howto:gromacs
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howto:gromacs [2018/09/10 12:04] kgovender |
howto:gromacs [2020/04/17 11:33] (current) kgovender |
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| ====== Gromacs ====== | ====== Gromacs ====== | ||
| - | Execute **qgromacs_5.1.2** on login node and follow the prompts. | + | Execute **qgromacs_2018**, **qgromacs_2018-2**,**qgromacs_2019-4** or **qgromacs_2020-1** on login node and follow the prompts. |
| This script handles PBS setup and submission. | This script handles PBS setup and submission. | ||
| Sets up the mpi environment variables allowing you to run over multiple processors and nodes. | Sets up the mpi environment variables allowing you to run over multiple processors and nodes. | ||
| Line 42: | Line 42: | ||
| ** //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// ** | ||
| - | Execute **qgromacs_2018-2_gpu** on login node and follow the prompts. | + | Execute **qgromacs_2018-2_gpu**, **qgromacs_2018-6_gpu**, **qgromacs_2019-4_gpu** or **qgromacs_2020-1_gpu** on login node and follow the prompts. |
| Examples of script execution are provided below. | Examples of script execution are provided below. | ||
/var/www/wiki/data/attic/howto/gromacs.1536573878.txt.gz · Last modified: 2018/09/10 12:04 by kgovender
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