Subject: Re: CCL:PC configuration for QM

From: Laurence Lavelle <[email-masked]>
Date: Fri, 20 Feb 1998 14:16:54 -0800

At 12:22 PM 2/20/98 -0800, Dale A. Braden wrote:

>Dear CCL,
>
>I've looked at the CCL archives for info on this question, but the most
>up-to-date advice is important.
>
>I'm going to set up a PC/Linux system for doing quantum chemical
>calculations (probably using Q-Chem and Red Hat Linux 5.0), and the
>question is, What sort of hardware should I buy?  Rather than ask for
>answers to this broad question, I'd like to suggest a system and solicit
>criticisms of it. Here goes: 
>

>I plan on getting a dual-cpu PentiumII 333Mhz motherboard (these have the

>usual 512K L2 cache), 128Mb SDRAM, and two ultrawide SCSI drives (as large

After the CPU, cache is the most important. Accept nothing less than 1MB per CPU.

Digital did a demo here some months back and stated that CPU intensive jobs
show exponential dependence on cache size for their CPU's (don't know the
cutoffs).  They have/will release their latest 600MHZ alpha's with 4MB cache
modules per CPU as an option.

I would expect 1M cache/CPU for your high end Intel. I have heard of intel
motherboards taking up to 2MB cache/CPU. Bottom line is cache is very
important for CPU intensive work.

Laurence

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Laurence Lavelle, Ph.D.

University of California Los Angeles

Molecular Biology Institute, and Department of Chemistry & Biochemistry

Laboratory of Structural Biology & Molecular Medicine

Los Angeles, CA 90095-1570, USA

Email:[email-masked]

Phone (Lab): (310) 206-8270

Phone (Office): (310) 825-2083

Fax: (310) 267-1957

http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html

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It will be a great day when schools have all the money they need,

and the military has bake day sales.

In nature's infinite book of secrecy

A little I can read.

</center>