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Category: Completed Research
Forum: FightAIDS@Home
Thread: FA@H Single Redundancy Change |
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Thread Status: Active Total posts in this thread: 92
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Eric-Montreal
Cruncher Canada Joined: Nov 16, 2004 Post Count: 34 Status: Offline Project Badges: 
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All these messages are benign and merely highlight that the docking routine execution evolved outside it's bandwidth restriction. In other words, anything outside is not of interest. Best wait to see what the re-validation brings to light. If valid, great, if you have a very rare 'invalid', it could be that the first Higgs Boson bounced of a neutrino that is shot from CERN to the LNGS under the Gran Sasso which then there caused a Seke-robson to ricochet to your computer that by sheer misfortune happened to be in it's path on the way to the black hole in the center of the Milky Way. It happens inexplicably.  Lucky me ! They both have been validated, else, from your über scientific explanation, I more or less understand my computer might have been suckered by a black hole and I don't know if that particular case is covered by the warranty... As of today, around 30 to 40% of my results are returned 'inconclusive', let's see what happens in the next few days ... ---------------------------------------------------- Follow up : They all ended up being counted as valid. There is still a few new units counted as 'inconclusive', but since they are started around the same time on 2 machines, the duplication can't be the result of a bad calculation as I first thought. Must be some added random redundancy. [Edit 1 times, last edit by Eric-Montreal at Sep 15, 2008 1:48:37 AM] |
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mgl_ALPerryman
FightAIDS@Home, GO Fight Against Malaria and OpenZika Scientist USA Joined: Aug 25, 2007 Post Count: 283 Status: Offline Project Badges:
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Hi Eric,
Kudos for paying attention to the details! Don't worry about the "error" messages that involve: autodock4: *** WARNING! Non-integral total charge (-6.01 e) on ligand! *** autodock4: *** WARNING! Non-integral total charge (-2.5 e) on ligand! *** or autogrid4: WARNING: I just prevented an attempt to take the arccosine of -1, a value less than -1. The non-integral charge issue has to do with the fact that we are trying different methods for calculating charges on the ligand. Some representations for some compounds have a half charge, instead of having a proper integer. The one with the extra .01 charge just experienced a slight rounding issue. These "error" messages are really just notes about potential issues that the modelers might want to know. The calculations with these ligands will still work fine and produce valid results. The autogrid warning about the arccosine of -1 can be ignored. I'm pretty sure that this happens when AutoGrid tries to calculate the interaction energy between an atom and itself, which shouldn't happen. This "error" is just a message indicating that AutoGrid did an extra little calculation that it didn't need to do, and it prints out that statement to indicate that the superfluous result will not be used. This autogrid warning happens now and then, but it has no bearing on the results produced. The calculations that you performed for us should still be fine, and you should of course receive the usual number of "points" for submitting the results. Thanks for your help, Dr. Alex L. Perryman |
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