A big hi to all the users! I'm currently undergoing my master thesis in the lab and I'll very proud to participate in this fantastic community for the first time by sending some simulations to gpugrid.

You will identify them with the ID A2AR, which stands for A2A adenosine receptor. It is a membrane protein from to a huge family called GPCRs that is key on neurodegenerative diseases such as Parkinson and therefore an important target of drug development. With these simulations we will try to prove the affinity of a couple of known ligands in silico.

Welcome Gerard, this research is also very important, so I am happy to crunch these. I have now one of them on my slow rig.
However my main reason for helping here is research and cures for cancer.

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Greetings from TJ

Welcome to the forums :-) we're always happy to help process the work and really appreciate hearing about the work you are doing - crunchers always like to hear what the smart women and men in the lab are up to <thumbsup>

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Thanks - Steve

I forgot to note that due to the nature of these simulations, some small forces have to be added externally and, unfortunatenly, these have to be calculated using cpu instead of gpu. Therefore you may notice some amount of cpu usage that in my case never surpassed a 10%. I added a 20% credit bonus to encourage crunching. Hopefuly no errors will derive but if they do don't hesitate to post them!

Two completed successfully.

8150882 5468944 143481 26 Mar 2014 | 17:06:23 UTC 27 Mar 2014 | 0:08:07 UTC Completed and validated 18,753.96 6,986.43 135,000.00 Long runs (8-12 hours on fastest card) v8.15 (cuda55)

8150783 5468868 143481 26 Mar 2014 | 17:05:36 UTC 27 Mar 2014 | 0:35:01 UTC Completed and validated 18,747.59 6,989.17 135,000.00 Long runs (8-12 hours on fastest card) v8.15 (cuda55)

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I've got 2 of these WUs running on 2 different machines. Both machines are running 64-bit linux mint 16. Once computer has a GTX680Ti and the other has a GTX570. The WU on the 680Ti shows less than 5% complete after nearly 10 hours. CPU usage is ~1% and the GPU temp is only 45C. Since it's linux I can't tell you GPU load but since the temp is low, the GPU load must also be very low. My NVIDIA driver version is 319.32.

The GTX570 on the other computer has the same issue: Less than 1% complete after 2 hours. Low CPU usage and low GPU temps.

Both computers have 1 core free for GPUGrid and usually use close to 100% of that core.

Here's a link to the computer with the GTX680Ti: http://www.gpugrid.net/results.php?hostid=154778


Any thoughts on what the problem is?

Happy to see another neuro project here. Great :)

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DSKAG Austria Research Team: http://www.research.dskag.at

I'm seeing this project actually has very low CPU usage compared to other GPUGrid tasks - less than a full CPU thread per GPU on 332.21 as you can see from the times I posted.

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I'm seeing this project actually has very low CPU usage compared to other GPUGrid tasks - less than a full CPU thread per GPU on 332.21 as you can see from the times I posted.

We have already confirmed that, with the recent NVIDIA driver updates, we can expect the acemd application to not require a full CPU core anymore, even on a Kepler. According to the GPUGrid admins, the new drivers (including your version I believe) now honor the request from the GPUGrid application to run the app in a "low-CPU-utilization mode".

So, again, seeing the acemd app use only a third of a core... is now normal, even for Keplers.

A big hi to all the users! I'm currently undergoing my master thesis in the lab and I'll very proud to participate in this fantastic community for the first time by sending some simulations to gpugrid.

You will identify them with the ID A2AR, which stands for A2A adenosine receptor. It is a membrane protein from to a huge family called GPCRs that is key on neurodegenerative diseases such as Parkinson and therefore an important target of drug development. With these simulations we will try to prove the affinity of a couple of known ligands in silico.

I've seen some articles elsewhere indicating that it may be significant whether certain brain proteins have an affinity for aluminum, copper or iron that is not already bound to some other protein, so are those among the known ligands you are testing? If not, do the GPUGRID software even allow testing them for affinity?

