Quantum Chemistry on GPGPU - cyfronet.krakow.pl · Quantum Chemistry on GPGPU Marcin Makowski,1;2...
Transcript of Quantum Chemistry on GPGPU - cyfronet.krakow.pl · Quantum Chemistry on GPGPU Marcin Makowski,1;2...
Quantum Chemistry on GPGPU
Marcin Makowski,1,2 Grzegorz Mazur,1,2 Piotr Kuzniarowicz,1,3
Roman Lazarski,1,4 Alina Mrenca,5 Krzysztof Kolasinski5
1Faculty of Chemistry, Jagiellonian University
2Academic Computer Centre CYFRONET AGH
3Department of Molecular and Material Sciences, Kyushu University
4Institute of Material Science and Material Technology, F. Schiller University
5Faculty of Physics and Computer Science, AGH University of Science andTechnology
KU KDM 20131 z 16
POWIEW
HPC Infrastructure for Grand Challenges of Science andEngineering
I ICM, CYFRONET, PCSS
I Acquisition of modern HPC architectures allowing forlarge-scale calculations
I Research groups working optimal computational models forHPC
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POWIEW in CYFRONET
I HardwareI GPGPUI vSMPI cluster of fat nodes
I Software
I Software development
I Workshops
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GPGPU in TOP100
VI 2008 XI 2008 VI 2009 XI 2009 VI 2010 XI 2010 VI 2011 XI 2011 VI 20120
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GPGPU in CYFRONET
I HardwareI 48 NVIDIA Tesla M2050 GPUs (24 servers)I 160 NVIDIA Tesla M2090 GPUs (20 servers)I almost 140 TFlops
I SoftwareI TeraChem (quantum chemistry)I NAMD (molecular mechanics)
I Software development
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niedoida
I General-purpose computational quantum-chemistry package
I Created and developed at Faculty of Chemistry (JagiellonianUniversity) in collaboration with CYFRONET
I Optimal implementation of existing methods
I Development of original, efficient methodologiesI Aiming at large systems
I advanced hybrid parallelizationI GPGPU computing
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Testbed
I Hardware
I CPU: Intel Xeon X5670
I GPUs: Tesla M2050, GeForce 550 TiI Software
I niedoidaI TeraChem (ver. 1.50K)
I Molecular systemsI polyglycine chainsI 6-31G basis setI RHF and B3LYP calculations
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GPU vs CPU: Hartree-Fock
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System size (glycine units)
GeForce GTX 550 TiTesla M2050
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GPU vs CPU: B3LYP
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GeForce GTX 550 TiTesla M2050
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Multi-GPU efficiency
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System size (glycine units)
JKGrid
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Future
Projects in progress/planned:
I integration for d- and f-type basis functions
I RI-DFT and RI-MP2
I CIS and TD-DFT excited states calculationsI gradients and second derivatives:
I geometry optimizationI Born-Oppenheimer molecular dynamicsI vibrations
I hybrid parallelization
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