Проект "Qmc@home"
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Кто-то кто участвует, отправьте сообщение капитану команды Украины в этом проекте с просьбой изменить ссылку на сайт команды на distributed.org.ua
вот его профиль, http://qah.uni-muenster.de/show_user.php?userid=721
написал. )
изменил
Супер!
Добавил статью с основными моментами по проекту:
http://distributed.org.ua/index.php?go=Pages&in=view&id=139
Организаторы проекта выпустили отчет для Американского Химического Общества (American Chemical Society) о результатах текущих исследований: http://pubs.acs.org/cgi-bin/abstract.cgi/jpcafh/asap/abs/jp077592t.html
Web Release Date: January 18, 2008
Copyright © 2008 American Chemical Society
Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations
Martin Korth, Arne Lüchow, and Stefan Grimme*
Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, D-48149 Münster, Germany and Institut für Physikalische Chemie, RWTH Aachen University, D-52056 Aachen, Germany
Received: September 20, 2007
In Final Form: December 10, 2007
Abstract:
Quantum Monte Carlo (QMC) calculations on the stacked (st) and Watson/Crick (wc) bound adenine/thymine (A/T) and cytosine/guanine (C/G) DNA base pair complexes were made possible with the first large scale distributed computing project in ab initio quantum chemistry, Quantum Monte Carlo at Home (QMC@HOME). The results for the interaction energies (wc-A/T = 15.7 kcal/mol, wc-C/G = 30.2 kcal/mol, st-A/T = 13.1 kcal/mol, st-C/G = 19.6 kcal/mol) are in very good agreement with the best known coupled-cluster based estimates. The accuracy of these values is further supported by calculations on the S22 benchmark set of noncovalently bound systems, for which we obtain a small mean absolute deviation of 0.68 kcal/mol. Our results support previous claims that the stacking energies are of comparable magnitude to the interactions of the commonly discussed hydrogen-bonded motif. Furthermore, we show that QMC can serve as an advantageous alternative to conventional wave function methods for large noncovalently bound systems. We also investigated in detail all technical parameters of the QMC simulations and recommend a careful optimization procedure of the Jastrow correlation factors in order to obtain numerically stable and reliable results.
Основной вывод таков: проекту удалось добиться с помощью технологии РВ высокой степени точности вычисления при решении задач в нековалентно-свзязанных системах с использованием методов квантовой химии.
Добавил временно пару тазиков на этот проект, т.к Розетту они пока по техническим причинам считать не могут. Мож, какую-нить пользу принесут. А посоревноваться можно и http://boincstats.com/stats/boinc_user_stats.php?pr=bo&st=0&co=Ukraine
мдаа что-то зачастили Client error хотя предпосылок нету (
ну вот и пока подождем пока он оттуда выйдет, тогда посморим и поробуем, а пока возвращаюсь в разетту.
щас есть небольшая косность в начислени очков
время 21000 =134 очка
время 21500 =134 очка
время 20500 =134 очка
а
из плюсов еще то что процесс жрет 80-120 Мб (что в полне скромно)
а также мылый трафик.
uNiUs меня уже догнал по среднесуточному сливу.
Вот что значит современный парк компьютеров! Его три машинки не напрягаясь сделали мои 12 в течение нескольких дней Но да ладно, зато проекту хорошо и команде.
Крутооооо ! !!
Гратс!
http://pubs.acs.org/cgi-bin/abstract.cgi/jpcafh/asap/abs/jp077592t.html
KoDAk,
Видать, один из немногих проектов РВ, который добился хоть каких-то, но успехов
С днем Химика товарищи
Database/file status
State #
Results ready to send 58,967
BETA Results ready to send 455
кинули бета заданий немного.
причем тут Этот диван а сеттии причем туту
Приєднані зображення
типа СИДИ@дома )))))
Досчитал 10000
NEWS UPDATE and PROJECT OVERVIEW 12/2009
Dear QMC@HOME supporters!
