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SCHEDULE: NOV 15-20, 2015

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Accelerating the B-Spline Evaluation in Quantum Monte Carlo

SESSION: Regular & ACM Student Research Competition Poster Reception

EVENT TYPE: Posters, Receptions, ACM Student Research Competition

EVENT TAG(S): HPC Beginner Friendly, Regular Poster

TIME: 5:15PM - 7:00PM

SESSION CHAIR(S): Michela Becchi, Manish Parashar, Dorian C. Arnold

AUTHOR(S):Ye Luo, Anouar Benali, Vitali Morozov

ROOM:Level 4 - Lobby


In Quantum Monte Carlo simulations, the many-body Schrodinger equation can be solved with its wavefunction represented by B-splines which is computationally less intensive O(N^2) than the commonly used planewaves O(N^3). Despite the high efficiency of B-splines, the wavefunction evaluation still takes over 20% of the total application time. We recently improved the algorithm by fully taking advantage of the vectorization and optimizing the memory access on BG/Q and achieved about 3-fold speedup in the subroutines calculating multiple B-splines. Threading capability is also added to the new algorithm to maximize the single node performance. According to the specifications of the upcoming HPC systems (long vector units, more integrated cores, higher memory bandwidth), all the methods used to design the new algorithm make it ready to efficiently exploit the new features of these systems.

Chair/Author Details:

Michela Becchi, Manish Parashar, Dorian C. Arnold (Chair) - University of Missouri|Rutgers University|University of New Mexico|

Ye Luo - Argonne National Laboratory

Anouar Benali - Argonne National Laboratory

Vitali Morozov - Argonne National Laboratory

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