Subject: Summary: Short Budget

From: Mauricio Esguerra Neira <[email-masked]>
Date: Mon, 26 Mar 2001 09:24:34 -0500

Short Budget Summary

On Tue, 13 March 2001 09:27:20 -0800
I wrote the following question:

Hello all,

I would like to ask for your advice on buying a PC for running gaussian
98
and gamess-us jobs under Slackware Linux 7.1. My budget is U$4000 and I
have been looking at Dell computers for the fastest machine I can get
with
this money.

I am undecided on whether to buy a dual pentium III 933MHz or a single
pentium IV 1.5 GHz processor both with 1Gb PC800 RDRAM; if any of you
out
there has any information as to which of this two options would work
better, or other suggestion on how to invest my money in order to obtain

the fastest performing machine I would greatly appreciate it.
-------------------------------------------------------------------------------------------------------------------

Thank you all for responding to my question, it has been very helpful
for making an informed
choice of the hardware I am going to buy.

Respectfully.
Mauricio Esguerra Neira
Grupo de Quimica Teorica
Chemist

I received the following answers

Date:  Tue, 13 Mar 2001 20:34:07 +0000
From:  Yubo Fan <[email-masked]>
Organization:  Chemistry Department, Texas A&M University

Hi,

I prefer a dual pentium III 933MHz with 1GB SDRAM (I don't think PC800
RDRAM is
much faster than PC133  SDRAM and the bus speed of PIII/933 is 133 MHz).
I list
the prices of the most important components for your calculations.

2 PIII/933 $500
1GB SDRAM(4x256MB) $450
MSI 694D VIA Dual Socket 370 motherboard $140
40GB ATA100 Hard Drive (7200 rpm) < $150

others: monitor, video card, network card housing, mouse and keyboard

So, you can build two dual PIII/933 w/1GB memory Linux machine as I
suggest. Of
course, you just need one monitor for them.
You can remote-control them when you run QM jobs on them. Remember, this
type
of computer is very good for DFT calculation. Don't try POST-SCF
calculations
(ie CCSD) on them, or you will be very disappointed.

I hope my suggestion gives you some help

Sincerely

Yubo

Date:  Tue, 13 Mar 2001 14:46:54 -0600 (CST)
From:  Mat Halls <[email-masked]>

Dear Mauricio

The most cost-effective solution hands-down is a AMD Thunderbird 1.2GHz
machine with 1.5Gb SDRAM and a fast harddrive like IBM Deskstar.

Best Wishes.

Mat Halls

Date: Tue, 13 Mar 2001 14:52:08 -0600 (CST)
From: "Fred P. Arnold" <[email-masked]>
Organization: Northwestern U.

Hello,

Short suggestion: PIII (PIV changed the float unit), Server, with 64 bit

PC slots at 66MHz, and then put an Ultra-160 SCSI adapter in that, with
2
disks striped together.  Since G98, etc, write a fair number of files,
this will help your disk performance mightily.

-fred

Frederick P. Arnold, Jr.
                                        NUIT,

Date: Tue, 13 Mar 2001 13:29:37 -0800
From: "Phillip D. Matz" <[email-masked]>

Hello,

Do you already have a license for G98?  If so then that will help.
Also,
are you getting the binaries from Gaussian, Inc. or the source code?  If
you
have the source code then you will need to buy a compiler (Portland
Group
compiler costs ~$300 US).  Why am I asking these questions? because the
software costs can eat up your $4,000 budget really quick.

Purchasing any Tier 1 computers (Dell, Gateway, Toshiba, IBM, etc.) is
probably the quickest way to throw your money away.  Since you are
purchasing hardware to perform scientific calculations I can only appeal
to
the logical side of you with respect to buying the best hardware for the

least money.  A Pentium4 will not outperform an Athlon or a PIII to the
extent that justifies its large pricetag relative to an Athlon or PII
system.  Since you will be in Linux you could put together a beowulf (4
nodes say) that will far outperform anything you could by from Dell.
Bottom
line is don't purchase from Dell (first thing), don't buy a PIV for G98
calculations (second thing), and consider a beowulf if you have that
kind of
money to spend, you could really put together a nice system for 4
thousand
dollars.

