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openmm installation failed
#37315 02/01/19 06:00 AM
Joined: Dec 2018
Posts: 8
J
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J
Joined: Dec 2018
Posts: 8
Dear all,

I need some help here. I am trying to install c42a2 with "./install.com gnu openmm". However, it always failed. Please see attached gnu.log file.

The machine is a debian 9. I have openmm installed via anaconda, and cuda 8 installed via apt package nvidia-cuda-toolkit.

Is it the problem of my cuda? I did not see it was installed to a specific directory (please see attached result from dpkg -L nvidia-cuda-toolkit). As a result I don't know how to set $CUDATK. I tried several times (/usr, /usr/lib/nvidia-cuda-toolkit/), and all failed with same attached output log.

Can someone give me a hint it is the problem of cuda or something else?

Thank you very much.

James

Attached Files
gnu.zip (47.05 KB, 84 downloads)
cuda.txt (1.61 KB, 99 downloads)
Re: openmm installation failed
jamesmao #37317 02/01/19 09:11 PM
Joined: Sep 2003
Posts: 8,500
rmv Online Content
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Posts: 8,500
OpenMM has dependencies on specific CUDA versions; the latest OpenMM binary requires CUDA 9.2.

See OpenMM installation

Note that c42a2 is a developer's only version that's a couple years old, so there may be other issues.


Rick Venable
computational chemist


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