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PYSCFbeta: Quantum chemistry calculations on GPU

Tag: boinc:gpugrid
Published 2024-01-12 14:03:21

Hello GPUGRID!

We are deploying a new app "PYSCFbeta: Quantum chemistry calculations on GPU". It is currently in testing/beta stage. It is only on Linux at the moment.

The app performs quantum chemistry calculations. At the moment we are using it specifically for Density Functional Theory calculations: http://en.wikipedia.org/wiki/Density_functional_theory

These types of calculations allow us to accurately compute specific properties of small molecules.

The current test work units have a runtime of the order 1hr (very much dependent on the GPU speed and size of molecule). Each work unit currently contains 1 molecule with ~10 configurations.

The app will not work on GPUs with compute capability less than 6.0. It should not be sending them to these cards but I think at the moment this functionality is not working properly.

The work-units require a lot of GPU memory. It works best if the work-unit is the only thing running on the GPU. If other programs are using significant GPU memory the work-unit might fail.

Looking forward to hearing feedback from you.

Steve

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