The FightAIDS@Home project adds new modeling tool

[PoppaGeek]

18 Jul 2013

The FightAIDS@Home project adds new modeling tool

Category: FightAIDS@Home
Tags: Project Update

Summary
The FightAIDS@Home team is adding a new modeling tool to further advance the World Community Grid simulations. In future, project volunteers might notice one of two tools being used, depending on the specific work unit being processed.



The FightAIDS@Home project depends on the computational power of volunteers all over the globe, but until now, the calculations have all used the same molecular simulation tool, a program called AutoDock, developed at the Olson Lab of The Scripps Research Institute. AutoDock is a great tool and has provided years of dependable service. However, the researchers now need to perform certain types of simulations which are more effective on a different modeling program, also developed by Scripps and known as Vina. While Vina may be more accurate in certain 'positive control' experiments and performs significantly faster than AutoDock, AutoDock can be more accurate in certain cases. Each provides complimentary types of data that is helpful to the project's researchers.

The Scripps and World Community Grid teams have recently completed the technical integration necessary to make Vina ?grid-enabled? so that it can be used for certain calculations within the FightAIDS@Home project. Therefore, new work units will be allocated to either AutoDock or Vina, depending on the nature of the work and what the researchers determine to be the most appropriate tool for such work.

For volunteers, nothing changes ? the procedure for contributing run time to the project is exactly the same, and no decisions or modifications are necessary. The only difference you may notice is a new Vina screensaver, which will display when you are processing a Vina work unit:

[D_A]

I have a few of the new VINA units in my cache right now. They're listed with an expected runtime of one hour instead of eight like the autodock units around them.

[OldChap]

Currently I am running these FAHV units in about 8% of the time it takes to run an autodock style wu.

This particular rig claims 60% more points for them too

I guess linux 64 likes these Vina wu's the same as it has liked those other Vina projects in the past

[D_A]

I'll find out soon enough I guess. I have a couple of days of ye olde units to chew through before I get to the "new fastness".

[Evantaur]

about time

[Evantaur]

running this app_config now

<app_config>
<app>
<name>faah</name>
<max_concurrent>1</max_concurrent>
</app>
</app_config>

this way it only runs 1 autodock and rest are vinas (fahv)

[Evantaur]

suddenly, a wild chart appears

Result Name	|Elapsed Time 	|Granted BOINC Credit	|Points/Hour	| Points/Day
		|	(hours)	|			|		|
-------------------------------------------------------------------------------------
FA@H Vina	|	0,5	|	19,9		| 39,80		| 955,20
FA@H Vina	|	0,47	|	18,5		| 39,36		| 944,68
FA@H Vina	|	0,48	|	18,8		| 39,17		| 940,00
FA@H Vina	|	0,53	|	20,5		| 38,68		| 928,30
FA@H Vina	|	0,45	|	17,4		| 38,67		| 928,00
FA@H Vina	|	0,49	|	18,9		| 38,57		| 925,71
FA@H Vina	|	0,47	|	18,1		| 38,51		| 924,26
FA@H Vina	|	0,4	|	15,3		| 38,25		| 918,00
FA@H Vina	|	0,42	|	16		| 38,10		| 914,29
FA@H Vina	|	0,44	|	16,7		| 37,95		| 910,91
FA@H Autodock	|	5,3	|	138,7		| 26,17		| 628,08
FA@H Autodock	|	4,5	|	117,1		| 26,02		| 624,53
FA@H Autodock	|	5,88	|	152,9		| 26,00		| 624,08
FA@H Autodock	|	5,21	|	134,9		| 25,89		| 621,42
FA@H Autodock	|	4,92	|	126,4		| 25,69		| 616,59
FA@H Autodock	|	5,34	|	136,2		| 25,51		| 612,13
FA@H Autodock	|	5,25	|	133,8		| 25,49		| 611,66
FA@H Autodock	|	5,3	|	134,7		| 25,42		| 609,96
FA@H Autodock	|	4,47	|	113,2		| 25,32		| 607,79
FA@H Autodock	|	5	|	123,9		| 24,78		| 594,72