The human brain's natural defense against Alzheimer's is a small protein that also regulates the level of free copper ions inside the brain. Iron is known to bind to damaged tissues in the brain, and appears likely to be the cause of the brain damage in Parkinson's. Aluminum in known to bind to certain areas of the brain during a later stage of Alzheimer's - the same areas that are damaged in that stage.

FSU Scientist Links Iron Imbalance To Parkinson's Disease
http://www.sciencedaily.com/releases/2004/10/041013084413.htm

I've got 2 of these WUs running on 2 different machines. Both machines are running 64-bit linux mint 16. Once computer has a GTX680Ti and the other has a GTX570. The WU on the 680Ti shows less than 5% complete after nearly 10 hours. CPU usage is ~1% and the GPU temp is only 45C. Since it's linux I can't tell you GPU load but since the temp is low, the GPU load must also be very low. My NVIDIA driver version is 319.32.

The GTX570 on the other computer has the same issue: Less than 1% complete after 2 hours. Low CPU usage and low GPU temps.

Both computers have 1 core free for GPUGrid and usually use close to 100% of that core.

Here's a link to the computer with the GTX680Ti: http://www.gpugrid.net/results.php?hostid=154778


Any thoughts on what the problem is?

If anyone's interested, upgrading to the latest Nvidia drivers solved my problem.

Oh i see now these are the first ones witch are limiting on a pcie1 x4 slot on this project ^^ 570GTX on 90% while the other 570 in the x16 slot is at 99% . But i will soon install newer drivers (still the 301.xx ones) so i will see if it stays so. It it stays at 90% its not that bad, im happy i still can crunch good times with old hardware and soon an aditional 580gtx will follow :)

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DSKAG Austria Research Team: http://www.research.dskag.at

Oh i wrote something wrong, it istn bottlenecked by x4 slots because i see the 90% now on the x16 slot too, seems to be an cpu power issue or perhaps still the driver ^^ its only a q6600. Only to correct my previous post..

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DSKAG Austria Research Team: http://www.research.dskag.at

First results from this research line. Seems that we got lucky! check it out: https://www.youtube.com/watch?v=e84fbaJbw1g

If anyone's interested, upgrading to the latest Nvidia drivers solved my problem.

I'm very interested, thank you biodoc, what driver version exactly are you running ? I have the same issue, around 5% both for CPU and GPU usage on a GTX 750Ti with Drivers 334.21 on Ubuntu 12.04.4 and the WU makes almost no progress. I already installed the patched boinc client as suggested in this thread but no difference.

If anyone's interested, upgrading to the latest Nvidia drivers solved my problem.

I'm very interested, thank you biodoc, what driver version exactly are you running ? I have the same issue, around 5% both for CPU and GPU usage on a GTX 750Ti with Drivers 334.21 on Ubuntu 12.04.4 and the WU makes almost no progress. I already installed the patched boinc client as suggested in this thread but no difference.

I'm running the latest beta driver, 337.12. I hope that works for you.

I won't pretend that I understand much from the video you linked Gerard, but I'm happy that we're making progress! ("we" as in mainly you with our help)

Thanks for the update and keep up the good work!

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I just aborted A2ART4E_adapt1_01x7-GERARD_A2ART4E_adapt1-7-17-RND5409_0. It had reached 4.33% after 7h:17m and completion estimation had risen to more than 168h! The GPU (750 Ti) was almost idle and CPU utilization was 0-1% (for this task). I judged it to be basically stuck, so I aborted it.

Unfortunately, its output does not contain much...

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My GTX 750 TI refused to process nicely yet another GERARD_A2ART4E_adapt2. The symptom is the same every time: progresses 2-3% and then seems to proceed at an extremely slow rate, sky-rocketing completion estimations to ~168 hours. The GPU gets close to idle (solely judging by its temperature since I'm on Linux).

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For whatever it is worth to know, my two GTX 750 Ti's have processed all eight A2ARs that they have received with no problems or resets, under WinXP (335.28 driver). Maybe there are some driver problems with other OS's?
http://www.gpugrid.net/results.php?hostid=173205&offset=0&show_names=1&state=0&appid=

But I don't restart this machine, and it has nothing else running (not even other BOINC projects), so that might help.