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doku:software [2017/09/08 09:45] – [Recommendations for various codes] ir | doku:software [2022/06/23 13:35] – [Documentation] msiegel | ||
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the user has to be < | the user has to be < | ||
Please, __**[[doku: | Please, __**[[doku: | ||
- | ==== VSC-2 ==== | ||
- | |||
- | When logged in on VSC-2, currently installed **software** and available **libraries** can be listed by | ||
- | < | ||
- | [username@l21 ~]$ ls /opt/ # and | ||
- | [username@l21 ~]$ ls /opt/sw/ | ||
- | </ | ||
==== VSC-3 ==== | ==== VSC-3 ==== | ||
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*[[doku: | *[[doku: | ||
- | *[[doku: | + | |
- | *[[doku: | + | |
+ | *[[doku: | ||
*[[doku: | *[[doku: | ||
*[[doku: | *[[doku: | ||
*[[doku: | *[[doku: | ||
*[[doku: | *[[doku: | ||
+ | *[[fft|fft libraries]] | ||
* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
*[[doku: | *[[doku: | ||
* [[http:// | * [[http:// | ||
+ | * [[doku: | ||
* [[http:// | * [[http:// | ||
*[[doku: | *[[doku: | ||
* [[http:// | * [[http:// | ||
*[[doku: | *[[doku: | ||
+ | * [[mpi-helium|MPI-Helium]] | ||
*[[doku: | *[[doku: | ||
+ | *[[nwchem-vsc2|NWChem]] | ||
* [[http:// | * [[http:// | ||
*[[doku: | *[[doku: | ||
- | *[[doku: | + | *[[doku: |
* [[http:// | * [[http:// | ||
*[[doku: | *[[doku: | ||
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* [[http:// | * [[http:// | ||
*[[doku: | *[[doku: | ||
- | * [[doku:vasp-vsc2|VASP]] | + | * [[doku: |
- | * [[wien2k-vsc2|WIEN2k]] | + | * [[wien2k|WIEN2k]] |
- | + | * [[wrf|WRFV3]] | |
- | ====== Recommendations ====== | + | |
- | + | ||
- | === Remarks === | + | |
- | + | ||
- | * [[doku: | + | |
- | + | ||
- | * [[mpi-helium-vsc2|MPI-Helium]] | + | |
- | * [[wrf-vsc2|WRFV3]] | + | |
- | * [[sequential-codes|Sequential codes]] | + | |
- | + | ||
- | ==== Recommendations for advanced users ==== | + | |
- | + | ||
- | * [[fft]] libraries | + | |
- | * [[large]] jobs with more than 1024 cores | + | |
- | * [[memory]] intensive jobs requiring more than 2 GB per core | + | |
- | * [[ScaLAPACK]] compile options | + | |
- | * [[nwchem-vsc2|NWChem]] | + | |
- | * [[blas|Linking to BLAS Libraries]] | + | |
- | * user defined [[prolog|prolog and epilog]] scripts | + | |