This shows you the differences between two versions of the page.
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| habrok:examples:gaussian [2022/08/09 06:24] – external edit 127.0.0.1 | habrok:examples:gaussian [2023/03/22 13:24] (current) – fokke |
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| #SBATCH --mem=4gb | #SBATCH --mem=4gb |
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| 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. |