Large scale and hybrid computing with CP2K - Prace Training Portal

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Modern Compute Resourcesfor atomistic simulationPerform calculations that+/- complete faster- AIMD: at the limit of strong scaling (network)+ Ensemble simulations: connect to experiment+ are cheaper+ are technically better converged (grids, basis, sampling)+ are based on more accurate theory+ are based on larger models
<strong>CP2K</strong> on CSCSproduction hardwareFor a typical user benchmark, the per node (~ per Watt) performancehas improved significantly.
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: CP2K: algorithmsThe power & challen
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
Page 52: AcknowledgementsZürichJuerg Hutter

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