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habrok:examples:gaussian [2022/08/09 06:24] – external edit 127.0.0.1habrok:examples:gaussian [2025/06/11 12:10] (current) – Use bash syntax highlighting pedro
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 ====== Gaussian ====== ====== Gaussian ======
 +
 +**Please be aware that we don't have a site license for Gaussian.** People  should contact the owner of the license to check if they are allowed to the software under the group license. You can find the name of the person by trying to load the module:
 +<code>
 +module load Gaussian
 +</code>
 +
 +==== Usage ====
  
 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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 #SBATCH --mem=4gb #SBATCH --mem=4gb
  
-module load Gaussian/09-D.01-GaussView-5.0.9 +module load Gaussian/16.B.01 
-srun g09 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.