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doku:software [2017/09/08 10:27] – [Documentation] ir | doku:software [2023/02/17 18:11] – msiegel | ||
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====== Currently installed software ====== | ====== Currently installed software ====== | ||
- | < | + | In order to use one of the following applications: |
- | In order to use one of the following applications, | + | |
- | * < | + | |
- | the user has to be < | + | |
- | Please, __**[[doku:contact|contact]]**__ us for adding you to the user group. | + | |
- | ==== VSC-2 ==== | + | |
- | When logged in on VSC-2, currently installed | + | |
- | < | + | |
- | [username@l21 ~]$ ls /opt/ # and | + | |
- | [username@l21 ~]$ ls /opt/sw/ | + | |
- | </ | + | |
- | ==== VSC-3 ==== | + | the user has to be **member** of the respective user group. |
+ | Please, [[doku: | ||
- | In order to set environment variables needed for a specific application, | ||
- | < | ||
- | [username@l34 ~]$ module avail # lists the **available** Application-Software, | ||
- | # Compilers, Parallel-Environment, | ||
- | [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 < | ||
- | </ | ||
- | |||
- | == Note: == | ||
- | - **< | ||
- | - a list of '' | ||
- | |||
- | When all required/ | ||
- | |||
- | ==== Documentation ==== | ||
Documentation of the following software is available (list incomplete): | Documentation of the following software is available (list incomplete): | ||
- | + | | |
- | + | * [[doku:AMBER]] | |
- | | + | * [[doku:ANTARES]] |
- | *[[doku:antares-vsc2|ANTARES]] | + | * [[doku: |
- | *[[doku: | + | * [[doku: |
- | *[[doku: | + | * [[doku: |
- | *[[doku: | + | * [[doku: |
- | *[[doku:desmond|desmond]] | + | * [[doku: |
- | *[[doku:flash| | + | * [[doku: |
- | *[[fft|fft libraries]] | + | * [[fft|fft libraries]] |
* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
- | *[[doku:gaussian09|Gaussian09]] | + | * [[doku: |
* [[http:// | * [[http:// | ||
+ | * [[doku: | ||
+ | * [[doku: | ||
* [[http:// | * [[http:// | ||
- | *[[doku: | + | * [[doku: |
* [[http:// | * [[http:// | ||
- | *[[doku: | + | * [[doku: |
- | * [[mpi-helium-vsc2|MPI-Helium]] | + | * [[MPI-Helium]] |
- | *[[doku:nag|NAG]] | + | * [[doku: |
- | *[[nwchem-vsc2|NWChem]] | + | * [[nwchem-vsc2|NWChem]] |
* [[http:// | * [[http:// | ||
- | *[[doku: | + | |
- | *[[doku: | + | |
+ | * [[doku: | ||
* [[http:// | * [[http:// | ||
- | *[[doku: | + | * [[doku: |
- | *[[doku:stacks|STACKS]] | + | * [[doku: |
* [[http:// | * [[http:// | ||
- | *[[doku:telemac|Telemac]] | + | * [[doku: |
- | * [[doku:vasp-vsc2|VASP]] | + | * [[doku:molecular_dynamics|VASP]] |
- | * [[wien2k-vsc2|WIEN2k]] | + | * [[WIEN2k]] |
- | * [[wrf-vsc2|WRFV3]] | + | * [[wrf|WRFV3]] |
- | + | ||
- | === Remarks === | + | |
- | + | ||
- | * [[doku: | + | |
- | + | ||
- | === Recommendations === | + | |
- | * [[sequential-codes|Single core jobs]] | ||
- | * [[large]] jobs with more than 1024 cores | ||
- | * [[doku: | ||
- | * user defined [[prolog|prolog and epilog]] scripts |