QS_reference
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This is a set of small/medium sized inputs with realistic parameter settings to perform MD simulations on 64 water molecules using different functionals. The jobs start from an atomic guess but converge without problems and the inputs are set to cover 10 MD steps. Reference results for a dual socket AMD EPYC 7401 24-Core machine using 48 MPI threads are given. Functional Combined Memory[GB] Wall Time[s] ======================================================== PBE 11.0 119 PBE/GAPW/AE 30.2 845 SCAN 14.2 249 PBE0/ADMM 16.8 1306 DC-SCAN 20.2 3525