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doku:software [2022/06/23 13:38] – [Documentation] msiegeldoku:software [2023/12/23 10:14] – amelic
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 ====== Currently installed software ====== ====== Currently installed software ======
  
-<html> <b>  Note: </b>  </html> +In order to use one of the following applications:
-In order to use one of the following applications, +
-  * <html> <font color=#cc3300><b> Gaussian, VASP, Wien2k,</b></font> </html> +
-the user has to be <html> <font color=#cc3300><b> member</b></font> </html> of the respective user group. +
-Please, __**[[doku:contact|contact]]**__ us for adding you to the user group.+
  
-==== VSC-3 ====+  * Gaussian 
 +  * VASP 
 +  * Wien2k
  
-In order to set environment variables needed for a specific application, the **module** environment may be used: +the user has to be **member** of the respective user group. 
-<code> +Please, [[doku:contact|contact]] us for adding you to the user group.
-[username@l34 ~]$ module avail        # lists the **available** Application-Software, +
-                                      # Compilers, Parallel-Environment, and Libraries +
-[username@l34 ~]$ module list         # shows currently loaded package of your session +
-[username@l34 ~]$ module unload <xyz> # unload a particular package <xyz> from your session +
-[username@l34 ~]$ module load <xyz>   # load a particular package <xyz> into your session +
-</code> +
-  +
-== Note: ==+
  
-  - **<xyz>** format corresponds exactly to the output of ''module avail''. Thus, in order to load or unload a selected module, copy and paste exactly the name listed by ''module avail''.\\  +Please be mindful that not every research institution (e.g. universities) has licenses for the respective software packages. Please check whether each package (Comsol, Ansys, OpenFOAM,...) is accessible for your research institution.
-  - a list of ''module load/unload'' directives may also be included in the top part of a job submission script\\  +
- +
-When all required/intended modules have been loaded, user packages may be compiled as usual. +
- +
-==== Documentation ====+
  
 Documentation of the following software is available (list incomplete): Documentation of the following software is available (list incomplete):
  
   * [[doku:abaqus6|Abaqus 6]]   * [[doku:abaqus6|Abaqus 6]]
-  * [[doku:AMBER]]+  * [[doku:ansys|ANSYS]]
   * [[doku:ANTARES]]   * [[doku:ANTARES]]
   * [[doku:blas|Linking to BLAS libraries]]   * [[doku:blas|Linking to BLAS libraries]]
 +  * [[doku:comsol|COMSOL]]
   * [[doku:cmtk|Computational Morphometry Toolkit (CMTK)]]   * [[doku:cmtk|Computational Morphometry Toolkit (CMTK)]]
-  * [[doku:cp2k|cp2k-2.4.0]] 
   * [[doku:desmond]]   * [[doku:desmond]]
   * [[doku:FLASH]]   * [[doku:FLASH]]
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   * [[http://www.gnuplot.info|gnuplot]]   * [[http://www.gnuplot.info|gnuplot]]
   * [[doku:GROMACS]]   * [[doku:GROMACS]]
 +  * [[doku:molecular_dynamics|LAMMPS]]
   * [[http://www.wolfram.com/mathematica/|Mathematica]]   * [[http://www.wolfram.com/mathematica/|Mathematica]]
   * [[doku:mathematica|Mathematica jobs on VSC]]   * [[doku:mathematica|Mathematica jobs on VSC]]
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   * [[nwchem-vsc2|NWChem]]   * [[nwchem-vsc2|NWChem]]
   * [[http://www.paraview.org/|Paraview]]   * [[http://www.paraview.org/|Paraview]]
 +  * [[doku:python|Python]]
   * [[doku:rstat|R]]   * [[doku:rstat|R]]
   * [[doku:scalapack|ScaLAPACK compile options]]   * [[doku:scalapack|ScaLAPACK compile options]]
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   * [[http://www.cs.uoregon.edu/Research/tau/home.php|Tau]]   * [[http://www.cs.uoregon.edu/Research/tau/home.php|Tau]]
   * [[doku:Telemac]]   * [[doku:Telemac]]
-  * [[doku:VASP]]+  * [[doku:molecular_dynamics|VASP]]
   * [[WIEN2k]]   * [[WIEN2k]]
   * [[wrf|WRFV3]]   * [[wrf|WRFV3]]
  
  • doku/software.txt
  • Last modified: 2023/12/27 10:19
  • by amelic