Large scale and hybrid computing with CP2K - Prace Training Portal

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Møller-Plesset Perturbation TheoryThe energy:Two electron integrals over canonical molecular orbitals (MO):The four index transformation, going from AO to MOMP2 is relatively expensive O(N 5 ), not easy to parallelize efficiently,and somewhat tricky in the condensed phase for an AO code.
GPW-MP2A Gaussian and plane waves approach to MP2Directly obtain half transformed integrals using the GPW approach:Leads to a highly efficient parallel implementation.Del Ben M, Hutter J, VandeVondele J: to be submitted
Page 1 and 2: Large scale and hybrid computing wi
Page 3 and 4: Modeling complex systemsDensity fun
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 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
Page 52: AcknowledgementsZürichJuerg Hutter

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