CP2K Open Source Molecular Dynamics

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exercises:2015_pitt:gga [2015/03/03 07:06] – [1. Task: Familiarize yourself with system and setup] adjust job script vondeleexercises:2015_pitt:gga [2015/03/03 08:21] – [1. Task: Familiarize yourself with system and setup] vondele
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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 · Last modified: 2020/08/21 10:15 by 127.0.0.1