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performance [2019/04/28 13:13] – [H2O-DFT-LS] noctua 2a02:908:2221:ede0:7194:cbb5:ee3c:6a7dperformance [2020/11/10 13:29] (current) – removed Noctua LiH-HFX results because faulty rschade
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 The benchmark is available (along with other water systems) from the CP2K source distribution: The benchmark is available (along with other water systems) from the CP2K source distribution:
-[[src>tests/QS/benchmark/]]+[[src>benchmarks/QS/]]
  
 === Results === === Results ===
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 The best configurations are shown below. Click the links to see more detail. The best configurations are shown below. Click the links to see more detail.
  
-^ Machine Name ^ Architecture ^ Date ^ SVN Revision ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ +^ Machine Name ^ Architecture ^ Date ^ Git Commit ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ 
-| HECToR | Cray XE6 | 21/1/2014 | 13196 | 39.066 | 512 cores | 2 OMP threads per MPI task | [[performance:hector-h2o-64]] | +| HECToR    | Cray XE6   | 21/01/2014 | [[commit>82b8204]] | 39.066 | 512 cores | 2 OMP threads per MPI task | [[performance:hector-h2o-64]] | 
-| ARCHER | Cray XC30 | 8/1/2014 | 13473 | 18.11 | 576 cores | 1 OMP thread per MPI task | [[performance:archer-h2o-64]] | +| ARCHER    | Cray XC30  08/01/2014 | [[commit>292a983]] | 18.11 | 576 cores | 1 OMP thread per MPI task | [[performance:archer-h2o-64]] | 
-| Magnus | Cray XC40 | 22/10/2014 | 14377 | 17.275 | 384 cores | 1 OMP thread per MPI task | [[performance:magnus-h2o-64]] | +| Magnus    | Cray XC40  | 22/10/2014 | [[commit>27eacee]] | 17.275 | 384 cores | 1 OMP thread per MPI task | [[performance:magnus-h2o-64]] | 
-| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 19.885 | 192 cores | 1 OMP thread per MPI task, no GPU | [[performance:piz-daint-h2o-64]] | +| Piz Daint | Cray XC30  | 12/05/2015 | [[commit>f439118]] | 19.885 | 192 cores | 1 OMP thread per MPI task, no GPU | [[performance:piz-daint-h2o-64]] | 
-| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 15.560 | 1152 cores | 9 OMP threads per MPI task | [[performance:cirrus-h2o-64]] | +| Cirrus    | SGI ICE XA | 24/11/2016 | [[commit>989a92c]] | 15.560 | 1152 cores | 9 OMP threads per MPI task | [[performance:cirrus-h2o-64]] | 
-| Noctua | Cray CS500 | 27/04/2019 | 3cf5f249 16.320 cores | OMP thread per MPI task | [[performance:noctua-h2o-64]] |+| Noctua    | Cray CS500 | 25/09/2019 | [[commit>9f58d81]] 13.640 cores | 10 OMP thread per MPI task | [[performance:noctua-h2o-64]] |
  
 ==== Fayalite-FIST ==== ==== Fayalite-FIST ====
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 The benchmark is available from the CP2K source distribution: The benchmark is available from the CP2K source distribution:
-[[src>tests/Fist/benchmark/]]+[[src>benchmarks/Fist/]]
  
 === Results === === Results ===
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 The best configurations are shown below. Click the links to see more detail. The best configurations are shown below. Click the links to see more detail.
  
