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
Modeling complex systemsEmpirical modelsSIZEscaleMulti-scale~100'000 atoms~1-1000 ns© nobelprize.org (1998)Enhanced samplingTIME~10 atomsstatic~1'000 atoms~1-100 psReduced dimensionalityAll timescales
What is CP2K ?CP2K is a freely available program to perform atomisticand molecular simulations of solid state, liquid, molecularand biological systems. It provides a general frameworkfor different methods such as e.g. density functionaltheory (DFT) [...]On our web page since the initial version in 2004-10-16
- Page 1 and 2: Large scale and hybrid computing wi
- Page 3: Modeling complex systemsDensity fun
- 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
- Page 52: AcknowledgementsZürichJuerg Hutter
What is <strong>CP2K</strong> ?<strong>CP2K</strong> is a freely available program to perform atomistic<strong>and</strong> molecular simulations of solid state, liquid, molecular<strong>and</strong> biological systems. It provides a general frameworkfor different methods such as e.g. density functionaltheory (DFT) [...]On our web page since the initial version in 2004-10-16
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