Thank you very much. Which kind of contribution will help you most in order to make progress on proteins (in the long run of course)? Because I am just considering whether to buy an additional GPU or CPU this autumn.

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I would love to see HCF1 protein folding and interaction simulations to help my little boy... someday.

We as a group are not really focusing on applying QM to proteins. The problem being double:

a) QM-trained neural networks are much faster than QM but still slower than MD (molecular dynamics). MD which we can use already is in many cases too slow to study big proteins. So I personally don't see much of a reason yet to simulate proteins with QM.

b) There are other groups working on applying them to proteins but this will be a very difficult challenge over many years.

My focus right now is to instead improve MD so that it's more reliable in its predictions. MD is done in GPU in this project and QM for the moment on CPU. But it would be hard for me to tell you which to prioritize as both really help in the end.

Thank you... no problem. So we just keep on crunching on all sides and see where the road leads us to. :)
By the way, congratulations to all of you guys at Gpugrid on your great work.

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I would love to see HCF1 protein folding and interaction simulations to help my little boy... someday.

I'm trying out the AMD EPYC trial from Packet, it runs 48 QM WUs at a time... all valid. I'm thinking of leaving it crunching these instead of Rosetta (the rest of my PCs all run Windows...). Hope it helps!

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I'm trying out the AMD EPYC trial from Packet, it runs 48 QM WUs at a time... all valid. I'm thinking of leaving it crunching these instead of Rosetta (the rest of my PCs all run Windows...). Hope it helps!

Wow! That's a lot of compute!

I'm trying out the AMD EPYC trial from Packet, it runs 48 QM WUs at a time... all valid. I'm thinking of leaving it crunching these instead of Rosetta (the rest of my PCs all run Windows...). Hope it helps!

Wow! That's a lot of compute!

Epyc with 48 threads ... I go green with envy :-))

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I would love to see HCF1 protein folding and interaction simulations to help my little boy... someday.

48 QM WUs are 192 (CPU) threads. I need 4 computers to reach that.

48 QM WUs are 192 (CPU) threads. I need 4 computers to reach that.

I just realized from your comment that it actually crunches 12 WUs at a time (I just saw all 48 threads running @ 100% immediately thinking it was running 48 WUs just like Rosetta)


I am not a smart man.

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Well i run QC on a 2core pc just for fun :-)

But now i get; No task sent
This computer has finished a daily quota of 8 task


That´s not fun!!

I'm trying out the AMD EPYC trial from Packet, it runs 48 QM WUs at a time... all valid.

To everybody using hyper-threaded CPUs for crunching:
You should test how well the given app scales with HT on or off on your system. The other approach is leave HT on, but lower the percentage of the usable CPUs in BOINC manager (down to 50%). Too many simultaneous memory intensive apps would cause too many cache misses, resulting in degraded combined performance. With HT off (or by setting the usable CPUs to 50%) calculation time should be halved (due that two threads have one FPU). If it's more than a half, then the number of usable CPUs could be increased, while the RAC has risen accordingly (= in a direct ratio).
I can't test it myself until the Windows app has been released, but I'm interested.
A simultaneous GPU task also could degrade the performance of the CPU tasks and vice versa.

Most tasks benefit from HT but I only recall one doing better overall with HT off on my 2670v1s.

The new Threadrippers with 4 die but only 2 with direct memory access, meaning 2 die have to always make a hop to access memory, would make for some interesting testing.

I have a related question I cannot answer myself.

I am seeing very unsteady CPU and memory usage with QC. CPU% drops to 70-80%, with MEM% dropping as well, (however they are defined by ubuntu) after a few seconds, then both peak again.

1) Is this a function of the algorithm or a limitation of my system?

2) Can I limit the number of cores used by QC?

As it happens I've found an issue today where BOINC crunches 3 WCG and one 4 core QC task at the same time on a four core processor. CPU usage has been stuck at 7.x for an hour at least.

QC uses 4 cores by default and I haven't found an option to limited the number of cores. Also, QC seems to be hogging my CPU at most times, eventhough it has been added a week ago. This has led to a bottleneck with WCG tasks due soon.

2) Can I limit the number of cores used by QC?

As it happens I've found an issue today where BOINC crunches 3 WCG and one 4 core QC task at the same time on a four core processor. CPU usage has been stuck at 7.x for an hour at least.

QC uses 4 cores by default and I haven't found an option to limited the number of cores. Also, QC seems to be hogging my CPU at most times, eventhough it has been added a week ago. This has led to a bottleneck with WCG tasks due soon.

Use an "app_config.xml" file to limit the number of cores per work unit, and also the number of QC work units running if you wish.
http://www.gpugrid.net/forum_thread.php?id=4748&nowrap=true#49369

I have found that QC is tough on resources too. Even though I reserved a CPU core to support a GTX 1070 on Folding, running QC still caused a drop in Folding points, showing that the GPU was being starved for CPU support.

To fix that, I now run only six cores of my i7-4770 on CPU work, and leave two cores to support the GPU. But even that was not enough, so I run 4 cores on QC (two work units running two cores each) with the other two on LHC/native ATLAS. That frees up enough CPU resources so that I see only a minimal drop in Folding points.

Use an "app_config.xml" file to limit the number of cores per work unit, and also the number of QC work units running if you wish.

Thanks Jim1348, I just tried, but without improvement. Seems to be connected to the algorithm.

Use an "app_config.xml" file to limit the number of cores per work unit, and also the number of QC work units running if you wish.

Thanks Jim1348, I just tried, but without improvement. Seems to be connected to the algorithm.

You must tell BOINC to reread configs to pick up the changes. Tasks already downloaded will still say 4c even. Only new ones will say 1c or 2c but all will run at your new setting.

Its a BOINC thing to sometimes squeeze in more tasks than cores. I've seen it happen on my 3570k when a single threaded task completes and a 4c tasks starts it will show more running for a but but it eventually corrects.

You must tell BOINC to reread configs to pick up the changes. Tasks already downloaded will still say 4c even. Only new ones will say 1c or 2c but all will run at your new setting.

I did, but it still required a reboot. Tasks that were 4 core previously appeared as x core after a reboot and were crunched as such as well. Credit might take a hit, but I didn't mind for this test.

Its a BOINC thing to sometimes squeeze in more tasks than cores. I've seen it happen on my 3570k when a single threaded task completes and a 4c tasks starts it will show more running for a but but it eventually corrects.

I thought that was the issue, but it wasn't. I even suspended one/several/all QC task, but if/when BOINC could start another task it always did, despite CPU% >400%. CPU% stayed >700% (i.e. 7 tasks running) for an hour plus.

It is working now.

Looks like the CPU WU Queue is almost running dry

Holidays...mumble...something...something...holidays :D hahah. I restocked them now. From Monday I'll be back working so I'll take more care of my WUs

I downloaded 4 QC tasks on my Windows 10 PC and of course they failed. But why the server sends me QC tasks on a Windows PC?
Tullio

I downloaded 4 QC tasks on my Windows 10 PC and of course they failed. But why the server sends me QC tasks on a Windows PC?
Tullio

same is true for GPU tasks - one can download them on a Windows OS, and they fail after a few seconds.