Respectfully,

Phillip Matz
[email-masked]

Date:  13 Mar 2001 13:50:28 PST
From: [email-masked] (Alan Shusterman)
Organization: Department of Chemistry Reed College

--- You wrote:
I have been looking at Dell computers for the fastest machine
I can get with this money.
--- end of quote ---
Why Dell? Why Pentium? One year ago (which is an eternity
when it comes to computer purchases), I saved a lot of
money by buying a computer with an AMD Athlon processor
instead of a computer with a Pentium processor.

Alan Shusterman

Date: Tue, 13 Mar 2001 17:17:51 -0500
From: [email-masked]
[email-masked] wrote:

Unless you use programs that support dual processors, you will not get
the same performance out of two as you will one.

Currently, I'd go with a good Athlon
processor.

Ken

Date: Tue, 13 Mar 2001 23:43:06 +0100
From:  "art'" <[email-masked]>

Hi,

FIC is now shipping their first motherboard supporting the DDR memory
technology
and the Socket A Athlon and Duron processors. It will support older and
newer
Athlons with 266MHz FSB. The AD11 supports up to 1GB of PC1600 or 2100
DDR SDRAM
via two DIMM slots. The AD11 also features; AGP 4X, ATA 100 and
integrated audio.
The price is about $200. That is a new product, and I have no news about
the
benchmarks of its tests.

DDR memory shoud be very quick as  r/wr functions are performed in
another way from
SDRAM's. The 1.2 GHz Athlon is about $ 280 and mauch cheaper than PIII
or P4 ....
and Athlons usually have higher performance about 20 %. Espetially in
floating
point intensive calculations.

Here is only my opinion, but the price/performance for Athlons is
better. The
save money you can use in obtaining good SCSI
system if presume high HDD usage during calculations.

good luch
Arturas Z.

Date:  Wed, 14 Mar 2001 00:51:13 +0100 (NFT)
From:  Matthias Mann <[email-masked]>

Hallo,
buy two separate systems with AMD Athlon
processors for this money.
Dual systems are not effective in most cases.
Greetings,
Matthias
--
Dr. Matthias Mann
Computational Chemistry, TU Dresden
[email-masked]

Date: Tue, 13 Mar 2001 20:04:38 -0500 (EST)
From:  Mark Hahn <[email-masked]>

> I would like to ask for your advice on buying a PC for running
gaussian 98
> and gamess-us jobs under Slackware Linux 7.1. My budget is U$4000 and
I
> have been looking at Dell computers for the fastest machine I can get
with
> this money.

Dell is a reasonable starting point: their machines are solid.
their primary disadvantage is that they don't sell anything with AMD
Athlon chips, and Dell is never the cheapest.

> I am undecided on whether to buy a dual pentium III 933MHz or a single

> pentium IV 1.5 GHz processor both with 1Gb PC800 RDRAM; if any of you
out

PIII/rdram means the i840 chipset, which is universally considered
crappy.
it is not even vaguely comparable to the PIV/i850's delivered bandwidth.

imagine dividing a mundane 600 MB/s among two CPUs versus one CPU
drinking
> from a river of 1.6 GB/s...

considering that the rdram is the vast majority of the price,
I think it makes sense to buy a processor/chipset that can actually use
it.
my understanding is that these codes are extremely bandwidth-intensive,
and the fact that the PIV has unexceptional FPU performance is
completely
hidden by the bandwidth issue.  (in other words, PIII's are very
bandwidth
starved.)

Date: Tue, 13 Mar 2001 20:24:34 -0600
 From: "Donald B. Kinghorn" <[email-masked]>
 Organization: Parallel Quantum Solutions

Hi,

Believe me, you would be throwing your money away with the Dell. You can

build a better machine yourself for half the money. I do system design
(among other things) for Parallel Quantum Solutions
http://www.pqs-chem.com ... I am not impressed with Dell or Gateway.

