UT theoretical chemistry code forum

Hello eOn

I was wondering if it was possible to get more feedback as to what is happening with the project/boinc work. For example we had no work for several hours over the weekend but not a whisper. We have had one new update in the last six weeks. I would have thought as the project is in quite a volatile stage there would be lots of news.

I hope i don't sound like i am complaining as i want to suggest, not complain. I don't know how other e0n crunchers feel about it (comments welcome!)

I understand the desire for more news and I can post more often, but it won't be very interesting. When we run out of work units it is normally because I have found some bug and stop making workunits until the bug has been fixed. The bug sometimes is with the client software and sometimes it is with our server side software. If there are longer outages or more serious problems I try to let people know.

What are the goals for this new project for the upcoming new year?

At this point, we are just getting the project stable. The central algorithms has clients searching for reaction mechanisms and their rates for a chemical system which are collected by the server. The server then propagates the dynamics.

One goal is to continue to tweak the system so that it runs smoothly and is also more useful for other researchers in the field. Ongoing code cleanup and documentation are necessary.

A second effect is to implement other algorithms for modeling dynamics which are more computationally expensive but also relax some of the approximations in our standard algorithm. This will allow us to better assess the accuracy and cost of related algorithms.

A second major goal is to work on a wider range of systems which are applicable to the science of energy conversion. This will involve doing quantum chemistry based calculations in work units. The codes for these calculations are typically in fortran using system-optimized math libraries. A challenge here will be the diversity of architectures of client machines, and building for windows.

When we get this working, it will greatly increase the range of systems that we can look at. Instead of the metals that we are looking at now, we can investigate surface chemistry and catalysis on metal surfaces and nanoparticles. Also Li diffusion in potential battery materials.

So in the new year there will be a push on the software, the algorithms, and the range of applications that we will investigate.

Thank you, Xie Xie, Dhanyawad, Kamsaminda, Danke, Gracias, Khap khun etc. etc.