-^ Machine Name ^ Architecture ^ Date ^ SVN Revision ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ +^ Machine Name ^ Architecture ^ Date ^ Git Commit ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ 
-| HECToR | Cray XE6 | 21/1/2014 | 13196 | 403.928 | 2048 cores | 4 OMP threads per MPI task | [[performance:hector-fayalite-fist]] | +| HECToR    | Cray XE6   | 21/01/2014 | [[commit>82b8204]] | 403.928 | 2048 cores | 4 OMP threads per MPI task | [[performance:hector-fayalite-fist]] | 
-| ARCHER | Cray XC30 | 9/1/2014 | 13473 | 197.117 | 576 cores | 6 OMP threads per MPI task | [[performance:archer-fayalite-fist]] | +| ARCHER    | Cray XC30  09/01/2014 | [[commit>292a983]] | 197.117 | 576 cores | 6 OMP threads per MPI task | [[performance:archer-fayalite-fist]] | 
-| Magnus | Cray XC40 | 6/11/2014 | 14377 | 150.493 | 768 cores | 6 OMP threads per MPI task | [[performance:magnus-fayalite-fist]] | +| Magnus    | Cray XC40  06/11/2014 | [[commit>27eacee]] | 150.493 | 768 cores | 6 OMP threads per MPI task | [[performance:magnus-fayalite-fist]] | 
-| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 207.972 | 512 cores | 2 OMP threads per MPI task, no GPU | [[performance:piz-daint-fayalite-fist]] | +| Piz Daint | Cray XC30  | 12/05/2015 | [[commit>f439118]] | 207.972 | 512 cores | 2 OMP threads per MPI task, no GPU | [[performance:piz-daint-fayalite-fist]] | 
-| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 166.192 | 576 cores | 2 OMP threads per MPI task | [[performance:cirrus-fayalite-fist]] | +| Cirrus    | SGI ICE XA | 24/11/2016 | [[commit>989a92c]] | 166.192 | 576 cores | 2 OMP threads per MPI task | [[performance:cirrus-fayalite-fist]] | 
-| Noctua | Cray CS500 | 27/04/2019 | 3cf5f249 139.177 320 cores | OMP thread per MPI task | [[performance:noctua-fayalite-fist]] |+| Noctua    | Cray CS500 | 25/09/2019 | [[commit>9f58d81]] 119.820 2560 cores | 10 OMP thread per MPI task | [[performance:noctua-fayalite-fist]] |
  
 ==== LiH-HFX ==== ==== LiH-HFX ====
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 === Availability === === Availability ===
  
-The benchmark is available from [[src>tests/QS/benchmark_HFX/LiH/]].+The benchmark is available from [[src>benchmarks/QS_LiH_HFX/]].
  
 === Results === === Results ===
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 The best configurations are shown below. Click the links to see more detail. The best configurations are shown below. Click the links to see more detail.
  
-^ Machine Name ^ Architecture ^ Date ^ SVN Revision ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ +^ Machine Name ^ Architecture ^ Date ^ Git Commit ^ 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   | 21/01/2014 | [[commit>82b8204]] (*) | 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  09/01/2014 | [[commit>292a983]] (*) | 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 | [[commit>27eacee]] (*) | 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 | [[commit>f439118]] | 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 | [[commit>989a92c]] | 483.676 | 2016 cores | 6 OMP threads per MPI task | [[performance:cirrus-lih-hfx]] |
-| Noctua | Cray CS500 | 27/04/2019 | 3cf5f249 | 203.092 | 5120 cores | 1 OMP thread per MPI task | [[performance:noctua-lih-hfx]] |+
  
 (*) 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. (*) 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.
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 The benchmark input file used to generate these results is {{performance:h2o-dft-ls-4.inp.gz|available here}}. The benchmark input file used to generate these results is {{performance:h2o-dft-ls-4.inp.gz|available here}}.
  
-It is a slightly modified version of the more general one in the CP2K SVN at [[src>tests/QS/benchmark_DM_LS/H2O-dft-ls.inp]], where the problem size can be tuned by a parameter NREP. +It is a slightly modified version of the more general one in the CP2K github at [[src>benchmarks/QS_DM_LS/H2O-dft-ls.inp]], where the problem size can be tuned by a parameter NREP. 
  
 === Results === === Results ===
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 The best configurations are shown below. Click the links to see more detail. The best configurations are shown below. Click the links to see more detail.
  
