Seminars & Events

Argonne Leadership Computing Facility
"Software Architecture of Current and Future High-Performance Computational Chemistry Codes"

DATE: March 30, 2011
TIME: 1:00 PM - 2:00 PM
SPEAKER: Jeffrey R. Hammond, Argonne Scholar, DPF
LOCATION: Building 240 / Conference Room 4301, Argonne National Laboratory
HOST: Katherine Riley

Description:
The landscape of computational chemistry software is dominated by legacy codes, some decades old and designed for hardware architectures long since retired. In this talk we will analyze the performance of state-of-the-art quantum chemistry codes for massively parallel computers - NWChem and MPQC - on current supercomputers. The analysis will focus on both the communication patterns of these codes and their utilization of multicore processors. Algorithms and software components for next-generation quantum chemistry codes will be discussed. In particular, we have implemented a new one-sided communication system targeting forthcoming multi-petaflop architectures such as Blue Gene/Q and Blue Waters. To address the other axis of increasing parallelism - multicore and heterogenous processors - we have implemented a mixed GPU and CPU coupled-cluster code, the performance of which is significantly better than the best CPU codes.

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