performance
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performance [2019/04/28 12:47] – [H2O-64] noctua added 2a02:908:2221:ede0:7194:cbb5:ee3c:6a7d | performance [2019/11/18 15:13] – jwilhelm | ||
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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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| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 19.885 | 192 cores | 1 OMP thread per MPI task, no GPU | [[performance: | | Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 19.885 | 192 cores | 1 OMP thread per MPI task, no GPU | [[performance: | ||
| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 15.560 | 1152 cores | 9 OMP threads per MPI task | [[performance: | | Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 15.560 | 1152 cores | 9 OMP threads per MPI task | [[performance: | ||
- | | Noctua | Cray CS500 | 27/04/2019 | 3cf5f249 | + | | Noctua | Cray CS500 | 25/09/2019 | 9f58d81 |
==== 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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| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 207.972 | 512 cores | 2 OMP threads per MPI task, no GPU | [[performance: | | Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 207.972 | 512 cores | 2 OMP threads per MPI task, no GPU | [[performance: | ||
| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 166.192 | 576 cores | 2 OMP threads per MPI task | [[performance: | | Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 166.192 | 576 cores | 2 OMP threads per MPI task | [[performance: | ||
+ | | Noctua | Cray CS500 | 25/09/2019 | 9f58d81 | 119.820 | 2560 cores | 10 OMP thread per MPI task | [[performance: | ||
==== LiH-HFX ==== | ==== LiH-HFX ==== | ||
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=== Availability === | === Availability === | ||
- | The benchmark is available from [[src>tests/QS/ | + | The benchmark is available from [[src>benchmarks/QS_HFX/LiH/]]. |
=== Results === | === Results === | ||
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| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 66.051 | 32768 cores | 4 OMP threads per MPI task, no GPU | [[performance: | | Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 66.051 | 32768 cores | 4 OMP threads per MPI task, no GPU | [[performance: | ||
| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 483.676 | 2016 cores | 6 OMP threads per MPI task | [[performance: | | Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 483.676 | 2016 cores | 6 OMP threads per MPI task | [[performance: | ||
+ | | Noctua | Cray CS500 | 25/09/2019 | 9f58d81 | 131.290 | 10240 cores | 4 OMP thread per MPI task | [[performance: | ||
(*) Prior to r14945, a bug resulted in an underestimation of the number of ERIs which should be computed (by roughly 50% for this benchmark. | (*) Prior to r14945, a bug resulted in an underestimation of the number of ERIs which should be computed (by roughly 50% for this benchmark. | ||
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The benchmark input file used to generate these results is {{performance: | The benchmark input file used to generate these results is {{performance: | ||
- | It is a slightly modified version of the more general one in the CP2K SVN at [[src>tests/QS/ | + | It is a slightly modified version of the more general one in the CP2K github |
=== Results === | === Results === | ||
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| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 27.900 | 32768 cores | 2 OMP threads per MPI task, no GPU | [[performance: | | Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 27.900 | 32768 cores | 2 OMP threads per MPI task, no GPU | [[performance: | ||
| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 543.032 | 2016 cores | 2 OMP threads per MPI task | [[performance: | | Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 543.032 | 2016 cores | 2 OMP threads per MPI task | [[performance: | ||
+ | | Noctua | Cray CS500 | 25/09/2019 | 9f58d81 | 37.730 | 10240 cores | 10 OMP thread per MPI task | [[performance: | ||
+ | |||
==== 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/ | + | The benchmark is in the CP2K github |
=== Results === | === Results === | ||
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| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 48.15 | 32768 cores | 8 OMP threads per MPI task, no GPU | [[performance: | | Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 48.15 | 32768 cores | 8 OMP threads per MPI task, no GPU | [[performance: | ||
| Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 303.571 | 2016 cores | 1 OMP thread per MPI task | [[performance: | | Cirrus | SGI ICE XA | 24/11/2016 | 17566 | 303.571 | 2016 cores | 1 OMP thread per MPI task | [[performance: | ||
+ | | Noctua | Cray CS500 | 25/09/2019 | 9f58d81 | 82.571 | 10240 cores | 2 OMP thread per MPI task | [[performance: | ||
+ |
performance.txt · Last modified: 2020/11/10 13:29 by rschade