First, we could build you a system with our parallel quantum chemistry
code on it if you are interested. We usually build larger clusters but
we have built a few single node dual processor machines.  ...

If you want to build your own you can save loads of money and have a
high quality machine. This is what I would suggest for a great g98 box:

Supermicro 370 DLE motherboard -- Serverworks chipset, we've seen very
good performance with theses boards
[ $300]

(2) Intel PIII 1000MHz cpu's  about $309 each
[$618]

(4) PC133 256MB SDRAM Registered ECC CL=2 Micron (Crucial) memory -- 1
GB of high quality low latency memory ... you will see a difference in
g98 ... buy it from Crucial online $120 each  [part number CT32M72S4R7E]

[$480]

(2) Western Digital 30GB 7200rpm hard drives and a Promise ATA/100
controller ... $135 for the drives and $35 for the controller -- these
things are very fast on the ATA/100 controller, use a 30GB scratch drive

for g98 ...
[$305]

Video card  you'll need a PCI card for this motherboard (it has
64bit/66MHz PCI but no AGP) You should be able to find a TNT2 based card

with at least 16MB for around $60 (don't use an ATI rage 128 pro there
is a conflict with this
motherboard stick with a good TNT2 based card)
[$60]

Network card -- intel ether pro 100 is on the motherboard
[0]

zip disk
[$50]

floppy disk
[$15]

CDRW
[$160]

case -- maybe IN-WIN ATX server case with 300Watt power supply
[$100]

Mouse and Keyboard
[$35]

19 inch monitor
[$300]

Lets see that's about $2500 for a great machine  and the fun of building

it yourself--dual PIII1GHz on a high quality motherboard a gigabyte of
high quality ram and 60GB of fast disk space good video and a 19"
monitor ... not bad :-)

I got most of these prices off the web from MicroPro
http://www.mpipc.com

Good Luck
-Don
P.S. you have my permission to post this back to the CCL if you like ...

Dr. Donald B. Kinghorn  PQS LLC
http://www.pqs-chem.com

Date: Wed, 14 Mar 2001 08:52:59 +0100 (CET)
From: GUTIERREZ Fabien <[email-masked]>

                                Hi

There is no doubt always buy a dual pentium even at lower frequency . We
are
using the same kind of computer you wanna buy eg precision 420 from DELL
under
redhat 7 and it works really fine even with gaussian on both processors
.

see ya

        Fabien

Date:  Wed, 14 Mar 2001 10:30:36 +0100
From:  Eugene Leitl <[email-masked]>

I'm running Guassian-98 and GAMESS-US (also GAMESS-UK). I'm using athlon

750's that behave like intel's running at 1.15 times the clock speed.
Price/performance dictatest that I use athlon's. By the way, I've been
using Debian very successfully with these software packages.

Art Edwards

Date: Wed, 14 Mar 2001 12:41:09 +0100
From: Eugene Leitl <[email-masked]>

Remember, G98 thrashes cache and so needs high speed bandwidth to ram.
All my
tests have shown that the Thunderbird 750 is the best value for the
money with
its 133MHz bus for the jobs we're doing. If you are doing smaller
molecules,
they might fit in L2 cache, especially on the larger cache on P3's.
However,
without benchmarking your exact jobs its hard to tell.  The extra money
for
Thunderbirds at higher speed in my tests have indicated that its not
worth the
money (even when extra cabinet space/network infrastructure is included
in the
cost, along with cost of mainboard, ram, etc). For the $ in fact, few
things
are as efficient in terms of Mhz speed vs speed of calculation as my
Celeron450 for G98 stuff that we're working on - only the Tbird 700 and
750
are as 'efficient' per Mhz as the Celeron. The cpu sits idle, basically,

wait stating to death, while ram fetches the next hunk of data. Need
a really fast bus. This is why 133Mhz bus dual CPU boards dont hold high

hopes for me for what we're doing. I have yet to get back results from
DDR tests for comparison.

