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exercises:2015_pitt:gga

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exercises:2015_pitt:gga [2015/03/03 07:06]
vondele [1. Task: Familiarize yourself with system and setup] adjust job script
exercises:2015_pitt:gga [2015/03/03 08:21]
vondele [1. Task: Familiarize yourself with system and setup]
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   * Use vmd to vizualize the geometries (provided below) named ''​mode1.xyz''​ and ''​mode2.xyz''​   * Use vmd to vizualize the geometries (provided below) named ''​mode1.xyz''​ and ''​mode2.xyz''​
   * To edit the input files provided below, use an editor such as ''​vi''​ or ''​nano''​. While ''​nano''​ is simple to use, ''​vi''​ can be [[http://​www.cp2k.org/​tools| configured to colour-code cp2k inputs]].   * To edit the input files provided below, use an editor such as ''​vi''​ or ''​nano''​. While ''​nano''​ is simple to use, ''​vi''​ can be [[http://​www.cp2k.org/​tools| configured to colour-code cp2k inputs]].
-  * You will need files named ''​BASIS_MOLOPT''​ ''​GTH_POTENTIALS''​ ''​dftd3.dat''​ that are provided as part of CP2K in a directory ''​cp2k/​data''​+  * You will need files named ''​BASIS_MOLOPT''​ ''​GTH_POTENTIALS''​ ''​dftd3.dat''​ that are provided as part of CP2K in a directory ''​cp2k/​data''​, unless the code has been compiled with the proper flag (''​ -D__DATA_DIR''​) so that these are found automatically.
   * Use a job script to submit jobs on the cluster, an example job submission script might look like    * Use a job script to submit jobs on the cluster, an example job submission script might look like 
  
exercises/2015_pitt/gga.txt ยท Last modified: 2015/03/03 08:21 by vondele