XANSONS for COD
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XaNSoNS is published in SoftwareX
The article about XaNSoNS, the software this project is based on, has been published in the peer-reviewed scientific journal SoftwareX. The article is open-access and can be found here.

The paper was submitted to the journal about a month before this project was launched, so I was able to add only a brief mention of the BOINC project during the revision process.
7 Feb 2017, 19:27:29 UTC · Comment


The number of project team members has doubled!
Nikolay Khrapov agreed to join the project in 2017 as a developer of the diffraction pattern database. He will also help with the system administration. Nikolay is known to the BOINC community primarily as the system administrator for the SAT@Home project. Now things will get easier!

Happy New Year!
31 Dec 2016, 14:49:01 UTC · Comment


Alpha-testing is over! The project is stopped for long-term maintenance.
The work generator is stopped. BOINC server will wait for all WUs that are in-progress. The site and the forum will continue to work during the maintenance. However, the registration of new users will be suspended. The TODO list can be found here.

The alpha-testing was successful! Here are some results and conclusions.


  • About 5.6% (~20,500 structures) of COD entries are processed. The collected data will be used to determine the optimal set of crystallite sizes and the optimal resolution of the simulated diffraction patterns for the final database.
  • A few critical bugs (see e.g., 1, 2 and 3) in the app are fixed thanks to volunteers who participated in debugging on this site and on http://boinc.ru. All apps are sufficiently stable now. A fraction of fails is about 1% (see, e.g., these statistics for November 27th).
  • The site functionality was improved thanks to the advices given by volunteers.
  • The optimal parameters of the virtual server are determined: 2 cores of Intel Xeon E5-2666, 4 GB RAM, 500 GB SSD storage with read/wright throughput of 1500 IOPS, network load: 60 MB/s.
  • The processing power donated by volunteers to this project was much higher than expected. This allows to extend the initial range of crystallite sizes to larger sizes (up to 30 nm).
  • Although the MultiSize feature has slightly improved the scheduling, it is still far from optimal. It is clear now that CPU and GPU apps should receive WUs of different size due to large difference in performance. It is also clear that single-threaded CPU app is required to process small WUs. So, the distribution of WUs for different crystallite sizes between the apps should be like this:

    CPU, single-threaded: < 10 nm
    CPU, multi-threaded: 10 – 20 nm
    GPU: > 20 nm

I will post the progress of work from time to time. However, please do not expect much until the spring of 2017.

I am very grateful to all volunteers participating in the alpha-testing! I apologize for poor server performance, awful job scheduling, app crashes and bugs leading to a waste of computational resources. Thank you for your patience and understanding! 29 Nov 2016, 17:00:36 UTC · Comment


Problems with the storage IOPS
The Amazon EBS storage expended all its IOPS credits and the performance dropped down from ~300 IOPS to 90 IOPS. The number of WUs is limited again. Sorry for that.

The 1TB EBS volume with constant performance of 3000 IOPS will be attached to the server starting from the beta stage. However there is no point to attach it now because alpha stage will be over in 2 days.
27 Nov 2016, 14:51:39 UTC · Comment


Server upgrade and the last stage of alpha-testing
Server will be upgraded to Amazon c4.large instance this Saturday. The upgrade should be easy but who knows what can go wrong.
When the server will be upgraded, the number of new WUs generated per hour will be increased 5-10 times. The final stage of alpha-testing will last for 2-3 days. Then the project will be suspended for long-term maintenance which will take a few months.

During the maintenance:


  • The periodic boundary conditions will be implemented in XaNSoNS to get rid of the divergence of the diffraction pattern at low scattering angles.
  • The native BOINC apps will be created (the current apps use the BOINC wrapper).
  • The data calculated so far will be analyzed for possible errors and inconsistencies.
  • The infrastructure of the database of the diffraction patterns will be created.


Update: Server upgrade was successful. The number of new WUs generated per hour is increased tenfold. However, the parameters of size_regulator are to be optimized... 24 Nov 2016, 20:38:45 UTC · Comment


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