howto:namd
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
|
howto:namd [2018/09/13 15:34] kgovender |
howto:namd [2024/08/12 13:28] (current) alopis |
||
|---|---|---|---|
| Line 4: | Line 4: | ||
| Run **qnamd_2.11** in order to generate a PBS script and submit a job to the cluster. | Run **qnamd_2.11** in order to generate a PBS script and submit a job to the cluster. | ||
| Examples of the script are provided below: | Examples of the script are provided below: | ||
| + | |||
| + | **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: | ||
| + | |||
| + | module load chpc/ | ||
| Examples of input required for these scripts are provided below. | Examples of input required for these scripts are provided below. | ||
| Line 38: | Line 42: | ||
| y | y | ||
| | | ||
| - | | + | |
| + | ====== NAMD 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// ** | ||
/app/dokuwiki/data/attic/howto/namd.1536845665.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 3.0 Unported
