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benchmarks: rename H2O-dft-ls.smaller to H2O-dft-ls.NREP2

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This will be more sustainable in the long term, in case other
benchmarks sizes are added.
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shoshijak 2019-11-14 11:51:02 +01:00 • committed by Tiziano Müller
commit 7f65f3a57b
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benchmarks/QS_DM_LS/H2O-dft-ls.smaller.inp → benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp
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benchmarks/QS_DM_LS/README.md
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@ -11,7 +11,7 @@ The problem size can be tuned by the parameter `NREP` in the input file, whereby
## Files Description
- [H2O-dft-ls.inp](H2O-dft-ls.inp): H20 density functional theory linear scaling consisting of 6'144 atoms in a 39 ų box (2'048 water molecules in total). An LDA functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off.
- [H2O-dft-ls.smaller.inp](H2O-dft-ls.smaller.inp): a smaller version of the H2O-dft-ls benchmark, meant to run on 1 node
- [H2O-dft-ls.NREP2.inp](H2O-dft-ls.NREP2.inp): a smaller version of the H2O-dft-ls benchmark, with NREP=2, meant to run on 1 node
- [TiO2.inp](TiO2.inp)
- [amorph.inp](amorph.inp)