howto:gromacs
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
|
howto:gromacs [2018/09/10 12:03] kgovender |
howto:gromacs [2020/04/17 11:33] (current) kgovender |
||
|---|---|---|---|
| Line 1: | Line 1: | ||
| ====== 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 40: | Line 40: | ||
| ====== Gromacs on GPU ====== | ====== Gromacs on GPU ====== | ||
| - | 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.1536573795.txt.gz · Last modified: 2018/09/10 12:03 by kgovender
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 3.0 Unported
