Computing Resources in the Department of Chemistry

Computing in the Department of Chemistry takes place almost exclusively on two kinds of platforms: IBM-compatible PCs and unix workstations, all connected by an ethernet-based network.

The Network

The Department of Chemistry is almost entirely "networked," with at least one connection to the Department's ethernet-based network existing in every Department office and laboratory in the A.N. Bourns Building. The Department's network is connected to the McMaster University campus network from which members can gain access to the Internet. Approximately 150 machines are currently connected to the chemistry network.

Publicly-accessible Computers

The Department maintains a small number of PCs running Windows 95, Windows 3.11 and DOS in a room accessible to all of its members. Software available on these machines includes many of the common application programs produced by Microsoft and Corel as well as chemistry-specific applications such as pcmodel, HyperChem, shelxtl and others. All of these PCs are connected to the chemistry network and to a fast PostScript laser printer in the room.

A Silicon Graphics "Indy", also in Chemistry's public cluster, provides a unix platform for processing of NMR and x-ray crystallographic data.

The new Octane workstation will replace Miranda for theoretical calculations.

For public presentations, the Department has available two mobile computers, each with an LCD display panel and overhead projector. One of these "multimediamobiles" consists of a PC with a VGA LCD panel; the other is second Silicon Graphics "Indy" with a high-resolution LCD panel (the "Indy Presenter") and a high-output overhead projector. During the academic year these devices see heavy use in graduate courses, colloquia and research group meetings.

Large(r)-Scale Computing and Network Services

The Department's ability to support larger-scale, general computing needs was recently improved with the acquisition of a Silicon Graphics "Octane" workstation. This machine has two, 250 MHz R10000 processors, 2 GB of memory, two graphics consoles (SE graphics) and 36 GB of disk space to supply the temporary storage required by large ab-initio calculations. Applications installed on this machine include all the usual IRIX applications and development tools along with Gaussian 94 (to be upgraded to Gaussian 98), "GaussView", Wavefunction's "Spartan", GAMESS, R.F.W. Bader's "AIMPAC", RSI's "IDL" and "ENVI", MathWorks' "Matlab", as well as various NMR and X-ray data processing programs.

The new Octane replaces a vintage IBM RS/6000 model 530 workstation with 64 MB of memory. The 530 now serves strictly as the Department's file, print and WWW server. Planning is underway to move these and other network services that have become nearly essential to many members of the Department to a new machine with better redundancy, reliability and security. This new server is expected to provide existing file, print and WWW services and new support for unified unix and Windows logins, Windows roaming profiles, database, directory and network backup services.

M. Malott