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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] (current)
dpasserone
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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.txt ยท Last modified: 2016/04/08 14:23 by dpasserone