GPU Acceleration in LAMMPS

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350 300 250 200 150 100 50 0 CPU Data Transfer Data Cast Force Interp (27.8x Speedup) Field Solve Charge Spread (13.7x Speedup) Other Output Comm Neigh (8.4x Speedup) Bond Pair (50x Speedup) 8.6x GPU GPU Accelera1on Currently Available for: § Neighbor list builds § Par1cle-‐Par1cle Par1cle-‐Mesh § Non-‐bonded short-‐range poten1als GPU ACCELERATION IN LAMMPS
Accelerated Non-‐bonded Short-‐Range Potentials • Single, mixed, and double precision support for: • lj/cut • lj96/cut • lj/expand • lj/cut/coul/cut • lj/cut/coul/long • lj/charmm/coul/long • lj/class2 • lj/class2/coul/long • morse • cg/cmm • cg/cmm/coul/long • coul/long • gayberne • resquared
Page 1 and 2: GPU Acceleration in LAMMPS W. Mi
Page 3 and 4: Clock Rates are not Increasing
Page 8 and 9: Neighbor List Builds • Accelera
Page 10 and 11: USE GPUS GPUS “All rou1nes mus
Page 12 and 13: Minimizing the Code Burden • F
Page 14 and 15: Host-‐Device Load Balancing
Page 16 and 17: Minimizing the Code Burden • D
Page 18 and 19: “Double precision calculations
Page 20 and 21: Geryon Library • Allows same c
Page 22 and 23: Atomic Lennard-‐Jones Fluid (
Page 24 and 25: Ellipsoidal Particles (256k parti
Page 26 and 27: Rhodopsin Protein (32K Atoms; Sc
Page 28 and 29: Bottle-‐Brush Polyelectrolytes
Page 30 and 31: GPU ACCELERATION AT ORNL
Page 32 and 33: Titan System Goals • Designed
Page 34 and 35: Future Work • Improve performan

GPU Acceleration in LAMMPS

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