howto:quantum_espresso_checkpointing_restarting
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
|
howto:quantum_espresso_checkpointing_restarting [2021/10/18 12:10] alopis |
howto:quantum_espresso_checkpointing_restarting [2021/12/09 16:42] (current) |
||
|---|---|---|---|
| Line 5: | Line 5: | ||
| Please see and look for restart_mode and max_seconds in the QE documentation.\\ | Please see and look for restart_mode and max_seconds in the QE documentation.\\ | ||
| https:// | https:// | ||
| + | |||
| + | Please specify your outdir which is where the scratch files will be written.\\ | ||
| + | outdir=' | ||
| If your QE job is running on one node, the //smp// queue, then the maximum walltime is 96 hours, while for 2 nodes or more on the //normal// queue the maximum walltime is 48 hours. | If your QE job is running on one node, the //smp// queue, then the maximum walltime is 96 hours, while for 2 nodes or more on the //normal// queue the maximum walltime is 48 hours. | ||
| - | If you believe your job will require a shorter time than the maximum walltimes, then it is important to use this fact. You also may believe that you job may not complete in the 48 or 96 hours. You can then make a decision on what // | + | If you believe your job will require a shorter time than the maximum walltimes, then it is important to choose a shorter PBS walltime. You also may believe that you job may not complete in the 48 or 96 hours. You can then make a decision on what // |
| \\ | \\ | ||
| - | 1. You believe your job will complete within 20 hours for example, or that around 20 hours is a vital point in the calculation where you believe restarting from is important, or that you've seen your job fail previously after 20 hours: | + | **1.** You believe your job will complete within 20 hours for example, or that around 20 hours is a vital point in the calculation where you believe restarting from is important, or that you've seen your job fail previously after 20 hours: |
| Set your PBS job walltime greater than 20 hours (23 hours for example), and choose max_seconds equivalent to 20 hours. | Set your PBS job walltime greater than 20 hours (23 hours for example), and choose max_seconds equivalent to 20 hours. | ||
| Line 27: | Line 30: | ||
| - | 2. Your job may not complete in 48 hours on //normal// queue, then choose | + | **2.** Your job may not complete in the maximum PBS walltime of 48 hours on the //normal// queue, |
| 45 hours = 45 x 60 x 60 = 162 000 seconds\\ | 45 hours = 45 x 60 x 60 = 162 000 seconds\\ | ||
| Line 40: | Line 43: | ||
| \\ | \\ | ||
| \\ | \\ | ||
| - | 3. Your job may not complete in 96 hours on //smp// queue, then choose | + | **3.** Your job may not complete in the maximum PBS walltime of 96 hours on the //smp// queue, |
| - | 95 hours = 93 x 60 x 60 = 334 800 seconds\\ | + | 93 hours = 93 x 60 x 60 = 334 800 seconds\\ |
| max_seconds=334800\\ | max_seconds=334800\\ | ||
| restart_mode =' | restart_mode =' | ||
| Line 49: | Line 52: | ||
| max_seconds=334800\\ | max_seconds=334800\\ | ||
| restart_mode =' | restart_mode =' | ||
| - | \\ | ||
| - | \\ | ||
| - | //**Please remember to delete any unwanted QE restart files and unwanted temporary QE files! We need to do our best with lustre/ | + | //__**Please remember to delete any unwanted QE restart files and unwanted temporary QE files! We need to do our best with lustre/ |
/app/dokuwiki/data/attic/howto/quantum_espresso_checkpointing_restarting.1634551848.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
