Differences

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--- performance [2017/03/24 16:13] – 79.64.85.68
+++ performance [2018/02/07 18:33] – add #steps (this is important info!) talirz
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 === Description ===
-//Ab-initio// molecular dynamics of liquid water using the Born-Oppenheimer approach, using [[Quickstep]] DFT. Production quality settings for the basis sets (TZV2P) and the planewave cutoff (280 Ry) are chosen, and the Local Density Approximation (LDA) is used for the calculation of the Exchange-Correlation energy.  The configurations were generated by classical equilibration, and the initial guess of the electronic density is made based on Atomic Orbitals.  The system contains 64 water molecules (192 atoms, 512 electrons) in a 12.4 Å<sup>3</sup> cell.
+//Ab-initio// molecular dynamics of liquid water using the Born-Oppenheimer approach, using [[Quickstep]] DFT. Production quality settings for the basis sets (TZV2P) and the planewave cutoff (280 Ry) are chosen, and the Local Density Approximation (LDA) is used for the calculation of the Exchange-Correlation energy.  The configurations were generated by classical equilibration, and the initial guess of the electronic density is made based on Atomic Orbitals.  The system contains 64 water molecules (192 atoms, 512 electrons) in a 12.4 Å<sup>3</sup> cell and MD is run for 10 steps.
 === Availability ===
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 ^ Machine Name ^ Architecture ^ Date ^ SVN Revision ^ Fastest time (s) ^ Configuration ^^ Detailed results ^
-| HECToR | Cray XE6 | 21/1/2014 | 13196 | 121.362 | 65536 cores | 8 OMP threads per MPI task | [[performance:hector-lih-hfx]] |
+| HECToR | Cray XE6 | 21/1/2014 | 13196(*) | 121.362 | 65536 cores | 8 OMP threads per MPI task | [[performance:hector-lih-hfx]] |
-| ARCHER | Cray XC30 | 9/1/2014 | 13473 | 51.172 | 49152 cores | 6 OMP threads per MPI task | [[performance:archer-lih-hfx]] |
+| ARCHER | Cray XC30 | 9/1/2014 | 13473(*) | 51.172 | 49152 cores | 6 OMP threads per MPI task | [[performance:archer-lih-hfx]] |
-| Magnus | Cray XC40 | 10/11/2014 | 14377 | 62.075 | 24576 cores | 4 OMP threads per MPI task | [[performance:magnus-lih-hfx]] |
+| Magnus | Cray XC40 | 10/11/2014 | 14377(*) | 62.075 | 24576 cores | 4 OMP threads per MPI task | [[performance:magnus-lih-hfx]] |
-| Piz Daint | Cray XC30 | 12/05/2015 | 15268(*) | 66.051 | 32768 cores | 4 OMP threads per MPI task, no GPU | [[performance:piz-daint-lih-hfx]] |
+| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 66.051 | 32768 cores | 4 OMP threads per MPI task, no GPU | [[performance:piz-daint-lih-hfx]] |
-| Cirrus | SGI ICE XA | 24/11/2016 | 17566(*) | 483.676 | 2016 cores | 6 OMP threads per MPI task | [[performance:cirrus-lih-hfx]] |
+| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 483.676 | 2016 cores | 6 OMP threads per MPI task | [[performance:cirrus-lih-hfx]] |
-(*) Some time after Nov 2014, something changed resulting in around 50% more ERIs being included in the HFX calculation.  As a result, these results cannot be compared directly with previous ones.
+(*) Prior to r14945, a bug resulted in an underestimation of the number of ERIs which should be computed (by roughly 50% for this benchmark.  Therefore these results cannot be compared directly with later ones.
 ==== H2O-DFT-LS ====