CUDA Treecode in Python App for Biomolecular Electrostatics | GTC ...

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CUDA Treecode in Python App for Biomolecular Electrostatics | GTC ...

CUDA Treecode in Python App for Biomolecular Electrostatics | GTC ...

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<strong>Treecode</strong>w(x i ) ⇡PX||k||=01k! Dk yG(x i , y c ) X jm 0 j(y jy c ) ky jx iTree constructionP2Mx i

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<strong>Treecode</strong>w(x i ) ⇡PX||k||=01k! Dk yG(x i , y c ) X jm 0 j(y jy c ) ky jx iy cy cTree constructiony cx iy cy c

<strong>Treecode</strong>w(x i ) ⇡PX||k||=01k! Dk yG(x i , y c ) X jm 0 j(y jy c ) ky jx iTree constructionP2Mx i

Page 1: entity Standardst.GTC 2013CUDA tree
Page 4 and 5: Biomolecular Electrostatics:e model
Page 6 and 7: BEM discretization12 ⇥ 1(r i )N p
Page 8 and 9: GMRESSaad, Schultz (1986)8
Page 10 and 11: N-body problemr kr i10
Page 12 and 13: Treecodew(x i )=XN kj=1m 0 jG(x i ,
Page 16 and 17: Treecodew(x i ) ⇡PX||k||=01k! Dk
Page 18 and 19: Treecodew(x i ) ⇡PX||k||=01k! Dk
Page 20 and 21: Hardware Acceleration:e treecode on
Page 22 and 23: Treecode on GPU - Results✓ =0.5P
Page 24 and 25: Multi-region models‣ Stern layers
Page 26 and 27: Lysozyme molecule: comparison with
Page 28 and 29: 1HIV protease22
Page 30: PyGBe:1) is code is open (find it o