Networked supercomputing

Examples of using direct SCF on workstation clusters and the general exploitation of networked supercomputing resources are provided by Fey-ereisen et al., Brode et al., and Liithi and Almlof. Feyereisen and coworkers used a cluster of workstations as an alternative supercomputing resource, implementing the direct SCF and RPA code DISCO with different... 

H. P. Liithi and J. Almlof, Theor. Chim. Acta, 84, 443 (1993). Network Supercomputing A Distributed Concurrent Direct SCF Scheme. 

Lin, M., Hsieh, J., Du, D. H. C., Thomas, J. P., MacDonald, J. A. Distributed network computing over local ATM networks. In Proceedings of Supercomputing 94. IEEE Computer Society Press, Los Alamitos, California, 1994. Greengard, L., Rokhlin, V. A fast algorithm for particle simulation. J. Comp. Phys. 73 (1987) 325-348. 

Many institutions have hundreds, or even thousands, of powerful work stations that are idle for much of the day. There is often vastiy more power available in these machines than in any supercomputer center, the only problem being how to harness the power already available. There are network load-distribution tools that allocate individual jobs to unused computers on a network, but this is different from having many computers simultaneously cooperating on the solution of a single problem. 

Wold JS. Supercomputing network A key to U.S. competitiveness in indnstries based on life-sciences excellence. Testimony before the U.S. Senate, Commerce, Science and Transportation Committee Science, Technology and Space Subcommittee. http //www.funet.fi/pnb/sci/molbio/historical/biodocs/wold.txt... 

Computer clusters contain a number of processors put together on a motherboard into a unit known as a node. The nodes are then hooked together with other boards via high-speed communications networks. Nodes can be hardwired into supercomputers produced by companies like IBM and Compaq or... 

All calculations were performed with the AMSOL 6.5.3 package [42] on the Cray J916 in Poznan Supercomputing and Networking Center. 

Acknowledgments The authors are grateful to Dr. Robert W. Gora for the access to the modified version of the GAMESS US code. This work was supported by computational grants from WCSS (Wroclaw Centre for Networking and Supercomputing) and ACK Cyfronet. The allocation... 

In the mid-1990s, virtually all scientific computation will be able to access an international network including advanced multi-processor supercomputers having two orders of magnitude more available computer power than today s largest Cray computers. The PC workstation itself of that time will have practical capabilities equivalent to a Cray 1 (extrapolate forward two years from Table 10.2 ). 

Personal computing as defined here will begin to impact the author s field of application as the PC becomes integrated into the UNIX network environment. Aspects of this have already been achieved, but full realization of chemists goals in this area awaits availability of efficient parallelized supercomputers with speeds 10 to 1000 times that of today s largest computing systems. This will enable us to interactively model protein molecules and other complex systems in realistic chemical environments. 

Today, we see a very different world of computing. Supercomputers abound. The computing center is augmented and in some cases even pushed aside to make way for distributed workstation environments, where everyone has a powerful computer either on his or her desk or in the next room. Everything is networked or rapidly becoming networked large files are readily transferred from New York to Munich to Trondheim to Tokyo. Students routinely log into supercomputers across the country to run large computations. Electronic mail makes worldwide communications direct and... 

The CRAY-1 vector processing computer at the Science Research Council s (S.E.R.C) Daresbury Laboratory, is at the centre of a network providing large scale computational facilities for Universities in the United Kingdom. This is the only supercomputer available at present to Quantum Chemists in the U.K., and this article will therefore be restricted to experience gained on the CRAY-1, although this experience will undoubtedly be relevant to future applications on machines such as the ICL Distributed Array Processor (DAP) (see reference (2) for a detailed description) and the CDC Cyber 203/205. 

The Daresbury Laboratory CRAY-1 computer is accessed by means of an IBM 370/165 which is linked to computers at the S.E.R.C s Rutherford Laboratory, C.E.R.N. and workstations in many Universities. The S.E.R.C. network in fact incorporates links to 10 mainframe and 76 minicomputers and to 44 different sites. The CRAY-1 was installed at Daresbury for an initial period of two years, extendable for a third year. The S.E.R.C. buys an average of eight hours per day from CRAY Research Inc. Ltd., and the possibility exists that the machine will be upgraded to a CRAY-1 Model S/500. Proposals are also under consideration for the installation of supercomputers at the two largest University regional computer centres - London and Manchester - and at the S.E.R.C s Rutherford Laboratory where the existing twin IBM 360/195 machines are scheduled for replacement in 1982/3. Again these machines would be accessible via workstations in a number of University departments around the U.K. 

Shavlik, J. W Towell, G. G. Noordewier, M. O. (1992). Using knowledge-based neural networks to refine existing biological theories. In The Second International Conference on Bioinformatics, Supercomputing and Complex Genome Analysis, 377-90. 

A great part of my theoretical investigations discussed in this review could not have been performed without the generous allotment of computer time by The Wroclaw Center of Networking and Supercomputing. 

A rough sense of the size of the field of computational chemistry can be gained from an observation of an electronic mail network, called the Computational Chemistry List, which went into operation on January 11, 1991, at the Ohio Supercomputer Center. The list was created as a means of providing computational chemistry researchers an opportunity to exchange information and experience. Within a year, the list had 871 direct subscribers in 30 different countries, although because of the use of electronic-mail exploders at numerous institutions, the true number may have been well above 1000. Clearly, computational chemistry had caught on. 

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