- thank you very much for your continued support of our research in Quantum Chemistry! Our Concept has undergone some changes in the last year and our time was especially scarce this summer, so it is definitely time for us to let you know about the current state of the project and what our future plans are:
* PROJECT STAFF *
In the last two years the project was essentially operated by two persons, Robert for ORCA (general Quantum Chemistry calculations - more information in the ORCA forum: http://qah.uni-muenster.de/forum_forum.php?id=22 ) and me for Amolqc (Quantum Monte Carlo calculations - see everywhere else ;-) and general project stuff. Robert will finish his PhD at the beginning of next year, but we already have a young and motivated person who will take over his work, which is likely to further follow the path of 'ab initio' (i.e. first principle, that is purely relying on the underlying quantum theory principles) modeling of organic and then biomolecular systems (still very basic science - but someone has to produce good data for the development of more approximate methods that can then be used in larger simulations like protein folding etc. ;-) The QMC calculations will again be my field of research. I finished my PhD at the beginning of this year and went to Prague for 7 months during this summer to get more insight into (and write a nice publication about :-) biomolecular modeling - but now I am fully back for QMC research, this time at the University of Cambridge (see http://www.tcm.phy.cam.ac.uk/~mk642/ for more information soon), but of course working in cooperation with Stefan Grimme at the University of Muenster, where QMC@HOME is hosted. That directly leads us to science ...
* QUANTUM CHEMISTRY *
a) The QMC calculations of last year were again devoted to benchmark sets of non-covalently complexes. Non-covalently means that these systems are not bound by the overlap of orbitals like in the chemical bonds one draws as sticks between atoms, but by interactions between charges, by hydrogen bonds or by dispersion interactions. While being hard to model purely from (standard) theory approaches, these interactions are very important for virtually everything that happens in biochemistry. As a result non-covalent interaction are quite a hot topic in Theoretical Chemistry and related fields. We have published our QMC results in this research paper: http://pubs.acs.org/cgi-bin/abstract.cgi/jpcafh/asap/abs/jp077592t.html
b) But now we have entered the next stage of our project: The next year will be devoted to covalently bound systems with the 'Mindless Benchmarking' set (http://pubs.acs.org/doi/abs/10.1021/ct800511q). While being ideally suited for non-covalently bound systems, QMC (or to be more precise Fixed Node Diffusion Monte Carlo) has a problem with breaking bonds in chemical reactions (quite opposite to the 'standard' methods) and we hope to find a cure for it, to make QMC the (future ;-) method of choice also in Quantum Chemistry (it is already in Physics, but the problems treated are quite different from the ones in Chemistry). The Mindless Benchmark set is composed of 165 'random' chemical reactions to exclude 'human intuition' from the results as far as possible. Benchmarking then works in the following way: If you develop a method you want to make sure, it is really an improvement. Therefore you take a benchmark, with a defined set of problems and very accurate reference values to which you can compare your values. You can then assess the quality of your method with the benchmark set by trying to reproduce the benchmark set reference values. BENCHMARKING HERE DOES NOT MEAN TO DO SIMPLE TIMING TESTS ETC. It means showing that you were able to achieve a substantial improvement. Some improvement can already be expected from a new QMC application which we would like to run on QMC@HOME: CASINO, the QMC code of the TCM group at the University of Cambridge: http://www.tcm.phy.cam.ac.uk/~mdt26/casino2_introduction.html
* PROJECT STATE *
Albeit being Beta we seem to run really stable now for quite some time (so I'm just looking for the right occasion to officially leave beta behind us) and we just changed to very nice new server hardware, so we do not expect major technical problems in the next future.
Things I would like to work on in the next year for QMC@HOME are:
- add CASINO QMC application with several new (scientific) features and 64bit and GPU support
- give better support via email and forum posts ;-)
- update the webpage, especially the scientific part
- succeed with the 'Mindless Benchmark' ...
* SUMMARY *
Let me finish with a short summary:
- we will have more time again for our users in the next year (yippee!)
