howto:quantum_espresso_checkpointing_restarting
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howto:quantum_espresso_checkpointing_restarting [2021/10/18 12:27] alopis |
howto:quantum_espresso_checkpointing_restarting [2021/12/09 16:42] (current) |
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| 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. | ||
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| \\ | \\ | ||
| - | 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. | ||
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| - | 2. Your job may not complete in the maximum PBS walltime of 48 hours on the //normal// queue, so then choose max_seconds equivalent to less than 48 hours, such as 45 hours: | + | **2.** Your job may not complete in the maximum PBS walltime of 48 hours on the //normal// queue, so then choose max_seconds equivalent to less than 48 hours, such as 45 hours: |
| 45 hours = 45 x 60 x 60 = 162 000 seconds\\ | 45 hours = 45 x 60 x 60 = 162 000 seconds\\ | ||
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| \\ | \\ | ||
| \\ | \\ | ||
| - | 3. Your job may not complete in the maximum PBS walltime of 96 hours on the //smp// queue, so then choose choose max_seconds equivalent to less than 96 hours, such as 93 hours: | + | **3.** Your job may not complete in the maximum PBS walltime of 96 hours on the //smp// queue, so then choose choose max_seconds equivalent to less than 96 hours, such as 93 hours: |
| 93 hours = 93 x 60 x 60 = 334 800 seconds\\ | 93 hours = 93 x 60 x 60 = 334 800 seconds\\ | ||
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| 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.1634552837.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
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