[ccp4bb]: Vectorisation

["Maximus Drusus Metellus" <maximusdrusus@hotmail.com>]

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People, since I have started to use OS X :

Using Refmac5 (with ccp4i interface) with several medium and very high 
resolution structures of the molecules of medium to very large size I am 
amazed by the speed of the refinement and the quality of the ed maps. 
Details of the
maps are so fine that it seems that infinite time is needed now to interpret 
things which I was not able to observe with other programs I have used in 
the past, and believe me that as an old-timer I have used
ALL of them. To add to this the beauty of Alwyn's O on OS X (who needs 
stereo with such wonderful depth of 3D perception?), click-and-drag 
abilities of PC which is a neighbor on the same floor with wonderfully
stable DARWIN UNIX, coexistence of OFFICE living on the same floor which  
gives an ability to document events in the real time, with actually all  
software ( DENZO? SHARP?) you need for fine crystallography (WGSCOTT site of 
OS Xified crystallography is of TREMENDOUS help), ever lasted
easiness of installations on MAC ( Linux, ha, ha...)...Put all this into the 
elegant Titanium box and you will finish as I did: always working.
Vectorization? It will finally come...
Linux ? Infinite fight with installations ( look on the amount of 
communication about that) and ugly face (politically incorrect?)...



Long live OS X for lazy, results oriented crystallographers

Maximus Drusus Metellus





>From: William Scott <wgscott@chemistry.ucsc.edu>
>To: Derek Logan <derek.logan@mbfys.lu.se>
>CC: ccp4bb@dl.ac.uk
>Subject: Re: [ccp4bb]: Some naive questions about AltiVec
>Date: Tue, 14 Jan 2003 08:37:28 -0800
>
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>***          CCP4 home page http://www.ccp4.ac.uk         ***
>
>Hi Derek:
>
>The situation is actually a bit worse in that an individual in another 
>group here shelled out the $1300 only to find the Absoft 
>vectorization/altivec basically wouldn't work on either CCP4 or CNS.  
>Absoft was utterly unhelpful in getting any assistance.  Since this guy is 
>our local computer specialist, and is extremely knowledgable and competent, 
>it wasn't a question of lack of his experience, etc.  The problem clearly 
>resides with Absoft.
>
>However in terms of distributing between two processors, upgrading from the 
>2.95 to 3.1 compilers made a tremendous difference, at least in my hands 
>(well over a factor of 2 speed increase in CNS refinements, for example).
>
>For now I would urge people to think twice before investing in Absoft's 
>products.  It may be that they have improved their product and customer 
>service in the year since we had this experience, but please find out 
>before they burn you.  Others here have reported similar situations.
>
>For me, computer speed is not the bottleneck in my research program, at 
>least when compared to getting good crystals, etc.  I'd hate to see CCP4 
>send them money, especially when that $1300, or its Sterling equivalent, 
>could be much better spent, for example, on various solvents at the Ring of 
>Bells.
>
>If computational speed is really the bottleneck, I think people are 
>probably better off with a 2.8 GHz processor and a Linux operating system.
>
>All the best,
>
>Bill
>
>
>On Tuesday, January 14, 2003, at 12:33 AM, Derek Logan wrote:
>
>>  I was wondering if anyone had attempted to optimize CCP4 code for the G4 
>>processor, in particular to exploit the AltiVec/Velocity Engine.
>
>>The problem is that there only seems to be one automatic vectorization 
>>program, i.e. VAST from Veridian. The combined FORTRAN/C optimizer costs 
>>$1000! Absoft bundle VAST for FORTRAN with their ProFortran compiler for 
>>$1300. This is obviously a bit much for an individual lab, so I wondered 
>>if the CCP4 developers, or any other developers and implementers out 
>>there, had thought about this issue. Obviously it means producing major 
>>amounts of tailor-made code for a specific operating system, which is 
>>maybe not true to the CCP4 philosophy.
>>


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