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performance [2018/02/07 19:33]
talirz add #steps (this is important info!)
performance [2018/10/08 21:56] (current)
oschuett
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 The purpose of the CP2K benchmark suite is to provide performance which can be used to guide users towards the best configuration (e.g. machine, number of MPI processors, number of OpenMP threads) for a particular problem, and give a good estimation for the parallel performance of the code for different types of method. Five benchmarks are provided: ''​H2O-64'',​ ''​Fayalite-FIST'',​ ''​LiH-HFX'',​ ''​H2O-DFT-LS''​ and ''​H2O-64-RI-MP2''​. Descriptions of each benchmark along with performance figures are below. The purpose of the CP2K benchmark suite is to provide performance which can be used to guide users towards the best configuration (e.g. machine, number of MPI processors, number of OpenMP threads) for a particular problem, and give a good estimation for the parallel performance of the code for different types of method. Five benchmarks are provided: ''​H2O-64'',​ ''​Fayalite-FIST'',​ ''​LiH-HFX'',​ ''​H2O-DFT-LS''​ and ''​H2O-64-RI-MP2''​. Descriptions of each benchmark along with performance figures are below.
  
-We encourage you to contribute benchmark results from your own local cluster or HPC system - just run the inputs and add timings in the relevant sections below. ​ Python scripts for generating the scaling graphs are provided [[src>cp2k/tools/​benchmark_plots/​]]. ​ Please also update the [[performance:​systems|list of machines]] for which benchmark data is provided.+We encourage you to contribute benchmark results from your own local cluster or HPC system - just run the inputs and add timings in the relevant sections below. ​ Python scripts for generating the scaling graphs are provided [[src>​tools/​benchmark_plots/​]]. ​ Please also update the [[performance:​systems|list of machines]] for which benchmark data is provided.
  
 If you have any questions or problems running benchmarks or using the scripts please contact Iain Bethune (<​ibethune@epcc.ed.ac.uk>​). If you have any questions or problems running benchmarks or using the scripts please contact Iain Bethune (<​ibethune@epcc.ed.ac.uk>​).
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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>cp2k/tests/​QS/​benchmark/​]]+[[src>​tests/​QS/​benchmark/​]]
  
 === Results === === Results ===
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 The benchmark is available from the CP2K source distribution:​ The benchmark is available from the CP2K source distribution:​
-[[src>cp2k/tests/​Fist/​benchmark/​]]+[[src>​tests/​Fist/​benchmark/​]]
  
 === Results === === Results ===
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 === Availability === === Availability ===
  
-The benchmark is available from [[src>cp2k/tests/​QS/​benchmark_HFX/​LiH/​]].+The benchmark is available from [[src>​tests/​QS/​benchmark_HFX/​LiH/​]].
  
 === Results === === Results ===
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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>cp2k/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 SVN at [[src>​tests/​QS/​benchmark_DM_LS/​H2O-dft-ls.inp]],​ where the problem size can be tuned by a parameter NREP. 
  
 === Results === === Results ===
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 === Availability === === Availability ===
  
-The benchmark is in the CP2K SVN at: [[src>cp2k/tests/​QS/​benchmark_mp2_rpa/​64-H2O/​]].+The benchmark is in the CP2K SVN at: [[src>​tests/​QS/​benchmark_mp2_rpa/​64-H2O/​]].
  
 === Results === === Results ===
performance.1518028412.txt.gz ยท Last modified: 2018/02/07 19:33 by talirz