We recently upgraded our Workstations that we use for both research 
and teaching. As a compromise between performance, price and running
temperature we also decided on the Intel Core i7-860 (2.8GHz) which
has four actual CPUs plus hyperthreading. The performance for
programs that actually support multiple CPUs (e.g. XDS and Kay's
OpenMP version of SHELXL) is excellent, for SHELXL it is a little
more than a factor of four faster. Also the turbo boost works well, 
running the CPUs up to 3.4GHz when they are not all running hot at
once, apparently even with multiple CPU programs. When we are not
crunching numbers, the clock frequency goes down to 1.2GHz. If I
remember correctly, the power consumption depends on the square of
the frequency, so this makes a big difference.

Our standard configuration is:
Dell T1500 with 2.8GHz i7-860 and 4GB 1333MHz DDR3 without ECC
250GB SATA + 16xDVD+/-RW
512MB Quadro Nvidia FX580 graphics card
Intel PRO/1000 GT gigabit network card
3 year warranty with next day support

which costs us about 614 Euros including transport but not sales
tax or TFTs. We more or less have to buy Dell because the
University has a contract with Dell but this means that the 
price is competitive (for Germany)

We chose the extra network card because of doubts, possibly
unfounded, about running the on-board card under Linux. The
choice of graphics card was determined by the fact that each
computer has two TFTs, one is a standard Dell TFT and the other
a Zalman stereo TFT. We routinely run Coot in stereo; be warned,
this is addictive!

We did not specially fine-tune our network but for integrating
we usually move the frames to the local disk. We have one 1TB
Netgear NAS for in-house data collection (Bruker SMART6000 with 
a rotating anode and Incoatec Helios optics) that we also run 
under Linux. We have another 1TB NAS in another room that does
automatic backups. When they are full we will add a few more 
terrabytes.
  
Basically this is a solid configuration that required very little
effort or experience to set up. We are not entirely ignorant of
modern computing developments, but have more important ways of
spending our time!

George (with much help from Tim) 

Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582


On Thu, 3 Jun 2010, Paul Smith wrote:

> Hi Ed,
> 
> Yes, the entire core line is great for crystallography setups.  As has been mentioned, there are often issues with AMD processors as the occasional binary that is distributed has been compiled with intel CPU optimizations.
> 
> I'm particularly fond of Dell's entry level servers with Quad-core Xeon processors.  You can get a base T110 unit for $400 with and a fully tricked out model for less than $1000
> 
> Be sure to use NVIDIA graphics cards (Quadro, but not the NVS series) as NVIDIA has superior linux support.  
> 
> NFS is built in to the modern kernel distributions and is fully compliant with all other NFS setups (mac, unix, windows, etc.).  You don't need to install anything, just configure /etc/exports (server side) and /etc/fstab (client side) correctly and you're set. NIS is still a supported package and can easily be added onto any linux distribution, but other options such as Kerberos and/or LDAP may be more secure up to date.  Personally, I would just skip network authentication, mount home areas on NFS shares, and copy login info (/etc/passwd and /etc/shadow) entries from a central machine.  Be sure to keep your network behind a firewall.
> 
> Also, read up on NFS tuning.  Getting the most out of network shares can often require asynchronous mounting, eliminating atime modification, and increasing block size from NFS defaults.  Also, XFS is preferred to Reiser and possibly ext3 filesystems for NFS export.  If you have a lot of users, be sure to set quotas, blah, blah, blah.
> 
> In short, by Intel (basic Xeons are great), NVIDIA graphics, tune NFS properly, skip NIS, and use a good firewall.
> 
> Happy Computing!
> 
> Paul
> --Paladin Scientific (www.paladinscientific.com)
> 
> --- On Thu, 6/3/10, Edward A. Berry <[log in to unmask]> wrote:
> 
> > From: Edward A. Berry <[log in to unmask]>
> > Subject: [ccp4bb] Recommendations for (linux) crystallography workstation, server?
> > To: [log in to unmask]
> > Date: Thursday, June 3, 2010, 5:08 PM
> > A colleague is interested in
> > purchasing computers for structural biology.
> > 
> > On the CCP4 wiki Kay reports good results with core i7 940
> > processor
> > in Dell desktops. Is i7 still a good choice? is it worth
> > upgrading now
> > to i7 960 (3.2 GHz vs 2.66, for + $467) or i7 980 (3.33 ghz
> > and more
> > L2 cache for + $999)?
> > 
> > Any particular Dell model, disk configuration?
> > 
> > Any recommendations for a linux NFS and NIS server that
> > would have
> > user's home directories and software installs for 20 - 30
> > linux
> > and Mac workstations? In a building with 1GHz network.
> > 
> > Any suggestions, success reports, or horror stories would
> > be appreciated.
> > 
> > Ed
> > 
> 
>