Large scale and hybrid computing with CP2K - Prace Training Portal
Large scale and hybrid computing with CP2K - Prace Training Portal Large scale and hybrid computing with CP2K - Prace Training Portal
Sustainable energy productionA grand challenge for society which willrequire novel materials engineered withatomistic precisionGrätzel, Nature (1991,2001)Novel simulation tools can contribute towardsrational design of complex systems
Modeling complex systemsDensity functional theory (DFT) & computational methods(1998, Nobel Prize, Walter Kohn- John A. Pople)A computationally tractable reference system of non-interacting particlescan be used to obtain all properties (in particular the density and energy) ofa true electronic system. The required external potential (Vxc) exists but isonly known approximately.
- Page 1: Large scale and hybrid computing wi
- Page 5 and 6: What is CP2K ?CP2K is a freely avai
- Page 7 and 8: CP2K: the swiss army knife ofmolecu
- Page 9 and 10: What is CP2K: teamWith contribution
- Page 11 and 12: CP2K: science (I)Electronic structu
- Page 13 and 14: CP2K: science (III)Structure predic
- Page 15 and 16: CP2K: algorithmsThe power & challen
- Page 17 and 18: CP2K on CSCSproduction hardwareFor
- Page 19 and 20: Complex hardware:NUMA nodes with PC
- Page 22 and 23: More accurate theory:From 'GGA' to
- Page 24 and 25: Hartree-Fock exchangeAn easy term i
- Page 26 and 27: O(N) HFX: measurementsLinear scalin
- Page 28 and 29: Many-core era: OMP/MPIMain benefits
- Page 30 and 31: In-core integral compressionAlmost
- Page 32 and 33: Auxiliary Density Matrix Methods(AD
- Page 34 and 35: Møller-Plesset Perturbation Theory
- Page 36 and 37: Parallel efficiencyCO 2crystal (32
- Page 38 and 39: Linear Scaling SCFLargest O(N 3 ) c
- Page 40 and 41: Sign matrix iterationsThe density m
- Page 42 and 43: Towards O(1) :constant walltime wit
- Page 44 and 45: The local multiplicationA two stage
- Page 46 and 47: GPU Kernel DescriptionCompute a bat
- Page 48 and 49: The GPU port of DBCSR (II)Open Chal
- Page 50 and 51: GPU application benchmark●>400 mu
Modeling complex systemsDensity functional theory (DFT) & computational methods(1998, Nobel Prize, Walter Kohn- John A. Pople)A computationally tractable reference system of non-interacting particlescan be used to obtain all properties (in particular the density <strong>and</strong> energy) ofa true electronic system. The required external potential (Vxc) exists but isonly known approximately.
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