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exercises:2015_pitt:mp2

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exercises:2015_pitt:mp2 [2015/03/06 11:53] – [3rd. task] vondeleexercises:2015_pitt:mp2 [2015/03/06 11:57] – [3rd. task] vondele
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 It is strongly recommended to use the ''MINIMAX'' integration scheme.  It is strongly recommended to use the ''MINIMAX'' integration scheme. 
  
-===== 3rd. task =====+===== 3. task : condensed phase systems =====
  
-Condensed phase systems are computationally are demanding. However, example input files can be found as part of the CP2K benchmarks. +Condensed phase systems are computationally are demanding. However, example input files can be found as part of [[src>cp2k/tests/QS/benchmark_mp2_rpa/64-H2O/ the CP2K benchmarks]].
- +
-Input files can be found as part of the src distribution [[src>cp2k/tests/QS/benchmark_mp2_rpa/64-H2O/]]  +
- +
-While the corresponding runtimes are illustrated [[performance:magnus-h2o-64-ri-mp2]]+
  
 +While the corresponding runtimes are available online [[performance:magnus-h2o-64-ri-mp2]]
  
 +For large runs, using a mixed MPI+OMP setup will be beneficial, and these calculations can also exploit GPUs.
  
 ====== Required files ====== ====== Required files ======
exercises/2015_pitt/mp2.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1