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exercises:2015_ethz_mmm:dye_tio

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exercises:2015_ethz_mmm:dye_tio [2015/04/23 15:27]
oschuett
exercises:2015_ethz_mmm:dye_tio [2015/04/24 09:12] (current)
oschuett
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 To process the cube files we are going to use the [[tools:​cubecruncher | cubecruncher]] tool. It is part of CP2K, but not installed on euler. To process the cube files we are going to use the [[tools:​cubecruncher | cubecruncher]] tool. It is part of CP2K, but not installed on euler.
-Therefore, ​a compiled binary of the tool is provided at ''/​cluster/​home/​schuetto/​cubecruncher.x''​. Before invoking the cubecruncher,​ you have to load the cp2k module. To simplify the following steps you should create a symbolic link to it in your working directory:+Therefore, ​you'll have to download and compile ​it yourself:
 <​code>​ <​code>​
-you@eulerX ~$ ln -s /cluster/home/schuetto/​cubecruncher..+you@eulerX ~$ svn checkout http://svn.code.sf.net/p/​cp2k/​code/​trunk/​cp2k/​tools/​cubecruncher 
 +you@eulerX ~$ cd cubecruncher 
 +you@eulerX ~$ make 
 +you@eulerX ~$ ./​cubecruncher.x -help
 </​code>​ </​code>​
- 
  
 Now subtract the densities of the lone systems from the bonded system: Now subtract the densities of the lone systems from the bonded system:
exercises/2015_ethz_mmm/dye_tio.txt · Last modified: 2015/04/24 09:12 by oschuett