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You may adjust the numbers per your need.Ĭp -p input.log *.chk $SLURM_SUBMIT_DIR Running Gaussian jobs with GPUĪ sample batch script for GPU on Owens is as follows: Which gives you 40 cores ( -n 40) with 1 hour ( -t 1:00:00). To load the default version of the Gaussian module which initalizes your environment for Gaussian, use module load gaussian. This simple batch script demonstrates the important points: users/appl/srb/workshops/compchem/gaussian/ You may adjust the numbers per your need.Ī batch script can be created and submitted for a serial or parallel run. You can create the batch script using any text editor you like in a working directory on the system of your choice. Sample batch scripts and Gaussian input files are available here: To execute Gaussian, simply run the Gaussian binary (g16 or g09) with the input file on the command line: To select a particular software version, use module load gaussian/version. For example, use module load gaussian/g09e01 to load Gaussian version g09e01 on Owens.
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