Leiden Classical, Решаем задачу класической динамики Налаштування

[nikelong]

Проект "Leiden Classical"

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• Официальный сайт
• Официальная статистика по команде "Ukraine"
• Статистика на Free-DC
• Статистика на Free-DC по команде "Ukraine"
• Статус серверов проекта

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ТОП-20 участников:

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Дата основания команды - 03.04.2006 Капитан - Kid_a
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Для присоединения к команде Украины:
1. Загрузите BOINC менеджер (Если его у Вас еще нет!)
2. Перейдите в "расширенный вид"
3. Выберите сервис ---> добавить проект
4. Введите адрес проекта http://boinc.gorlaeus.net
5. Введите свои регистрационные данные.
6. Найдите нашу команду. Она называется Ukraine и адрес ее статистики вы могли видеть выше.
7. Если есть доступные для загрузки задания Вы их получите и начнете расчеты.
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Полезная информация:
Для идентификации пользователя в BOINC могут служить 2 вещи:
1) пара e-mail/пароль
2) межпроектный идентификационный ID (Cross-project ID) - 32значное шестнадцатиричное число.

Если Вы пожелаете подключится ещё и к другому BOINC-проекту, то помните: чтобы не плодить новых аккаунтов при подключении к новому проекту или команде, нужно обязательно везде регистрироваться с одним и тем же e-mail/паролем либо CPID. если при регистрации в проекте указать другие e-mail или пароль, BOINC создаст новый аккаунт с тем же именем!
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Описание:
Проект представляет собой платформу для студентов и ученых, на которой можно решать задачи класической динамики. Подробнее и на английском тут.


Форумы:
https://distributed.ru/forum/?a=topic&topic=762
http://boinc.polarseti.ru/forum/viewtopic.php?t=506



Ссылки с оффсайта:

Links on Basic Classical Dynamics

• Basic Classical Dynamics Theory
• Introduction to Solar System Dynamics
• Introduction to Celestial Dynamics
• Introduction to Molecular Dynamics
• Another introduction to Molecular Dynamics

Links on Forcefields between Atoms and Molecules

• The Lennard-Jones potential
• Basic molecular force-fields
• Another link on basic molecular force-fields
• Reference on well-known Molecular Force-fields
• Reference on well-known Water Potentials

Downloads on Leiden Classical Dynamics

• Application Source Code
• Application Documentation
• Example input files
• Standalone application binaries
• An f2c library to port f77 code
• Classical-Builder
• Finished projects

График ППД команды за последние 60 дней:

(Show/Hide)

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Статус сервера выдачи заданий:




Це повідомлення відредагував nikelong: Feb 13 2009, 19:37

[Rilian]

апдейт новостей за год

8 december 2011
Today Mark Wijzenbroek handed in his report on the phonon project. Read all about it here. Furthermore, two undergraduate students are currently trying to model hydrogen dissociation on a copper slab including the lattice dynamics on BOINC through this project and on BigGrid resources using LGI. More on that soon.

In this thread the development of a new model for the reactive scattering of molecular hydrogen from metal surfaces in which phonon effects are taken into account is presented.

When studying the reactive scattering of hydrogen from metal surfaces, most theory is based on using models in which the atoms of the metal surface do not move. The surface atoms are placed at their ideal lattice positions during these simulations. Despite previsously made arguments concerning the mass-mismatch between the hydrogen atoms and the metal surface atoms, say copper, the lack of a temperature dependance in the reactive scattering of hydrogen on coper in experimental data and the renowned normal-energy scaling law observed for the reactive scattering of hydrogen on copper, recent advanced and state-of-the-art six-dimensional quantum dynamics simulations show discrepancies when compared to the available experimental data. Experimentally accessible parameters like the rotational quadrupole allignment, the rotational in-elastic diffraction probabilities and the reaction probabilities calculated using these advanced dynamical methods on highly accurately calculated potential energy surfaces based on density functional theory still do not reproduce the observed qualitative behaviour in experiments well. It is currently unclear what causes the miss-match and it is often attibuted to two assumptions in the models; 1) neglect of phonon effects and 2) the neglect of electron-hole pair excitations.

Currently on this Leiden Classical BOINC project, the first steps are being undertaken to include surface atom motion effects into our models. To this end a new application is being developed based on previous work. The hydrogen on copper application already running on this project is being altered by a MSc student Mark Wijzenbroek. He will adapt the existing code to allow for simulations of the reactive scattering of hydrogen on a static copper surface but with the surface atoms being displaced from their ideal lattice positions. The surface atoms will be displaced according to the observed average displacement as a function of the temperature of the metal. Currently this change in the model does not allow for energy excange during the scattering event of hydrogen, but it does introduce extra corrugation and anisotropy into the dynamics. It is believed that this extra corrugation and anisotropy has a large effect on the calculated experimentally accesible parameters discussed above.

To this end the existing model potential describing the interactions of hydrogen with a copper surface is being modified and test calculations on the system with the surface atoms displaced are to be compared to simulations in which the atoms have not been displaced. If large differences are found, the static but corrugated surface (the 'wrinkled surface') effects are important and should be included in more sophisticated models and methods. To this end a large number of classical trajectory calculations are needed and BOINC will help us with that!

More news and information on this project will be made available in this thread.

22 oktober 2011
It turns out that some of the WUs cannot download the input files (they were missing); these files have been created now.

22 oktober 2011
Due to a disk failure on one of the servers, the database and the replicated copy of it got corrupted. A restore was done from a known working backup of yesterday. Some WUs which were send out in the mean time might have been lost due to this. Currently the project runs on just one of the servers, later this week the second server will be put to action again. Sorry about that!

17 june 2011
Last week two students finished their LO1 project on Leiden Classical. More information regarding their project can be found here. Furthemore, more progress was made on the phonon project. See the latest info here.

28 april 2011
As of this week the ClassicalBuilder has been updated. Now students can also submit Classical calculations directly through LGI (Leiden Grid Infrastructure) to this project, to local clusters, the national supercomputer and BigGrid resources from within the builder. Also more news on the phonon project can be found here. Furthermore, as of this month two new students started their LO1 project; they will be using Leiden Classical and BOINC to run their project pretty soon.