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doku:software [2017/09/08 09:47] – ir | doku:software [2017/09/08 11:12] – [Documentation] ir | ||
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*[[doku: | *[[doku: | ||
*[[doku: | *[[doku: | ||
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+ | *[[fft|fft libraries]] | ||
* [[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: | ||
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* [[wien2k-vsc2|WIEN2k]] | * [[wien2k-vsc2|WIEN2k]] | ||
* [[wrf-vsc2|WRFV3]] | * [[wrf-vsc2|WRFV3]] | ||
- | |||
- | === Remarks === | ||
- | |||
- | * [[doku: | ||
- | |||
- | * [[sequential-codes|Single core jobs]] | ||
- | |||
- | ==== 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 | ||