INTERACTIVE STEERED MOLECULAR DYNAMICS & HAPTIC DEVICE

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In the past year the facility* has been upgraded in order to meet our increasing computational and visualization needs. We have expanded our graphics power and capabilities with the addition of a) an HP c200 workstation with fx4 high-performance, stereo-capable 3D graphics and b) an SGI Onyx2 InfiniteReality Rack with eight 195 Mhz R10000 parallel processors sharing one gigabyte of RAM. The SGI Onyx2 InfiniteReality Rack is our top-end high-performance graphics and computing machine, equipped with eight 195 Mhz R10000 parallel processors sharing one gigabyte of RAM. The Onyx2 drives the 3-D visualization facility and has been integrated into the group's current ATM system and connected to the pre-existing cluster of workstations. With the acquisition of the Onyx2, which also serves as one of our main computational platforms, our overall computational power has increased substantially. At the same time we also upgraded our four existing HP K9000 four processor machines from 128MB of memory to 256 MB of memory per-processor. A recently ordered SGI Origin200 server with 4 180 MHz processors and 512MB of RAM will be installed by the end of May. By late summer we are planning to install a Beowulf cluster consisting of eight dual-processor nodes running the Linux operating system and connected via switched 100Mb fast Ethernet. Each node will contain two 400MHz Pentium II processors sharing a 100MHz memory bus to 256MB. Later in the year, the cluster will be upgraded from 8 to 16 nodes. This Beowulf cluster will be a primary target platform for NAMD development as well as for simulation jobs. This year, as in previous years, the group has been awarded a National Resource Allocations Committee (NRAC) award for computer time at the National Science Foundation funded supercomputer centers. We have been awarded 45,000 service units on NCSA's Origin2000, 100,000 service units on NCSA's Convex Exemplar, and 20,000 Units on PSC's T3E.