By U. Harms (auth.), Uwe Harms (eds.)

ISBN-10: 3540544119

ISBN-13: 9783540544111

ISBN-10: 3642501753

ISBN-13: 9783642501753

Supercomputing and networking are of serious value within the box of laptop chemistry. during this quantity a few fundamen- tals are mentioned; new effects are provided within the paral- lelization of an instantaneous SCF on workstations and of numerous program courses, within the very long time dynamics of proteins and for the IGLO strategy. A common assessment of quantum che- mical calculations of small molecules is integrated. That com- putational equipment supplement experimental methods, is proven with short-lived intermediates (carbocations, alkyl radicals) and the 3-D-structure of saruplase-domains.

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Extra info for Supercomputer and Chemistry 2: debis Workshop 1990 Ottobrunn, November 19–20, 1990

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IY device Mar-supercomputers Fig. 3 - UltraNet Topology. UltraNet is a HUB oriented packet switching LAN with a bandwidth of 1 Gigabitls per hub. e. Cray HSX or IBM HIPPI) furnishing connection oriented and datagram services following the OSI layers 1-4 in hardware. Link Adapters route packets as MAC bridges from one hub to the other, to gateways of other networks or to the target machine via serial coax or fiber optic lines. The 4B/5B encoding scheme used the same in FOOl is used alike within the UltraNet with 62,5 125 and 250 MBitis link speeds.

2 ~ 3 "1J 4 -i ~ I I I I I I , I I i 5 I I ! -i o ::D ! , 6 ,, 7 0 1 2 31 4 5 6 7 OUTPUT PORT Fig. 4 P8 HIPPI Switch Connections Network Systems and Cray jointly developed the specifications for the switch; Network Systems built it; and Cray is providing complementary software for it. Cray will also provide complementary software for the new version of the earlier switch, the PS 8-8. 2 Gbps Fig. 5 HIPPI Networking Directions 51 This kind of alliance will become increasingly prevalent, we think, as vendors cooperate to provide effective solutions for customers, allowing even greater efficiencies for higher speed cpu's, PTT links, peripherals and subnets as in figure 5.

Quannun mechanical calculations are performed with the VAMP program (T. Clark, University of Erlangen) and the TURBOMOL package (R. Ahlrichs, University of Karlsruhe). In the near future the oldfashioned Vax/E&S equipment will be replaced by several modem graphics workstations such as Personal Iris 4D/35GT and ESV 20. The group in the Kunststofflabor (plastics department, 3 people) is using an SGI 4D/22OGTXB and an SGI 4D/35TG to investigate polymers and the electronic properties of monomers and oligomers and their effect on reactions.

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Supercomputer and Chemistry 2: debis Workshop 1990 Ottobrunn, November 19–20, 1990 by U. Harms (auth.), Uwe Harms (eds.)


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