exercises:2016_ethz_mmm:t_melting
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exercises:2016_ethz_mmm:t_melting [2016/04/08 11:51] – yakutovich | exercises:2016_ethz_mmm:t_melting [2016/04/08 14:23] – dpasserone | ||
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<note tip> | <note tip> | ||
- | All files of this exercise (**all inputs and scripts are commented**) can be also downloaded from the wiki: {{exercise_5.1.zip|exercise_5.1.tar.gz}} | + | All files of this exercise (**all inputs and scripts are commented**) can be also downloaded from the wiki: {{exercise_5.1.tar.gz|exercise_5.1.tar.gz}} |
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<code bash> | <code bash> | ||
- | you@eulerX exercise_5.1$ cp2k.popt -i cell.inp -o cell.out | + | you@eulerX exercise_5.1$ |
</ | </ | ||
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* Copy the files TEMPnve.init.inp and TEMPnve.inp into 100nve.init.inp and 100nve.inp (for T=100) and then edit them in the appropriate points: PROJECT name, INITIAL temperature and RESTART filename and all other parameters specified as X | * Copy the files TEMPnve.init.inp and TEMPnve.inp into 100nve.init.inp and 100nve.inp (for T=100) and then edit them in the appropriate points: PROJECT name, INITIAL temperature and RESTART filename and all other parameters specified as X | ||
* Run the first simulation: bsub cp2k.popt -i 100nve.init.inp -o 100nve.init.out ; This is a very short simulation to set the temperature using the old velocities. Why do you need it? | * Run the first simulation: bsub cp2k.popt -i 100nve.init.inp -o 100nve.init.out ; This is a very short simulation to set the temperature using the old velocities. Why do you need it? | ||
- | * Run the second simulation: bsub cp2k.popt -i 100nve.inp | + | * Run the second simulation: bsub cp2k.popt -i 100nve.inp |
* 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? | ||
exercises/2016_ethz_mmm/t_melting.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1