Re: GAMESS on 64bit architecture

From: Mikael Johansson (mikael.johansson_at_helsinki.c10)
Date: 02/14/05 

Date: Mon, 14 Feb 2005 15:48:45 +0200

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).

Have a nice day,
    Mikael J.
    http://www.helsinki.fi/~mpjohans/

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