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18 lines
806 B
Text
18 lines
806 B
Text
This is a set of small/medium sized inputs with realistic parameter settings
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to perform MD simulations on 64 water molecules using different functionals.
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The jobs start from an atomic guess but converge without problems and the
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inputs are set to cover 10 MD steps.
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Reference results for a dual socket AMD EPYC 7401 24-Core machine using
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48 MPI threads are given.
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Functional Combined Memory[GB] Wall Time[s]
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========================================================
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PBE 11.0 119
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PBE/GAPW/AE 30.2 845
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SCAN 14.2 249
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PBE0/ADMM 16.8 1306
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DC-SCAN 20.2 3525
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ccGRB-Q/SCAN 33.2 479
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