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
CP2K: the swiss army knife ofmolecular simulation● A wide variety of models Hamiltonians● classical● semi-empirical● local and non-local DFT● Combinations (e.g. QM/MM)● Various algorithms● Molecular dynamics & Monte Carlo● NVE, NVT, NPT● Free energy and PES tools● Ehrenfest MD● Properties● Vibrational● NMR, EPR, XAS, TDDFT● Open source & rapid development● 700.000 lines of code
What is CP2K: teamWith contributions from: Axel KohlmeyerBarbara Kirchner Ben Slater ChrisMundy Fawzi Mohamed FlorianSchiffmann Gerald Lippert GloriaTabacchi Greg Schenter Harald ForbertIain Bethune William Kuo Ken BagchiSundaram Balasubramanian JochenSchmidt Jens Thar Jürg Hutter MatthiasKrack Matt Watkins Marcella IannuzziManuel Guidon Matthew McGrathThomas Chassaing Thomas HeineThomas Kuehne Teodoro Laino UrbanBorstnik Joost VandeVondele BenjaminLevine Luca Bellucci Ari Seitsonen LouisVanduyfhuys Mathieu Salanne MicheleCeriotti Lukasz Walewski MichaelSteinlechner Rodolphe VuilleumierSebastiano Caravati Valery Weber KevinStratford Toon Verstraelen Marcel BaerAlessandro Laio Stefan Goedecker LuigiGenovese Thierry Deutsch Dieter GleichReinout Declerck Kurt Baarman MauroDelBen Mandes Schönherr Yannik MisteliFabio Sterpone Gerd Berghold PietroBallone Walter Silvestri Pekka ManninenFrancois-Xavier Coudert ChristianePousa Michele Parrinello Michiel SprikIlja Siepmann Michel WaroquierTen years of development at 200 lines / day = O(1M) SLOC, with a large base of contributors
- 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: CP2K: the swiss army knife ofmolecu
- 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
<strong>CP2K</strong>: the swiss army knife ofmolecular simulation● A wide variety of models Hamiltonians● classical● semi-empirical● local <strong>and</strong> non-local DFT● Combinations (e.g. QM/MM)● Various algorithms● Molecular dynamics & Monte Carlo● NVE, NVT, NPT● Free energy <strong>and</strong> PES tools● Ehrenfest MD● Properties● Vibrational● NMR, EPR, XAS, TDDFT● Open source & rapid development● 700.000 lines of code
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