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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Ditto
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rilian
Veteran Cruncher Ukraine - we rule! Joined: Jun 17, 2007 Post Count: 1460 Status: Offline Project Badges: ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
im sorry if this is already explained somewhere, but
----------------------------------------in the project description there was mentioned 3000000 conformers for 3 proteins, which is 9000000 work units. With zero redundancy and validation from time to time, let's say there will be 9500000 work units So far completed 900000 WUs which is 2,5% on the chart, and which is ~10% from 9mln WUs I'd like to know how many WUs will really be in HFCC (from chart, it is 36407276 WUs)? ---------------------------------------- [Edit 2 times, last edit by rilian at Apr 7, 2009 10:24:44 AM] |
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Sekerob
Ace Cruncher Joined: Jul 24, 2005 Post Count: 20043 Status: Offline |
It's a finger in the air, time based estimate (See Pie) lacking exact volume and CPU year data, this early in the project! Can't say X of Y results because the size/duration of the jobs is changed at times and has already been to keep the overall server system on a comfortable load level. i.e. as indeed explained elsewhere, the 9 million can be chopped to contain as little or many compounds to dock as the techs want them to have in a result to reach a 7 hours daily average per task. That will increase or decrease the number of results as the 9 million combinations remains a constant, for now as work volume is always subject to change, e.g. if discoveries are made during the project.
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WCG
----------------------------------------Please help to make the Forums an enjoyable experience for All! [Edit 2 times, last edit by Sekerob at Apr 7, 2009 11:20:18 AM] |
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rilian
Veteran Cruncher Ukraine - we rule! Joined: Jun 17, 2007 Post Count: 1460 Status: Offline Project Badges: ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
So, in the workunit, there may be more than one compound, or several workunits may contain same compound (which is impossible as we have zero redundancy). if so, there could be even less than 9mln WUs total
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Sekerob
Ace Cruncher Joined: Jul 24, 2005 Post Count: 20043 Status: Offline |
No, a single compound can be made to run in result 1 say docking positions 0-100,000 and same compound could be put in result 2 to do docking 100,001-200,000 each separately looking for the best energy (my layman translation). If you really like to understand the detail, suggest you visit the AutoDock developers site.
----------------------------------------I think you misinterpret Zero Redundancy work distribution. It means that there is no second copy send out to compute the same result for verification. Nothing at all to do with what is contained in the result.
WCG
Please help to make the Forums an enjoyable experience for All! |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Hello rilian,
Think of all the 3-D rotations at small intervals that can be made when presenting a drug candidate to a single docking point on a target molecule. Then consider variables that can be set to mimic the effects of different pH, concentration, etc. Then think about the number of possible docking points. There are a lot of calculations involved in checking a single drug candidate. There might be a number of different work units for just one drug candidate. Lawrence |
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rilian
Veteran Cruncher Ukraine - we rule! Joined: Jun 17, 2007 Post Count: 1460 Status: Offline Project Badges: ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
thank you, this explains everything
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
thank you, this explains everything But it does not explain how to get the caramel back into the Caramilk bar. |
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rilian
Veteran Cruncher Ukraine - we rule! Joined: Jun 17, 2007 Post Count: 1460 Status: Offline Project Badges: ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
for such cases, use 42
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TimAndHedy
Senior Cruncher Joined: Jan 27, 2009 Post Count: 267 Status: Offline Project Badges: ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
Thanks for the chart.
Do you know what limits the number of results for this project. I have this one and HCC but the number of projects in my queue for HFCC has never hit 50%. It usually around 25%. |
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