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habrok:examples:gaussian [2025/04/17 12:45] – [Gaussian] fokkehabrok:examples:gaussian [2026/03/29 22:07] (current) – pedro
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 The following example can be used as a job script for running Gaussian jobs: The following example can be used as a job script for running Gaussian jobs:
  
-<code>+<code bash>
 #!/bin/bash #!/bin/bash
 #SBATCH --job-name=gaussian #SBATCH --job-name=gaussian
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 srun g16 inputfile.inp outputfile.out srun g16 inputfile.inp outputfile.out
 </code> </code>
-Gaussian can only do shared memory parallel calculations, i.e. using processors within the same node, so %%--nodes%% should always be 1. Furthermore, it is important to start only one Gaussian process/task, which itself will make use of the available cores. This is achieved by settings %%--ntasks%% to 1, while %%--cpus-per-task%% can vary: srun will then launch only one Gaussian process.+Gaussian can only do shared memory parallel calculations, i.e. using processors within the same node, so ''%%--nodes%%'' should always be 1. Furthermore, it is important to start only one Gaussian process/task, which itself will make use of the available cores. This is achieved by settings ''%%--ntasks%%'' to 1, while ''%%--cpus-per-task%%'' can vary: ''srun'' will then launch only one Gaussian process.
  
 Finally, make sure to use the same number of requested cores and same amount of memory in your Gaussian input file, e.g.: Finally, make sure to use the same number of requested cores and same amount of memory in your Gaussian input file, e.g.: