Computer simulation of liquids
Computer simulation of liquids
Design and implementation of the Delft molecular dynamics processor
Special purpose computers
1.34 Tflops molecular dynamics simulation for NaCl with a special-purpose computer: MDM
Proceedings of the 2000 ACM/IEEE conference on Supercomputing
Scientific Simulations with Special Purpose Computers: The Grade Systems
Scientific Simulations with Special Purpose Computers: The Grade Systems
Proceedings of the 8th International Symposium on Parallel Processing
A 29.5 Tflops simulation of planetesimals in Uranus-Neptune region on GRAPE-6
Proceedings of the 2002 ACM/IEEE conference on Supercomputing
Analysis and Performance Results of a Molecular Modeling Application on Merrimac
Proceedings of the 2004 ACM/IEEE conference on Supercomputing
Computing in Science and Engineering
Proceedings of the 2006 ACM/IEEE conference on Supercomputing
Scalable algorithms for molecular dynamics simulations on commodity clusters
Proceedings of the 2006 ACM/IEEE conference on Supercomputing
Anton, a special-purpose machine for molecular dynamics simulation
Proceedings of the 34th annual international symposium on Computer architecture
Journal of VLSI Signal Processing Systems
A case study of parallel I/O for biological sequence search on Linux clusters
International Journal of High Performance Computing and Networking
Proceedings of the 2007 ACM/IEEE conference on Supercomputing
Anton, a special-purpose machine for molecular dynamics simulation
Communications of the ACM - Web science
GPU acceleration of cutoff pair potentials for molecular modeling applications
Proceedings of the 5th conference on Computing frontiers
FPGA acceleration of a quantum Monte Carlo application
Parallel Computing
A scalable parallel framework for analyzing terascale molecular dynamics simulation trajectories
Proceedings of the 2008 ACM/IEEE conference on Supercomputing
Towards Large-Scale Molecular Dynamics Simulations on Graphics Processors
BICoB '09 Proceedings of the 1st International Conference on Bioinformatics and Computational Biology
Using piecewise polynomials for faster potential function evaluation
Journal of Computational Physics
Progress towards petascale applications in biology: status in 2006
Euro-Par'06 Proceedings of the CoreGRID 2006, UNICORE Summit 2006, Petascale Computational Biology and Bioinformatics conference on Parallel processing
Enhanced loop coalescing: a compiler technique for transforming non-uniform iteration spaces
ISHPC'05/ALPS'06 Proceedings of the 6th international symposium on high-performance computing and 1st international conference on Advanced low power systems
Molecular Dynamics Simulations on High-Performance Reconfigurable Computing Systems
ACM Transactions on Reconfigurable Technology and Systems (TRETS)
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We are developing the 'Protein Explorer' system, a petaflops special-purpose computer system for molecular dynamics simulations. The Protein Explorer is a PC cluster equipped with special-purpose engines that calculate nonbonded interactions between atoms, which is the most time-consuming part of the simulations. A dedicated LSI 'MDGRAPE-3 chip' performs these force calculations at a speed of 165 gigaflops or higher. The system will have 6,144 MDGRAPE-3 chips to achieve a nominal peak performance of one petaflop. The system will be completed in 2006. In this paper, we describe the project plans and the architecture of the Protein Explorer.