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doku:software [2017/09/08 09:47] – ir | doku:software [2017/09/08 10:28] – [Documentation] ir | ||
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*[[doku: | *[[doku: | ||
*[[doku: | *[[doku: | ||
- | *[[doku: | + | *[[doku: |
*[[doku: | *[[doku: | ||
*[[doku: | *[[doku: | ||
*[[doku: | *[[doku: | ||
*[[doku: | *[[doku: | ||
+ | *[[fft|fft libraries]] | ||
* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
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* [[mpi-helium-vsc2|MPI-Helium]] | * [[mpi-helium-vsc2|MPI-Helium]] | ||
*[[doku: | *[[doku: | ||
+ | *[[nwchem-vsc2|NWChem]] | ||
* [[http:// | * [[http:// | ||
*[[doku: | *[[doku: | ||
- | *[[doku: | + | *[[doku: |
* [[http:// | * [[http:// | ||
*[[doku: | *[[doku: | ||
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* [[doku: | * [[doku: | ||
+ | |||
+ | === Recommendations === | ||
* [[sequential-codes|Single core jobs]] | * [[sequential-codes|Single core jobs]] | ||
- | + | | |
- | ==== Recommendations for advanced users ==== | + | * [[doku: |
- | + | ||
- | * [[fft]] libraries | + | |
- | | + | |
- | * [[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 | * user defined [[prolog|prolog and epilog]] scripts | ||
- |