GPUgrid New Student and QMML Project

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#1 GPUgrid New Student and QMML Project

Post by Newshound »


Hello everyone and happy new year!

My name is Dominik and I am a masters student from Germany. I studied biochemistry in the city of Bayreuth, but I always focused my work more towards biophysics and bioinformatics. I'm in the group since October, where we have since then started to initiate a quantum chemical machine learning project.
We soon came to the conclusion that we need a quantum chemical database in order to drive research forward in this field.

This is where we need your help!

Some of you have already seen that I released a small amount of 50.000 WUs yesterday evening and there is even more. The WUs contain a certain amount of small molecules for which quantum chemical simulations will be performed. Depending on the size of the molecule the simulation (and the WU) will take longer. We did initial benchmarks to estimate how to design the WUs, but everything turned out a bit different with the very long WUs I prepared for Toni which you were fighting with over the last month. Thanks to everyone who was helping and sticking through this! I will try to adjust the WUs as best as I can, but for now the current DOMINIK WUs that are already on the server are fixed.
Regarding the windows based QM tasks I cannot give a clear answer about this yet, but it's definitely one of our goals.

It is a long term goal of ours to keep running the quantum chemistry tasks on GPUGRID and I try my best to ensure that there are always tasks available.

So thanks again to everyone who is participating and helping out. I really appreciate it very much.

Have a great start into 2018!


SOURCE http://www.gpugrid.net/forum_thread.php?id=4684
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