blank, a name will be auto-generated from the input file
    (e.g., test0397.com → test0397)

Job Submission

Click the "Submit Job" button

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