Science project of the month August 2008: QMC@home

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Science project of the month August 2008: QMC@home

Postby John37309 » Fri Aug 01, 2008 3:27 am

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Science project of the month August 2008: QMC@home

Team Ireland's project of the month for June 2008 is QMC@home and you can join the team on this project using the following details;

QMC@Home. Project URL; http://qah.uni-muenster.de/
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About QMC@home
QMC@home is based in University of Münster in Germany. We live in a world full of molecules: Molecules constitute our bodies and reactions between molecules are the essential phenomena behind all life processes. We breath, eat and wear molecules every day. With this in mind one can imagine the great importance that knowledge about molecular structure inheres, and also the usefulness of the ability to make accurate predictions about molecular reactivity.

Molecular Simulation and Quantum Chemistry in action
Quantum Theory in principle allows us to predict the structure and reactivity of all molecules, but the equations of Quantum Theory become intractable complex with increasing system size. Exact analytical solutions are only possible for the smallest systems and for almost all molecules of interest in chemistry and life sciences no such solutions are known to us. Quantum Chemistry is the science that invents smart approximations to Quantum Theory to predict molecular information with high accuracy. Nevertheless the solving of even approximated quantum chemical equations for real life systems require huge amounts of computing power.

Quantum Monte Carlo (QMC) is a very promising method new to Quantum Chemistry. One of the major advantages of QMC is the ability to perform massively parallel calculations, which can be utilized to broaden the horizon of calculable systems by distributing the work over hundreds or even thousands of processors.

Quantum Monte Carlo At Home (QMC@HOME) is a project designed to further develop the Quantum Monte Carlo method for general use in Quantum Chemistry. With the help of volunteers all over the world we want to aquire the computing power that is needed to test and further develop the opportunities of the promising new approach of Quantum Monte Carlo.

Cool video showing Quantum Chemistry in action

Synthesis of CdSe (Cadmium selenide) nanocrystals by injection of cadmium and selenium precursors into a high boiling point coordinating solvent at 360 degrees C. Very cool stuff, or should i say Hot stuff!!!



Team totals when starting - 1st August 2008;
Total Credit; 88,486
RAC; 268
No. of members; 14

{EDIT}Team totals when Finishing - 2nd September 2008;
Total Credit; 208,007
RAC; 2,551
No. of members; 19

Please feel free to chat about the project in this message!

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Re: Science project of the month August 2008: QMC@home

Postby Liam » Fri Aug 01, 2008 1:57 pm

I worryingly had my first BSOD ever on this system today about an hour after starting on this new project! Fingers crossed it was a one off!

Edit: Just happened again :( Seems it wasnt a one off, so I will have to jump ship to another project till next month im afraid.
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Re: Science project of the month August 2008: QMC@home

Postby John37309 » Fri Aug 01, 2008 4:53 pm

Liam any idea what caused it?

Just looking at your PC you attached, you have a machine that should be fine.
GenuineIntel
Intel(R) Core(TM)2 Quad CPU Q6600 @ 2.40GHz with Microsoft Windows Vista

What version of BOINC do you have on the machine?

Berkeley just released BOINC 6.14 there about 2 days ago; http://boinc.berkeley.edu/download.php

Try BOINC 6 and see if it helps with QMC. Or you can play it safe for this month, which ever you like.

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Re: Science project of the month August 2008: QMC@home

Postby Liam » Fri Aug 01, 2008 5:24 pm

Will give it a go John, I am using some 64 bit beta version, from a few months ago. I had thought maybe it was my pc overheating but it checks out and has been running rosetta fine since, so I didnt really know what else it could be but the client sounds like a good bet.
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Re: Science project of the month August 2008: QMC@home

Postby Liam » Fri Aug 01, 2008 7:10 pm

That seems to have done the trick thanks John :)
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Re: Science project of the month August 2008: QMC@home

Postby John37309 » Fri Aug 01, 2008 11:55 pm

Ahhhh...... So your now running BOINC version 6. If its version 6.14, keep an eye out for bugs because its just fresh off the shelf. I have already heard of some small snags but generally the feedback on BOINC 6 is good.

So your now crunching some quantum chemistry on your machines, cool!

I have this QMC Albert BOINCstein smiley here too :ABCQMC:

I made those smileys for any project that has a screen saver :ABCFARM: . That's why there is not a full collection.

Glad you got things running Liam!

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Re: Science project of the month August 2008: QMC@home

Postby Liam » Sun Aug 03, 2008 9:37 am

It seemed to do ok for quite a while but then more lovely BSOD's so have gone back to Rosetta for now.
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Re: Science project of the month August 2008: QMC@home

Postby HumongousFungus » Sun Aug 03, 2008 3:58 pm

Liam,
Too bad about your BSOD with QMC. I was looking forward to giving you a run for your money on the POTM this month, and QMC seems to offer a little better return on CPU/sec than Poem or Rosetta.
Wish you luck with your ongoing troubleshooting on that screaming box of yours.
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Re: Science project of the month August 2008: QMC@home

Postby Liam » Sun Aug 03, 2008 9:35 pm

Will have to wait till next month :)
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Re: Science project of the month August 2008: QMC@home

Postby John37309 » Mon Aug 04, 2008 1:07 am

Liam wrote:Will have to wait till next month :)

Sure, if you feel that's best!

If you want to trouble shoot the QMC problem, you can report the problem on the QMC number crunching message board here; http://qah.uni-muenster.de/forum_forum.php?id=2

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Re: Science project of the month August 2008: QMC@home

Postby HumongousFungus » Thu Aug 07, 2008 2:19 am

John,
Three machines, no more QMC work. I haven't ever seen them run out of work before. Mind Modeling, no work. Simap, already out of work. Tough month! :ABCSLE:
On the bright side, Liam is flying low on Rosetta!
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Re: Science project of the month August 2008: QMC@home

Postby John37309 » Thu Aug 07, 2008 9:54 pm

It happens to the very best projects. They all run dry of work from time to time. I just checked there now and QMC have 50,000 work units up for grabs. Its a free-for-all, see who gets them first! http://qah.uni-muenster.de/server_status.php

Thing about our theory of PotM is we are picking projects that do often run out of work. Its always good to have a project running that has work most of the time!. I run the old dependable, SETI :ABCSETI:

I have plenty QMC now!

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Re: Science project of the month August 2008: QMC@home

Postby John37309 » Fri Aug 08, 2008 5:28 pm

I'm User of the day on QMC@home; http://qah.uni-muenster.de/ :ABCQMC:

So i'm on the front page of the website for 24 hours :AB):
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Re: Science project of the month August 2008: QMC@home

Postby John37309 » Sun Aug 24, 2008 10:50 am

Today is the 24th so any suggestions for next months project would be very welcome!

I am gone off the idea of Mindmodeling@home at the moment, it might not have work.

My suggestions for september are;
TANPAKU - If the server comes back online - http://issofty17.is.noda.tus.ac.jp/
Proteins@home - Need to check out the supply of work - http://biology.polytechnique.fr/proteinsathome/
ABC@home - Might be ok. I'm not a big fan of maths projects - http://abcathome.com/

yoyo@home - I also like this project http://www.rechenkraft.net/yoyo/

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