/kc

Date: Wed, 14 Mar 2001 17:22:23 +0000
From: Yubo Fan <[email-masked]>
Organization: Chemistry Department, Texas A&MUniversity

> Hi,
>
> FIC is now shipping their first motherboard supporting the DDR memory
technology
> and the Socket A Athlon and Duron processors.  It will support older
and newer
> Athlons with 266MHz FSB. The AD11 supports up to 1GB of PC1600 or 2100
DDR SDRAM
> via two DIMM slots. The AD11 also features; AGP 4X, ATA 100 and
integrated audio.
> The price is about $200. That is a new product, and I have no news
about the
> benchmarks of its tests.

I don't think DDR memory is much faster than PC133 SDRAM. You can find
the comparison
data on the homepage of www.amd.com. CPU is always the most important
for calculations.

>
> DDR memory shoud be very quick as  r/wr functions are performed in
another way from
> SDRAM's. The 1.2 GHz Athlon is about $ 280 and mauch cheaper than PIII
or P4 ....
> and Athlons usually have higher performance about 20 %. Espetially in
floating
> point intensive calculations.
>

I agree Athlon is faster and cheaper than PIII but there isn't dual
processor
supported motherboard available now. Maybe two months later, this type
of motherboard
is available commercially. Double speed is always better than 20%
faster.

>
> Here is only my opinion, but the price/performance for Athlons is
better. The save
> money you can use in obtaining good SCSI system if presume high HDD
usage during
> calculations.

SCSI hard drive is nearly useless for DFT calculations, I think. PC is
not good for
POST-SCF calculations. So, you shouldn't waste money on SCSI system.
Spend your fund
on CPUs and memory.

Date:  Wed, 14 Mar 2001 22:22:37 +0100
From:  "art'" <[email-masked]>

Hi,

The bottleneck, usually, is the M/B bus, RAM and L2 Cache.  If to choose
the best and the
most expensive CPU with highest core performance, what is the overall
performance
when M/B and RAM are far behind with speed and performance ? Athlon has
better choice choosing
M/B and Cache. So DDRAM, which performs two r or wr functions per clock,
could serve well
increasing the total performance too.

Maybe I am wrong somethere, but let me know ;)

Good day
A.Ziemys

Date: Thu, 15 Mar 2001 12:05:30 +0100 (MET)
From: Eugene Leitl <[email-masked]>

On Wed, 14 Mar 2001, art' wrote:

> The bottleneck, usually, is the M/B bus, RAM and L2 Cache.  If to
choose the best and the

The bottleneck is specific to the problem. Some codes run entirely
within
L2 (or even L1) cache, some thrash cache, so bandwith to memory becomes
relevant, some stream a lot to nonvolatile storage or across network
(where latency or bandwidth may be the bottleneck). The only meaningful
benchmark is your application.

> most expensive CPU with highest core performance, what is the overall
performance when
> M/B and RAM are far behind with speed and performance ? Athlon has
better choice choosing
> M/B and Cache. So DDRAM, which performs two r or wr functions per
clock, could serve well
> increasing the total performance too.

Date: Thu, 15 Mar 2001 10:32:12 -0800
From: "Phillip D. Matz" <[email-masked]>

Hi Eugene,

> (where latency or bandwidth may be the bottleneck). The only
meaningful
> benchmark is your application.

Not to start a flamer here or anything, but this thread has a very
specific
application in mind - Gaussian98.  All of this discussion (at least what

I've seen thus far) is all related to the hardware factors that affect
G98
computation efficiency.  So your post is correct in that it doesn't say
anything that is incorrect, but at the same time give us credit for
knowing
what the topic is for what we are still talking about.