- our research into non-covalent systems with QMC is finished for first:
http://pubs.acs.org/cgi-bin/abstract.cgi/jpcafh/asap/abs/jp077592t.html
- we will continue with QMC calculations on the 'Mindless Benchmark':
http://pubs.acs.org/doi/abs/10.1021/ct800511q
(to look into the performance of QMC for more complicated systems)
- hopefully soon we will have a second QMC application with a lot of new features and 64bit and GPU support
- at the same time, the ORCA side-project will be further developed, making the QMC@HOME grid available for general Quantum Chemistry
* LAST BUT NOT LEAST *
If you have any questions about the above - please post them!
Thank you again for supporting our research!
Best wishes,
Martin
http://qah.uni-muenster.de/forum_thread.php?id=281&nowrap=true
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I've finished the first Mindless units. The graphics shows two molecules, one seems to be H2O and the other CH4. But why two molecules.and do they interact in any way?
Tullio
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@tullio: Yes, that's two molecules and they indeed interact!
Two make this a little bit clearer it might be good to say a few words about our 'Mindless Benchmarking' approach:
- if people want to find out about the performance and/or problems of computation methods they do benchmarking (see below for more)
- normally they pick up some reactions they think to be important or for which good experimental reference values are available
- this introduces a strong bias into the benchmark sets: most of them contain only very well-behaved systems
- our idea was to 'randomize' the whole thing, so that we can benchmark our methods against really complicated cases (and exclude any 'human bias' as far as possible) from the results
- all 'mindless' systems are randomly generated within a few boundary conditions (otherwise we would end up with a lot of atoms distributed in a space as large as we let it become ...)
- when we came up with this concept we tested it on the established methods of Quantum Chemistry and it indeed seems to be a very valuable tool (a link to the publication can be found on the main page and below in the news update)
So back to Tullio's question: The system consists of two molecules just by chance, you will also encounter single molecules etc. in the mindless units with sometimes very 'normal' structures (like H2O and CH4 - Tullio learned his chemistry, well done!) and sometimes very weird structures (e.g. simply a 'string' of atom symbols). All atoms interact with each other in some way: some through 'covalent' interactions, that are shown as bonds and some through non-covalent interactions that are not illustrated in the graphics. The later interactions were of high importance for the systems we looked into so far: you might have recognized that almost all units up to now consisted of two molecules or of one half of a 'two molecule sandwich'. [yeah, know that my sentences are too long - bad German habit ...] And now we turn our attention to the 'real' bonds by calculation all these 'weird' molecules ...
Best wishes,
Martin
За 35 мин. процессорного вычисления дают 2,370.41 кредитов. Странно в прошлом году 8,000 за месяц у меня выходило, а сейчас за 4 часа накранчить можно. Вродибы хорошо а вродибы завлекаловка получается.
За задание дают 250 очков, считается 10 часов, на процессоре AMD Athlon 64 X2, 5200+
проект участвует в пентатлоне )))))
бамп.
чекпоинти есть?
вопрос века (ну, 2011 года). на скалаксі завісло 32 ВЮхі, которие ждут пока пощітаются следующіе 32 штукі прежде чем репортіться на сервер. Могут опоздатьдо 16го чісла.....................
Project is down
We are moving the project from the University of Münster to the Mulliken Center for Theoretical Chemistry at the University of Bonn. Please check back at the end of January 2013. Our new URL will be http://qmcathome.org
Проект переехал из Мюнстера в Ульм.
Новый адрес проекта: http://qmcathome.org/index.html
Підключився
http://qmcathome.org
Видало завдання на 71-у годину розрахунку.
Посмотрел на этот чудный сайт...
А как попасть на :
http://qmcathome.org/server_status.php http://qmcathome.org/top_teams.php?sort_by=total_credit&offset=40
и
http://qmcathome.org/team_members.php?teamid=107&sort_by=total_credit&offset=0 ??
Как-то не по BOINC-овски...
Да, вся статистика из прошлого присутствует: команды, пользователи, хосты!
Так что, действительно, не новый проект, а смена адреса и новый подпроект http://qmcathome.org/apps.php
Мене "викинуло" із команди. В місці, де мала б бути інформація про команду крапка, і кнопка виходу із команди. При спробі вийти видає помилку. Хтось там ще рахує?
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