exercises:2015_ethz_mmm:t_melting
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exercises:2015_ethz_mmm:t_melting [2015/03/17 12:51] – yakutovich | exercises:2015_ethz_mmm:t_melting [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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- | * Now, run the first simulation, that should melt your system. | + | * Now, run the first simulation, that should melt your system: |
<code bash> | <code bash> | ||
- | you@eulerX exercise_5.1$ | + | you@eulerX exercise_5.1$ cp2k.popt -i half.inp -o half.out |
</ | </ | ||
- | It is a 3000 step molecular dynamics. | + | It is a 3000 step molecular dynamics. |
<note tip> | <note tip> | ||
- Take a look at the file 111.xyz with vmd. Visualize it on the screen, and try to reproduce the figure similar to the one on the last slide of the lectures of today. Include the pbc box, create a representation with vdw, periodic images, rotate the sample, etc. Produce a snapshot and include the file in your assignment. | - Take a look at the file 111.xyz with vmd. Visualize it on the screen, and try to reproduce the figure similar to the one on the last slide of the lectures of today. Include the pbc box, create a representation with vdw, periodic images, rotate the sample, etc. Produce a snapshot and include the file in your assignment. | ||
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* Run the second simulation: bsub cp2k.popt -i 1300npe.inp > 1300npe.out | * Run the second simulation: bsub cp2k.popt -i 1300npe.inp > 1300npe.out | ||
* Observe the temperature and the z profile. Can you find the melting temperature? | * Observe the temperature and the z profile. Can you find the melting temperature? | ||
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- | <note tip>Note that you can run several A5-A7 steps at the same time and in the same directory.</ | ||
And finally... | And finally... |
exercises/2015_ethz_mmm/t_melting.1426596666.txt.gz · Last modified: 2020/08/21 10:14 (external edit)