howto:cp2k
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howto:cp2k [2017/01/30 08:58] kgovender |
howto:cp2k [2024/08/12 17:15] (current) alopis |
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| ====CP2K job submission==== | ====CP2K job submission==== | ||
| - | Execute **qcp2k_2.6.2** or **qcp2k_3.0** on login node and follow the prompts. | + | **Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available: |
| - | This script handles PBS setup and submission. | + | |
| - | Sets up the mpi environment variables allowing you to run over multiple processors and nodes. | + | module load chpc/ |
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| + | Execute **qcp2k_2.6.2** or **qcp2k_3.0** on login node and follow the prompts.\\ | ||
| + | This script handles PBS setup and submission.\\ | ||
| + | Sets up the mpi environment variables allowing you to run over multiple processors and nodes.\\ | ||
| Examples of script execution are provided below. | Examples of script execution are provided below. | ||
| + | |||
| EXAMPLE1 | EXAMPLE1 | ||
/app/dokuwiki/data/attic/howto/cp2k.1485759529.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
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