Re: [ccp4bb] Linux Crystallography PC with Core 2 Duo CPU?

2007-07-29 Thread George M. Sheldrick
A version of SHELXL adapted to multiple CPUs by Kay Diederichs has been 
available from the SHELX download site for several years (in the mp 
subdirectory). The precompiled 4-thread version works fine on dual-core 
and quad-core Linux PCs and really does run two or four times faster. 
For other systems (e.g. an IntelMac Octacore running MacOSX) one has to 
recompile.

I am not convinced of the need to produce multithreaded versions of 
SHELXD and SHELXE because it is a good idea to run these programs several 
times in parallel anyway, e.g. with different resolution cutoffs (heavy 
atom location with SHELXD) or different solvent content (density 
modification with SHELXE). Several GUIs already do this automatically.

Molecular replacement programs (and Refmac) would be good candidates for 
exploiting multiple CPU machines!

George

Prof. George M. Sheldrick FRS
Dept. Structural Chemistry, 
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582


Re: [ccp4bb] Linux Crystallography PC with Core 2 Duo CPU?

2007-07-28 Thread mjvdwoerd

 Dear Lin-Woo,

Yes, crystallography programs can be made to work on Linux systems with Dual 
Core CPUs. We run CentOS on Dell Precision 690 workstations and everything 
works well. We are using Nvidia graphics cards (specifically Quadro FX3450) and 
they work very well also. Nvidia Quodro graphics cards are PCI-Express 
compatible. I recommend that if you are considering to purchase Dell computers, 
see what their packages are like; usually they already come with an existing 
graphics card and I think that almost all cards you can buy today are more than 
sufficient for use with crystallographic programs. Buying the cards separately 
is frequently not such a good idea because the individual cards are quite 
expensive.
Please note that you cannot necessarily use multiple processors for one and the 
same job. If you have a good compiler (for example, we have good experience 
with the Intel Fortran compiler), you can make your code much faster (compared 
to native Linux Fortran compilers) and it is possible to do some parallel 
processing to some extent, for example in the case of CNS. This takes extra 
effort though.

Hope this helps.

Mark


 


 

-Original Message-
From: linwoo kang <[EMAIL PROTECTED]>
To: CCP4BB@JISCMAIL.AC.UK
Sent: Sat, 28 Jul 2007 5:56 am
Subject: [ccp4bb] Linux Crystallography PC with Core 2 Duo CPU?










Dear all:


?


I try to build a new linux crystallography pc with most updated CPU.


Is there anyone using Core 2 Duo CPU on your linux system?


Is it working?


?


(I will use NuVision stereo system with a stereo ready graphic card.


Most of graphic cards use PCI-Express slot. I wonder after I buy the newest 
machine and it does not work with linux or crystallography programs.)?


?


Please let me know? Thanks in advance.

-- 
Sincerely yours,

Lin-Woo Kang, Ph.D.

Assistant professor
Konkuk university
Dept. of advanced technology fusion
Tel) 82-2-450-4090

E-mail) [EMAIL PROTECTED] 



 



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Re: [ccp4bb] Linux Crystallography PC with Core 2 Duo CPU?

2007-07-28 Thread Sabuj Pattanayek

linwoo kang wrote:

Dear all:
 
I try to build a new linux crystallography pc with most updated CPU.

Is there anyone using Core 2 Duo CPU on your linux system?


works great, Xeon version too (5xxx) series