SC is the International Conference for
High Performance Computing, Networking,
Storage and Analysis

SCHEDULE: NOV 12-18, 2011

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An highly efficient MGPT implementation for LAMMPS, with strong scaling

SESSION: Research Poster Reception

EVENT TYPE: ACM Student Research Competition Poster, Poster, Electronic Poster

TIME: 5:15PM - 7:00PM


AUTHOR(S):Tomas Oppelstrup, Alexander F. Stukowski, Jaime Marian

ROOM:WSCC North Galleria 2nd/3rd Floors

The MGPT potential has been implemented as a package for the general molecular dynamics code LAMMPS. We use an improved force calculation scheme which reduces the communication layer thickness by a factor of two, and makes the code more load balanced. This results in unprecedented strong scaling, and speedup continuing beyond 1/8 atom/core. In the strong scaling limit, our code is 10 times faster than the Gordon-Bell Prize winning BlueGene/L implementation of MGPT (2). In addition, we have optimized the small matrix linear algebra, which accounts for most of the computaitonal work in MGPT. We generate kernels with different blocking parameters, and SIMD intrinsics for vectorization on x86 and BlueGene cpus, and select the fastest routines. On recent Intel cpus, the kernels useful flops/s reach 77% to theoretical peak performance. The poster will illustrate our force calculation scheme, our approach to linear algebra optimization and show scaling and performance results.

Chair/Author Details:

Bernd Mohr (Chair) - Juelich Supercomputing Centre

Tomas Oppelstrup - Lawrence Livermore National Laboratory

Alexander F. Stukowski - Lawrence Livermore National Laboratory

Jaime Marian - Lawrence Livermore National Laboratory

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