Getting both OpenCL and CUDA working with OpenMM 6.1

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Ondrej Marsalek
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Joined: Sat Feb 21, 2009 5:27 am

Re: Getting both OpenCL and CUDA working with OpenMM 6.1

Post by Ondrej Marsalek » Thu Oct 23, 2014 6:12 pm

Ah, I see. It could be that it is not packaged well and there is a mismatch between headers and library.

OPENCL_INCLUDE_DIR=/usr/include

If these are the correct files, then, I can see that /usr/include/CL/cl.h and company are provided by the package opencl-headers, rather than anything from nvidia, so I guess that makes it more likely.

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Ondrej Marsalek
Posts: 8
Joined: Sat Feb 21, 2009 5:27 am

Re: Getting both OpenCL and CUDA working with OpenMM 6.1

Post by Ondrej Marsalek » Thu Oct 23, 2014 6:17 pm

In any case, for practical purposes, I can just disable everything OpenCL and worry about it later or never. I just thought that it might indicate a possible problem, but now it more likely looks like a problem with my system.

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