https://www.cp2k.org/ 2026-05-06T13:13:36+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:archer-fayalite-fist?rev=1598004913&do=diff Performance of the Fayalite-FIST Benchmark on ARCHER Nodes Cores Best time (s) Config 1 24 322.43 1 OMP thread per MPI task 2 48 271.44 4 OMP threads per MPI task 4 96 232.527 1 OMP thread per MPI task 8 192 212.048 6 OMP threads per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:archer-h2o-64-ri-mp2?rev=1598004913&do=diff Performance of the H2O-64-RI-MP2 Benchmark on ARCHER Nodes Cores Best time (s) Config 64 1536 408.658 1 OMP thread per MPI task 128 3072 228.187 1 OMP thread per MPI task 256 6144 176.263 2 OMP threads per MPI task 512 12288 116.425 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:archer-h2o-64?rev=1598004913&do=diff Performance of the H2O-64 Benchmark on ARCHER Nodes Cores Best time (s) Config 1 24 83.466 1 OMP thread per MPI task 2 48 50.333 1 OMP thread per MPI task 4 96 31.171 1 OMP thread per MPI task 8 192 24.471 1 OMP thread per MPI task text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:archer-h2o-dft-ls?rev=1598004913&do=diff Performance of the H2O-DFT-LS Benchmark on ARCHER Nodes Cores Best time (s) Config 64 1536 351.257 6 OMP threads per MPI task 128 3072 178.352 6 OMP threads per MPI task 256 6144 95.393 6 OMP threads per MPI task 512 12288 54.32 6 OMP threads per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:archer-lih-hfx?rev=1598004913&do=diff Performance of the LiH-HFX Benchmark on ARCHER Nodes Cores Best time (s) Config 64 1536 466.36 4 OMP threads per MPI task 128 3072 245.085 6 OMP threads per MPI task 256 6144 134.081 6 OMP threads per MPI task 512 12288 81.915 6 OMP threads per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:cirrus-fayalite-fist?rev=1598004913&do=diff Performance of the Fayalite-FIST Benchmark on Cirrus Nodes Cores Best time (s) Config 1 36 209.9 1 OMP thread per MPI task 2 72 188.9 1 OMP thread per MPI task 4 144 183.5 1 OMP thread per MPI task 8 288 175.3 1 OMP thread per MPI text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:cirrus-h2o-64-ri-mp2?rev=1598004913&do=diff Performance of the H2O-64-RI-MP2 Benchmark on Cirrus Nodes Cores Best time (s) Config 14 504 1000.9 1 OMP thread per MPI task 28 1008 514.5 1 OMP thread per MPI task 56 2016 303.6 1 OMP thread per MPI task text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:cirrus-h2o-64?rev=1598004913&do=diff Performance of the H2O-64 Benchmark on Cirrus Nodes Cores Best time (s) Config 1 36 75.8 1 OMP thread per MPI task 2 72 44.5 2 OMP thread per MPI task 4 144 27.8 1 OMP thread per MPI task 8 288 19.4 2 OMP thread per MPI task 16 576 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:cirrus-h2o-dft-ls?rev=1598004913&do=diff Performance of the H2O-DFT-LS Benchmark on Cirrus Nodes Cores Best time (s) Config 14 504 1940.8 1 OMP thread per MPI task 28 1008 1016.0 1 OMP thread per MPI task 56 2016 543.0 2 OMP thread per MPI task text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:cirrus-lih-hfx?rev=1598004913&do=diff Performance of the LiH-HFX Benchmark on Cirrus Nodes Cores Best time (s) Config 14 504 3812.3 3 OMP thread per MPI task 28 1008 939.8 2 OMP thread per MPI task 56 2016 483.7 6 OMP thread per MPI task text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:hector-fayalite-fist?rev=1598004913&do=diff Performance of the Fayalite-FIST Benchmark on HECToR Nodes Cores Best time (s) Config 1 32 633.775 2 OMP threads per MPI task 2 64 519.147 2 OMP threads per MPI task 4 128 468.809 2 OMP threads per MPI task 8 256 435.878 4 OMP threads per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:hector-h2o-64-ri-mp2?rev=1598004913&do=diff Performance of the H2O-64-RI-MP2 Benchmark on HECToR Nodes Cores Best time (s) Config 32 1024 1712.644 4 OMP threads per MPI task 64 2048 853.277 2 OMP threads per MPI task 96 3072 614.469 1 OMP thread per MPI task 128 4096 502.908 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:hector-h2o-64?rev=1598004913&do=diff Performance of the H2O-64 Benchmark on HECToR Nodes Cores Best time (s) Config 1 32 156.155 1 OMP thread per MPI task 2 64 92.516 1 OMP thread per MPI task 4 128 57.383 1 OMP thread per MPI task 8 256 41.33 1 OMP thread per MPI task text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:hector-h2o-dft-ls?rev=1598004913&do=diff Performance of the H2O-DFT-LS Benchmark on HECToR Nodes Cores Best time (s) Config 64 2048 702.543 2 OMP threads per MPI task 128 4096 366.577 2 OMP threads per MPI task 256 8192 209.903 4 OMP threads per MPI task 512 16384 179.102 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:hector-lih-hfx?rev=1598004913&do=diff Performance of the LiH-HFX Benchmark on HECToR Nodes Cores Best time (s) Config 256 8192 308.891 2 OMP threads per MPI task 512 16384 212.964 2 OMP threads per MPI task 1024 32768 150.008 4 OMP threads per MPI task 1536 49152 146.518 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:magnus-fayalite-fist?rev=1598004913&do=diff Performance of the Fayalite-FIST Benchmark on Magnus Nodes Cores Best time (s) Config 1 24 213.856 1 OMP thread per MPI task 2 48 187.089 