Respectfully,

Phillip Matz

Date:   Thu, 15 Mar 2001 21:25:21 +0100
From: "art'" <[email-masked]>

Good day CCL'ers,

The talk turned to something other way from initial topic, so I should
some
excuse to Yubo Fan.

About Athlon and DDR .... Yes, I have surfed internet right for this
topic about
DDR benchmarks and Athlon. The improvement of DDR to common memory is
not very
impressive. I think the essence of DDR is very good, as the new
efficient PC
memory is market will have its place and we all are interested in high
speed and
in price affordable RAM. The problem about DDR and Athlon could be that
AMD
started DDR implementation late compared to Intel. There is possibility,
that DDR
techniques could became more efficient in Athlon (AMD) systems in the
future, as
good CPU needs good RAM :)). But this is just philosophy ...

I would like to ask about dual Athlon motherboards ... Could anyone
point to
manufacture of dual M/B for Athlon or post the link to pages concerning
dual
Athlon systems ?

Best regards
A.Ziemys

> Athlons seem to not be able to make much use from DDR SDRAM's higher
> bandwidth, but Gaussian98 might be different in this case. It will be
> interesting to compare it with Gaussian98 benchmarks on dual-Athlong
DDR
> systems (a well-known Beowulfer is currently running a few benchmarks,

> hopefully it will include Gaussian98).

Date:  Thu, 15 Mar 2001 20:26:14 +0000
From:  Yubo Fan <[email-masked]>
Organization: Chemistry Department, Texas A&M University

Hi,

I really agree with Phillip. PC is a very good choice to do QM
computations.
But there are still some problems when you run jobs on Linux and PC.
Sometimes,
the system will jammed or respond very very slowly if you run some large
DFT
jobs (> 1000 basis functions) for a long time.

Anyway, UNIX workstations can finish some jobs more efficiently than
PCs.
I love PCs because it's far cheaper and the speed of running DFT
calculations
is good.

Yubo

Date: Thu, 15 Mar 2001 22:55:51 +0100
From:  [email-masked]

"Phillip D. Matz" wrote:

> Not to start a flamer here or anything, but this thread has a very
specific
> application in mind - Gaussian98.  All of this discussion (at least
what

Oh, we're still talking about Gaussian98? Sorry, I thought the thread
sidetracked. Of course in this case the problem is not underdefined.

> I've seen thus far) is all related to the hardware factors that affect
G98
> computation efficiency.  So your post is correct in that it doesn't
say
> anything that is incorrect, but at the same time give us credit for
knowing
> what the topic is for what we are still talking about.

Athlons seem to not be able to make much use from DDR SDRAM's higher
bandwidth, but Gaussian98 might be different in this case. It will be
interesting to compare it with Gaussian98 benchmarks on dual-Athlong DDR

systems (a well-known Beowulfer is currently running a few benchmarks,
hopefully it will include Gaussian98).

Date: Thu, 15 Mar 2001 14:41:49 -0800
From:  "Phillip D. Matz" <[email-masked]>

> bandwidth, but Gaussian98 might be different in this case. It will be

Yeah, I'm really curious how well G98 takes advantage of the extra
bandwidth
of DDR SDRAM.  My own tests regarding the Athlon with PC100 and PC133
(CAS2
and 3) indicated that G98 was indifferent to the CAS latency but really
benefited by the increase in effective bandwidth in going from PC100 to
PC133 (ie by changing the memory FSB asynchronously with the KT133
chipset).

> systems (a well-known Beowulfer is currently running a few benchmarks,

I doubt Dr. Brown will be benchmarking G98 on the dual-athlon rig but it

would be nice (I don't think he has a license but I may be wrong here).
Of
course I should be asking him rather than lamenting about it here on the

CCL
I suppose.  At any rate it would be nice to have some numbers on a P4
system
with the dual-channel rambus just to see if the extra bandwidth really
boosts the effective IPC for G98 code (although I doubt it will lower
the
price/performance enough to justify the cost) simply as a matter of
curiosity.