howto:amber
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howto:amber [2021/12/09 16:42] 127.0.0.1 external edit |
howto:amber [2024/10/09 12:42] (current) alopis |
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| ===== Amber jobs on non-GPU nodes ===== | ===== Amber jobs on non-GPU nodes ===== | ||
| - | When running jobs for either | + | When running jobs for either AMBER14, AMBER18 or AMBER20 |
| - | First include this module - even better if your add this line to your .bashrc: | + | **Note**, please first include this **module |
| module load chpc/ | module load chpc/ | ||
| - | Just execute **qamber_14** or **qamber_18**. | + | Just execute **qamber_14** or **qamber_18** or **qamber_20**. |
| Examples of what the scripts look like are provided below. | Examples of what the scripts look like are provided below. | ||
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| y | y | ||
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| - | ====== AMBER18 on GPU ====== | + | ====== AMBER18 |
| ** //Please note that you need to first be added to the gpu_1 queue before you can submit jobs to the GPU cluster// ** | ** //Please note that you need to first be added to the gpu_1 queue before you can submit jobs to the GPU cluster// ** | ||
/app/dokuwiki/data/attic/howto/amber.1639060966.txt.gz · Last modified: 2021/12/09 16:42 by 127.0.0.1
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