-^ Machine Name ^ Architecture ^ Date ^ SVN Revision ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ +^ Machine Name ^ Architecture ^ Date ^ Git Commit ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ 
-| HECToR | Cray XE6 | 16/1/2014 | 13196 | 98.256 | 65536 cores | 8 OMP threads per MPI task | [[performance:hector-h2o-dft-ls]] | +| HECToR    | Cray XE6   | 16/01/2014 | [[commit>82b8204]] | 98.256 | 65536 cores | 8 OMP threads per MPI task | [[performance:hector-h2o-dft-ls]] | 
-| ARCHER | Cray XC30 | 8/1/2014 | 13473 | 28.476 | 49152 cores | 4 OMP threads per MPI task | [[performance:archer-h2o-dft-ls]] | +| ARCHER    | Cray XC30  08/01/2014 | [[commit>292a983]] | 28.476 | 49152 cores | 4 OMP threads per MPI task | [[performance:archer-h2o-dft-ls]] | 
-| Magnus | Cray XC40 | 3/12/2014 | 14377 | 30.921 | 24576 cores | 2 OMP threads per MPI task | [[performance:magnus-h2o-dft-ls]] | +| Magnus    | Cray XC40  03/12/2014 | [[commit>27eacee]] | 30.921 | 24576 cores | 2 OMP threads per MPI task | [[performance:magnus-h2o-dft-ls]] | 
-| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 27.900 | 32768 cores | 2 OMP threads per MPI task, no GPU | [[performance:piz-daint-h2o-dft-ls]] | +| Piz Daint | Cray XC30  | 12/05/2015 | [[commit>f439118]] | 27.900 | 32768 cores | 2 OMP threads per MPI task, no GPU | [[performance:piz-daint-h2o-dft-ls]] | 
-| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 543.032 | 2016 cores | 2 OMP threads per MPI task | [[performance:cirrus-h2o-dft-ls]] | +| Cirrus    | SGI ICE XA | 24/11/2016 | [[commit>989a92c]] | 543.032 | 2016 cores | 2 OMP threads per MPI task | [[performance:cirrus-h2o-dft-ls]] | 
-| Noctua | Cray CS500 | 27/04/2019 | 3cf5f249 77.413 5120 cores | OMP thread per MPI task | [[performance:noctua-h2o-dft-ls]] |+| Noctua    | Cray CS500 | 25/09/2019 | [[commit>9f58d81]] 37.730 10240 cores | 10 OMP thread per MPI task | [[performance:noctua-h2o-dft-ls]] |
  
 ==== H2O-64-RI-MP2 ==== ==== H2O-64-RI-MP2 ====
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 === Availability === === Availability ===
  
-The benchmark is in the CP2K SVN at: [[src>tests/QS/benchmark_mp2_rpa/64-H2O/]].+The benchmark is in the CP2K github at: [[src>benchmarks/QS_mp2_rpa/64-H2O/]].
  
 === Results === === Results ===
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 The best configurations are shown below. Click the links to see more detail. The best configurations are shown below. Click the links to see more detail.
  
-^ Machine Name ^ Architecture ^ Date ^ SVN Revision ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ +^ Machine Name ^ Architecture ^ Date ^ Git Commit ^ Fastest time (s) ^ Configuration ^^ Detailed results ^ 
-| HECToR | Cray XE6 | 13/1/2014 | 13196 | 141.633 | 49152 cores | 8 OMP threads per MPI task | [[performance:hector-h2o-64-ri-mp2]] | +| HECToR    | Cray XE6   | 13/01/2014 | [[commit>82b8204]] | 141.633 | 49152 cores | 8 OMP threads per MPI task | [[performance:hector-h2o-64-ri-mp2]] | 
-| ARCHER | Cray XC30 | 9/1/2014 | 13473 | 83.945 | 36864 cores | 4 OMP threads per MPI task | [[performance:archer-h2o-64-ri-mp2]] | +| ARCHER    | Cray XC30  09/01/2014 | [[commit>292a983]] | 83.945 | 36864 cores | 4 OMP threads per MPI task | [[performance:archer-h2o-64-ri-mp2]] | 
-| Magnus | Cray XC40 | 4/11/2014 | 14377 | 63.891 | 24576 cores | 6 OMP threads per MPI task | [[performance:magnus-h2o-64-ri-mp2]] | +| Magnus    | Cray XC40  04/11/2014 | [[commit>27eacee]] | 63.891 | 24576 cores | 6 OMP threads per MPI task | [[performance:magnus-h2o-64-ri-mp2]] | 
-| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 48.15 | 32768 cores | 8 OMP threads per MPI task, no GPU | [[performance:piz-daint-h2o-64-ri-mp2]] | +| Piz Daint | Cray XC30  | 12/05/2015 | [[commit>f439118]] | 48.15 | 32768 cores | 8 OMP threads per MPI task, no GPU | [[performance:piz-daint-h2o-64-ri-mp2]] | 
-| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 303.571 | 2016 cores | 1 OMP thread per MPI task | [[performance:cirrus-h2o-64-ri-mp2]] |+| Cirrus    | SGI ICE XA | 24/11/2016 | [[commit>989a92c]] | 303.571 | 2016 cores | 1 OMP thread per MPI task | [[performance:cirrus-h2o-64-ri-mp2]] | 
 +| Noctua    | Cray CS500 | 25/09/2019 | [[commit>9f58d81]] | 82.571 | 10240 cores | 2 OMP thread per MPI task | [[performance:noctua-h2o-64-ri-mp2]] | 
performance.1556457184.txt.gz · Last modified: 2020/08/21 10:15 (external edit)