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Page updated on
Aug 22 2007
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Laboratory for Molecular Simulation
Director: Michael B. Hall Manager: Lisa M. Pérez
Phone: (979) 845-9384Fax (979) 845-2971Rm. 2109 Chemistry
e-mail: mouse@mail.chem.tamu.edu

Supercomputers


8 processor SGI Origin300 (chmsgi.chem.tamu.edu)
192-core SGI Altix 450 (medusa.chem.tamu.edu)


32-processor IBM Regatta p690 (agave.tamu.edu)
64-processor SGI Origin3800 (k2.tamu.edu)
128-processor SGI Altix 3700 (cosmos.tamu.edu)
640-processor IBM p575 (hydra.tamu.edu)


MEDUSA
More about Medusa

Altix450
Medusa is a cluster of 3 64-core Altix 450 machines with Itanium2 montecito dual core cpus housed in two tall racks and connected via gigabit ethernet. It is installed and running but is still undergoing configuration.

CHMSGI


SGI Origin 300

chmsgi is an 8-processor SGI Origin 300 that is used as a server for advanced molecular modeling programs and as a computational platform for MM/MD, semi-empirical and quantum chemical calculations used in research and training.

To obtain an account on chmsgi, you will need to contact Lisa M. Pérez

To run jobs on chmsgi you will need to use the queueing system PBS. There is a 30 minute time limit for interactive jobs.

To use the queueing system (PBS, LSF, or LoadLeveler) on most of the supercomputers, the LMS provides an easy to use t-shell/bash script (qprep) for Gaussian 03 calculations that will prepare job files for you and submit them to the queue of choice. For more information or to download qprep, visit the Utilities link. Qprep can be modified to submit jobs for other programs.


CYCLOPS


Cray J90

CYCLOPS was decommissioned in 2006 after 12 years of faithful service

The Cray J90 is a 16 processor Y-MP compatible system. Each vector based CPU is rated at 200 MegaFLOPS, yielding combined 3200 MegaFLOPS computation speed. The main memory is 4 gigabytes (512 million 64-bit words) of dynamic RAM.

The J90 is configured with 108 Gigabytes of disk space. Cray uses units such as clicks, words, and megawords to measure memory size. For example, 1Gb (gigabyte) is referred to in Cray terminology as 128 MW (megawords), and 4096 bytes as 1 block, or 1 click, or 1 sector.

Hostname: cyclops.tamu.edu
Vendor: Cray Research Incorporated
Model: Cray J90 (J916)

Processor: Y-MP Compatible Microprocessor
Processor Clock Rate: 100 MHz (10 nano-second)
Processor Integer Speed: 100 MIPS
Processor Floating Speed: 200 MegaFLOPS
No. of Processors:16

Main Memory: 4 Gigabytes
Memory Kind: Dynamic RAM

Disk Space: 108 Gigabytes
Disk Controller Type: SCSI
No. of Controllers: 6

Network Interface: FDDI
Interface Data Rate: 100 Megabits/second


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