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exercises:2016_ethz_mmm:t_melting [2016/04/08 10:12] dpasseroneexercises:2016_ethz_mmm:t_melting [2020/08/21 10:15] (current) – external edit 127.0.0.1
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   * Download the 5.1 exercise into your $HOME folder and unzip it:   * Download the 5.1 exercise into your $HOME folder and unzip it:
 <code bash> <code bash>
-you@eulerX ~$ wget http://www.cp2k.org/_media/exercises:2016_ethz_mmm:exercise_5.1.zip +you@eulerX ~$ wget http://www.cp2k.org/_media/exercises:2016_ethz_mmm:exercise_5.1.tar.gz 
-you@eulerX ~$ unzip exercises:2016_ethz_mmm:exercise_5.1.zip+you@eulerX ~$ tar -zxvf exercises:2016_ethz_mmm:exercise_5.1.tar.gz
 you@eulerX ~$ cd exercise_5.1 you@eulerX ~$ cd exercise_5.1
 </code> </code>
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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.zip}}+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}}
 </note> </note>
  
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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$ bsub cp2k.popt -i cell.inp -o cell.out
 </code> </code>
  
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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 100nve.out+  * Run the second simulation: bsub cp2k.popt -i 100nve.inp -o 100nve.out
   * Observe the temperature and the z profile. Can you find the melting temperature? How do you choose temperatures?   * Observe the temperature and the z profile. Can you find the melting temperature? How do you choose temperatures?
  
exercises/2016_ethz_mmm/t_melting.1460110371.txt.gz · Last modified: 2020/08/21 10:15 (external edit)