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Materials Computation Center, University of Illinois

Materials Computation Center, University of Illinois Duane Johnson and Richard Martin, NSF DMR-03-25939 Hijacking Game Consoles for Molecular Modeling Todd J. Martinez (Chemistry) and S. Patel (ECE).

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Materials Computation Center, University of Illinois

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  1. Materials Computation Center, University of Illinois Duane Johnson and Richard Martin, NSF DMR-03-25939Hijacking Game Consoles for Molecular Modeling Todd J. Martinez (Chemistry) and S. Patel (ECE) ResearchObjectives: Using game consoles as a platform for molecular modeling. We have concentrated on demonstrating the viability of the idea using the Sony PlayStation2. Approach: We have ported GAMESS, a well-known open source quantum chemistry code to the PS2. We have explored the use of hand-coded assembler for linear algebra routines to make an efficient BLAS package. Obstacles to overcome include the limited options for fast data transfer due to the intended use for gaming where the data direction is expected to be exclusively from CPU to vector units (VU) to rendering unit and VU to CPU transfer is not required. Significant Results: We showed that performance of up to 1GFLOP can be obtained for matrix-matrix multiplication. We have shown that realistic calculations can be carried out on the PS2. Parallel performance with MPI was investigated and found to be comparable to Linux PCs with similar network connectivity. Broader Impact: Low-cost, high-performance platform for molecular modeling. One can expect that this approach will lead to higher performance on even a single processor because of the economics of game consoles. Cluster of PS2’s running Linux and MPI

  2. Materials Computation Center, University of Illinois Duane Johnson and Richard Martin, NSF DMR-03-25939Hijacking Game Consoles for Molecular Modeling Todd J. Martinez (Chemistry) and S. Patel (ECE) PS2-GCC (17MFLOPS) • We have begun a collaboration with IBM to investigate the performance of the new Cell architecture, which is planned for use in the next-generation game consoles (PlayStation3). Benjamin Levine (UIUC) interned at IBM Yorktown Heights with Jeff Burns and Ashwini Nanda. • Using a simulator, matrix-matrix multiplication performance of more than 80% theoretical peak was obtained using a single vector unit on the Cell processor. Ongoing work at Yorktown Heights will extend this code to cover all of the BLAS operations. • Future Directions: The new vector-parallel architecture calls for reworking of some of the algorithms used, such as the construction of electron-electron repulsion integrals. By continued collaboration with IBM, we plan to be in a position to use the PS3 for scientific computing as soon as PS3’s are available for purchase. This is needed to exploit the processor in a timely manner, before traditional PCs can match its performance. PIII-600-BLAS (36MFLOPS) PS2-VU0 (45-60 MFLOPS) Dot Product Performance on PS2 GAMESS Running on a PS2 After Porting

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