exercises:2021_uzh_acpc2:ex01
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exercises:2021_uzh_acpc2:ex01 [2021/04/26 07:32] – [Part III: Radial distribution functions] mrossmannek | exercises:2021_uzh_acpc2:ex01 [2021/05/17 11:35] (current) – [Part III: Radial distribution function] Fix type mrossmannek | ||
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</ | </ | ||
- | ===== Part IV: Ensembles | + | ===== Part IV: Other Ensembles |
- | In previous | + | In the previous |
- | Step up NVT calculation, | + | To set up an NVT calculation, |
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| | ||
| | ||
- | Step up NPT calculation, | + | To set up an NPT calculation, |
& | & | ||
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< | < | ||
**TASK** | **TASK** | ||
- | *Run calculation using NVT at 300K, check the temperature, and energy of the whole system, and compare the result to NVE (300K), and rationalize | + | |
- | *Run calculation using NVT (300K) until the system is equilibrated then run NVE, check the temperature, and energy of the whole system, and compare to previous NVE simulation. | + | |
- | | + | |
+ | </ | ||
+ | <note tip> | ||
+ | You have multiple options on how to restart a CP2K calculation off of a previous one. What all approaches have in common, is that you need to make use of the RESTART-files which are automatically written by CP2K (unless you explicitly disable them). | ||
+ | For the purposes of this example, you should see a file called '' | ||
+ | These files are nothing but another input file. However, their parameters are set such that they continue a CP2K calculation from the last step of the simulation which generated the RESTART file. | ||
+ | Here are two options for how you can use these RESTART-files: | ||
+ | 1. Directly using the RESTART as an input. | ||
+ | - You can copy the RESTART file to a new input file: < | ||
+ | - Now you can change the input to your liking (e.g. change the ensemble, etc.) | ||
+ | - And finally simply run CP2K with the new input file: < | ||
+ | |||
+ | 2. You can also tell CP2K to load a specific RESTART-file. | ||
+ | - Write a new input file as usual: < | ||
+ | - Add an [[https:// | ||
+ | < | ||
+ | & | ||
+ | RESTART_FILE_NAME ar108-1.restart | ||
+ | &END EXT_RESTART</ | ||
+ | - And now, again, simply run CP2K: < | ||
</ | </ |
exercises/2021_uzh_acpc2/ex01.1619422363.txt.gz · Last modified: 2021/04/26 07:32 by mrossmannek