1 OMP thread per MPI task 4 96 173.309 2 OMP threads per MPI task 8 192 163.778 2 OMP threads per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:magnus-h2o-64-ri-mp2?rev=1598004913&do=diff Performance of the H2O-64-RI-MP2 Benchmark on Magnus Nodes Cores Best time (s) Config 64 1536 326.687 1 OMP thread per MPI task 128 3072 184.913 1 OMP thread per MPI task 256 6144 117.828 1 OMP thread per MPI task 512 12288 82.952 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:magnus-h2o-64?rev=1598004913&do=diff Performance of the H2O-64 Benchmark on Magnus Nodes Cores Best time (s) Config 1 24 69.222 1 OMP thread per MPI task 2 48 42.549 1 OMP thread per MPI task 4 96 25.841 1 OMP thread per MPI task 8 192 21.443 1 OMP thread per MPI task text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:magnus-h2o-dft-ls?rev=1598004913&do=diff Performance of the H2O-DFT-LS Benchmark on Magnus Nodes Cores Best time (s) Config 64 1536 277.964 1 OMP threads per MPI task 128 3072 160.309 2 OMP threads per MPI task 256 6144 87.242 1 OMP threads per MPI task 512 12288 47.877 2 OMP threads per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:magnus-lih-hfx?rev=1598004913&do=diff Performance of the LiH-HFX Benchmark on Magnus Nodes Cores Best time (s) Config 64 1536 430.978 2 OMP threads per MPI task 128 3072 225.549 1 OMP thread per MPI task 256 6144 133.076 1 OMP thread per MPI task 512 12288 83.034 4 OMP threads per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:noctua-fayalite-fist?rev=1598004913&do=diff Performance of the Fayalite-FIST Benchmark on Noctua Nodes Cores Best time (s) Config 1 40 169.698 1 OMP thread per MPI task 2 80 150.330 1 OMP thread per MPI task 4 160 141.707 1 OMP thread per MPI task 8 320 139.177 1 OMP thread per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:noctua-h2o-64-ri-mp2?rev=1598004913&do=diff Performance of the H2O-64-RI-MP2 Benchmark on Noctua Nodes Cores Best time (s) Config 8 320 935.367 1 OMP thread per MPI task 16 640 485.965 1 OMP thread per MPI task 32 1280 259.188 1 OMP thread per MPI task 64 2560 149.609 1 OMP thread per text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:noctua-h2o-64?rev=1598004913&do=diff Performance of the H2O-64 Benchmark on Noctua Nodes Cores Best time (s) Config 1 40 43.6 1 OMP thread per MPI task 2 80 27.6 1 OMP thread per MPI task 4 160 20.1 1 OMP thread per MPI task 8 320 16.5 1 OMP thread per MPI task 16 640 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:noctua-h2o-dft-ls?rev=1598004913&do=diff Performance of the H2O-DFT-LS Benchmark on Noctua Nodes Cores Best time (s) Config 8 320 931.072 1 OMP thread per MPI task 16 640 460.492 10 OMP thread per MPI task 32 1280 253.097 1 OMP thread per MPI task 64 2160 128.459 10 OMP thread per text/html 2020-11-10T13:29:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:noctua-lih-hfx?rev=1605014974&do=diff Performance of the LiH-HFX Benchmark on Noctua This benchmark will be redone soon. The previous benchmark runs were faulty! Nodes Cores Best time (s) Config 16 640 ? OMP thread per MPI task 32 1280 ? OMP thread per MPI task 64 2560 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:piz-daint-fayalite-fist?rev=1598004913&do=diff Performance of the Fayalite-FIST Benchmark on Piz Daint Nodes Cores Best time (s) Config Time with GPU, 8 OMP threads per MPI task (s) 1 8 405.389 1 OMP thread per MPI task, no GPU 978.921 2 16 328.731 1 OMP thread per MPI task, no GPU 649.531 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:piz-daint-h2o-64-ri-mp2?rev=1598004913&do=diff Performance of the H2O-64-RI-MP2 Benchmark on Piz Daint Nodes Cores Best time (No GPU) (s) Config Time with GPU, 8 OMP threads per MPI task (s) 64 512 1059.634 1 OMP thread per MPI task 1297.749 128 1024 552.425 1 OMP thread per MPI task text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:piz-daint-h2o-64?rev=1598004913&do=diff Performance of the H2O-64 Benchmark on Piz Daint Nodes Cores Best time (s) Config Time with GPU, 8 OMP threads per MPI task (s) 1 8 210.039 1 OMP thread per MPI task, no GPU 267.166 2 16 110.739 1 OMP thread per MPI task, no GPU 154.773 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:piz-daint-h2o-dft-ls?rev=1598004913&do=diff Performance of the H2O-DFT-LS Benchmark on Piz Daint Nodes Cores Best time (No GPU) (s) Config Time with GPU (8 OMP threads per MPI task) (s) 64 512 888.262 1 OMP threads per MPI task 632.335 128 1024 450.648 1 OMP threads per MPI task text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:piz-daint-lih-hfx?rev=1598004913&do=diff Performance of the LiH-HFX Benchmark on Piz Daint Nodes Cores Best time (No GPU) (s) Config Time with GPU, 8 OMP threads per MPI task (s) 128 1024 1240.84 4 OMP thread per MPI task 2390.252 256 2048 464.047 1 OMP thread per MPI task 693.845 text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/performance:systems?rev=1598004913&do=diff Systems used to obtain performance results Performance data is currently available for the following Cray systems: Name Architecture Processor Clock (GHz) Nodes Cores/Node Peak (TFlop/s) GFlop/s/Node Year HECToR Phase 3 Cray XE6 AMD Opteron 6276