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doku:software [2017/09/08 09:50]
ir
doku:software [2023/12/27 10:19] (current)
amelic old revision restored (2023/03/20 15:03)
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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-2 ====+
  
-When logged in on VSC-2, currently installed **software** and available **libraries** can be listed by +  Gaussian 
-<code> +  VASP 
-[username@l21 ~]$ ls /opt/                  # and +  Wien2k
-[username@l21 ~]$ ls /opt/sw/ +
-</code>+
  
-==== VSC-3 ====+the user has to be **member** of the respective user group. 
 +Please, [[doku:contact|contact]] us for adding you to the user group.
  
-In order to set environment variables needed for a specific application, the **module** environment may be used: 
-<code> 
-[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''.\\  
-  - 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:ansys|ANSYS]] 
-  *[[doku:abaqus6|Abaqus 6]] +  * [[doku:ANTARES]] 
-  *[[doku:antares-vsc2|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|desmond]] +  * [[doku:FLASH]] 
-  *[[doku:flash| FLASH]] +  * [[fft|fft libraries]]
-  * [[fft]] libraries+
   * [[http://www.fftw.org/|FFTW]]   * [[http://www.fftw.org/|FFTW]]
   * [[http://www.gaussian.com/|Gaussian]]   * [[http://www.gaussian.com/|Gaussian]]
-  *[[doku:gaussian09|Gaussian09]]+  * [[doku:Gaussian09]]
   * [[http://www.gnuplot.info|gnuplot]]   * [[http://www.gnuplot.info|gnuplot]]
 +  * [[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]]
   * [[http://www.mathworks.de/products/matlab/|Matlab]]   * [[http://www.mathworks.de/products/matlab/|Matlab]]
-  *[[doku:matlab|Matlab jobs on VSC]] +  * [[doku:matlab|Matlab jobs on VSC]] 
-  * [[mpi-helium-vsc2|MPI-Helium]] +  * [[MPI-Helium]] 
-  *[[doku:nag|NAG]]+  * [[doku:NAG]] 
 +  * [[nwchem-vsc2|NWChem]]
   * [[http://www.paraview.org/|Paraview]]   * [[http://www.paraview.org/|Paraview]]
-  *[[doku:rstat|R]] +  * [[doku:python|Python]] 
-  *[[doku:scalapack|ScaLAPACK compile options]]+  * [[doku:rstat|R]] 
 +  * [[doku:scalapack|ScaLAPACK compile options]]
   * [[http://www.scalasca.org/|scalasca]]   * [[http://www.scalasca.org/|scalasca]]
-  *[[doku:simple|Single-particle IMage Processing Linux Engine]] +  * [[doku:simple|Single-particle IMage Processing Linux Engine]] 
-  *[[doku:stacks|STACKS]]+  * [[doku:STACKS]]
   * [[http://www.cs.uoregon.edu/Research/tau/home.php|Tau]]   * [[http://www.cs.uoregon.edu/Research/tau/home.php|Tau]]
-  *[[doku:telemac|Telemac]] +  * [[doku:Telemac]] 
-  * [[doku:vasp-vsc2|VASP]] +  * [[doku:molecular_dynamics|VASP]] 
-  * [[wien2k-vsc2|WIEN2k]] +  * [[WIEN2k]] 
-  * [[wrf-vsc2|WRFV3]]+  * [[wrf|WRFV3]]
  
-=== Remarks === 
- 
-  * [[doku:glx|bug in GLX]] 
- 
- 
-==== Recommendations ==== 
- 
-  * [[sequential-codes|Single core jobs]] 
-  * [[large]] jobs with more than 1024 cores 
-  * [[memory]] intensive jobs requiring more than 2 GB per core 
-  * [[nwchem-vsc2|NWChem]] 
-  * user defined [[prolog|prolog and epilog]] scripts 
  • doku/software.1504864239.txt.gz
  • Last modified: 2017/09/08 09:50
  • by ir