Re: GAMESS on 64bit architecture
From: Uncle Al (UncleAl0_at_hate.spam.net)
Date: 02/14/05
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Date: Mon, 14 Feb 2005 12:17:49 -0800
Mikael Johansson wrote:
>
> Hello Hugh and All!
>
> Hugh Chaffey-Millar wrote:
>
> > I'm investigating the purchase of an "off the shelf" (i.e. not an
> > expensive brand name), single processor system to run CCSD(T)
> > calculations on molecules. The machine needs to be fairly cheap, so,
> > I've been looking into either 64bit intel or amd machines running linux.
> > It looks as though there might be little support for the compilation of
> > GAMESS in these environments, but I'm not sure.
> >
> > Does anyone have any experience with compiling GAMESS for these systems?
> > What type of compiler did you use?
>
> As suggested in another post, the Computational Chemistry List is better
> suited for this question: http://www.ccl.net
>
> Anyway, we have compiled GAMESS on 64-bit Linux (Debian) with g77 in our
> lab, so it is at least possible. A commercial compiler like PGF or
> Pathscale most likely performs significantly better, but of course, at a
> price. I don't use GAMESS that much myself so I can't give any real
> numbers, though.
>
> As for the hardware, I'd recommend a Socket-939 AMD64 system. Get at
> least 2 SATA disk drives and RAID-0 them, CC calculations are quite disk
> intensive. Even a 4 disk RAID-0 array on a motherboard supporting 4 SATA
> drives (under Linux) would not be overkill. Just don't buy Maxtor
> drives, unless you want to reinstall the system every half a year or so
> :-) That's at least the experience with their PATA drives (we don't buy
> Maxtor anymore). To keep it reasonably priced, I think you will have to
> settle with 2 GB of DDR400 dual channel RAM (4*512 MB).
RAM is the best investment you can make. Absolutely abandon Intel and
slow DDR2 RAM for low throughput hot Pentiums. Get the nastiest
Athlon 64 Socket 939 budget will allow and Corsair XMS Xtreme Memory
Speed Series 2GB (2x1GB) PC3200 184-Pin - Low Latency DDR RAM. One GB
is good, two GB are better. Athlon memory control is on the CPU at
full GHz, not on the motherboard slowed by clock division and signal
propagation delays. AMD CPUs absolutely pig out with fast RAM.
Intel CPUs do not support heavy or fast memory piping. RAM is the
slowest electronic part of any fast system. Linux will do 64-bit
computing. Athlons are native 64-bit chips. Compile 64-bit if you
can - and get 4 MB of Corsair Xtreme if you can budget it.
The CPU fan: SpeedFan 4.20 to look around in there. Thermaltake
Silent Boost K8 Copper Heatsink and Fan for AMD Athlon 64 FX and
Opteron. The finned copper heatsink is awesome. The default fan is
OK. They went low noise rather than biggest balls air pusher. Athlon
64 55FX CPU at 100% usage for 10 hrs runs 5 degrees above 1% CPU
usage.
Motherboard: ASUS is a good compromise between performance and price.
ASUS "A8V Deluxe" K8T800 Pro Chipset Motherboard for AMD Socket 939
CPU, or better.
-- Uncle Al http://www.mazepath.com/uncleal/ (Toxic URL! Unsafe for children and most mammals) http://www.mazepath.com/uncleal/qz.pdf
- Next message: Michael Moroney: "Re: fun with Xenon"
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