Dear POEM@HOME members, We are glad to announce that we now have a GPU version of our latest force field ready for deployment on our BOINC test server. This new client has been made possible by Vladimir Tankovich, a community member who approached us to help improve the efficiency of our OpenCL client. We gratefully accepted that help and set him the task to port our latest force field to OpenCL code. And he has done a great job. The performance of the new OpenCL client on our small GPU cluster is impressive, to say the least. For numbers, the AMD Radeon R290X in that cluster is 13 times faster than a full AMD Opteron 6380 CPU. This latest force field provides a much more accurate description of the atomic interactions within proteins and also between the protein and the solvent surrounding it. In addition, new algorithms have made it also much more computationally efficient. Last but not least, we have some new Monte Carlo algorithms that efficiently run on hundreds of threads ready for deployment, like Multiple-Try-Metropolis Monte Carlo. With these new tools at hand, we are going to shift the focus of this project a little from the question “Into which structures do proteins fold?” to the question “How do proteins fold into these structures?” The scientific reason is that proteins must not only fold into their native structure to fulfill their function, but they must do so in a reasonable amount of time. In addition, the native structure must be stable enough, but also allow for enough flexibility to allow the protein to fulfill its function. These are some of the aspects we are going to investigate with our new tools. Finally, here are some technical details. The new force field is optimized for AMD’s GCN architecture, but runs also fairly well on NVIDIA Maxwell hardware. Older OpenCL 1.1 hardware from NVIDIA and AMD is also supported, but less efficient. Although owners of those older cards are also welcome to join the test, they may consider using them for other BOINC projects, which can use them more efficiently. Finally, other GPU vendors, e.g. Intel, are not supported. Since we have only a very limited amount of different hardware available for testing, we are deploying this new GPU client on our test servers first. We hope to get as many results from different cards as possible to check if there are any problems left that slipped through internal testing. So please help us by running one of the jobs on the test server. To do so, use the “Add project” wizard of your BOINC client and paste the Project URL “http://int-boinctest.int.kit.edu/poem/” into the corresponding text field, as our test server is not listed as an official BOINC project. We appreciate every help for testing, but please keep the following in mind: - Test server results will not be used for scientific publications. - Credits will not be listed in the BOINC cross-project statistics. - Test server applications may crash your system, so be sure to save any valuable data beforehand. Best practice is to return a few tasks, and immediately detach from the POEM@TEST project. Kind regards, your POEM@HOME Team

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