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Message 55148 - Posted: 2 Aug 2020, 14:46:33 UTC

I just got this.

e1s7_1gen-PABLO_UCB_NMR_KIX_CMYB_8-3-5-RND1204


Looks like maybe we.re crunching msc. odds and ends.
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Message 55149 - Posted: 2 Aug 2020, 16:00:14 UTC - in response to Message 55148.  

Looks like maybe we.re crunching msc. odds and ends.

If it were so, it could be what we call at Spain "La traca final" (the apotheosis at the end of a fireworks display)
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Message 55150 - Posted: 2 Aug 2020, 17:00:12 UTC - in response to Message 55101.  

RELEASE OF ACEMD 3.3
https://www.acellera.com/md-simulation-blog-news/

Do we get to run it? Still wondering what we're doing???


Now this is quite interesting:

Our joint collaborative project...
Today (27/5/2020), thanks to a one-year seed grant from the Chan Zuckerberg Initiative (CZI) Acellera is joining the OpenMM development team, together with lead OpenMM developer Peter Eastman, Tom Markland from Stanford University (whose lab focuses on QM/MM and machine learning for quantum chemistry), John Chodera from the Sloan Kettering Institute (whose lab focuses on free energy calculations). This grant aims to support the continued development of OpenMM to better serve its broad biomolecular modeling community, and its extension to integrate machine learning to enable genomic-scale biomolecular modeling, simulation, and prediction. Our collaborative project aims to secure long-term sustainable federal funding for OpenMM from the National Institutes of Health in a proposal submitted earlier this year.

“Hundreds of thousands of scientists each day use open source software to carry out their research,” said CZI Head of Science Cori Bargmann. “Scientists deserve better tools, and we’re helping to meet that need by supporting open source projects that will advance biomedical science and foster greater access to critical software.”

This new series of year-long grants of the CZI’s Essential Open Source Software for Science program, aims to support open source software projects essential to biomedical research, enabling software maintenance, growth, development, and community engagement. View the full list of grantees. Open source software is crucial to modern scientific research, advancing biology and medicine while providing reproducibility and transparency. Yet even the most widely used research software often lacks dedicated funding.

Prof. Gianni De Fabritiis, head of the Computational Science Laboratory (Universitat Pompeu Fabra) and CEO/CSO at Acellera thinks that “this is the way forward. By joining forces we can have one of the largest development teams in molecular simulations and have the strength to tackle the most challenging research projects ahead to make ACEMD and OpenMM incredibly useful for the research community.”


I always knew there was a connection between GPUGrid and Folding behind the scenes. I usually keep cards on both.
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Message 55152 - Posted: 3 Aug 2020, 20:46:59 UTC - in response to Message 55149.  

Looks like maybe we.re crunching msc. odds and ends.

If it were so, it could be what we call at Spain "La traca final" (the apotheosis at the end of a fireworks display)


That's for sure, some of these WUs are so huge My 75 watt cards can't make the 12 hour bonus. My 750ti has been crunching over 23 hrs and still only at 89% doing a WU labeled ADRIA_VillinAdaptive100ns.

But wait, here come the first of the MDADex7s tasks that have 50 runs each. If this is repeat of the ex2s series, we'll be crunching for a good while.
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Message 55153 - Posted: 3 Aug 2020, 22:43:10 UTC

The VillinAdaptive WUs also pay a lot less credit reward as compared to the PABLO tasks, per time invested.

They run about the same length of time on my RTX 2070 cards (4-5hrs)
Villin - 82,500 reward
PABLO - 145,500 reward
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Message 55155 - Posted: 4 Aug 2020, 12:45:23 UTC - in response to Message 55153.  

The VillinAdaptive WUs also pay a lot less credit reward as compared to the PABLO tasks, per time invested


I guess that's the "villin" (villain) part. 😜

Remember our motto:
Together we crunch
To test out a hunch
And wish all those points
Could at least buy us lunch.
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Message 55167 - Posted: 10 Aug 2020, 18:35:44 UTC - in response to Message 55152.  
Last modified: 10 Aug 2020, 18:36:32 UTC

Oops, when I wrote that I saw this task:

But wait, here come the first of the MDADex7s tasks

(1ac5A00_379_0-TONI_MDADex7sa-0-50-RND0255)

...I forgot we already ran TONI_MDADex7s in May.
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Message 55168 - Posted: 10 Aug 2020, 22:28:29 UTC

We will have to keep our gpus busy with work from other projects for a while, other than with the random lucky resend one might get.
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Message 55169 - Posted: 11 Aug 2020, 6:49:23 UTC - in response to Message 55168.  
Last modified: 11 Aug 2020, 6:51:26 UTC

Thanks. It snuck up on me. I am almost done.
Well, Folding is available.
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