[gmx-users] Short how-to for installing GROMACS with CUDA ...

Téletchéa Stéphane stephane.teletchea at univ-nantes.fr
Wed Dec 16 18:40:28 CET 2015

Dear all,

I have struggled recently in getting gromacs-aware of cuda capabilities.
After searching for a "while" (one afternoon), I removed the ubuntu-provided
drivers and packages (which worked in the past) and installed everything
"from scratch". It seems this is both coming from NVIDIA requiring the
"GPU deployment kit" in addition to the cuda toolkit, and from GROMACS
only warning about the missing NVML (but not failing while asking for 
GPU compilation).

In short, I have put the executive commands there:

As some messages on the list are about this "problem", I thought it 
would be
helpful to all.



Assistant Professor, UFIP, UMR 6286 CNRS, Team Protein Design In Silico
UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France
Tél : +33 251 125 636 / Fax : +33 251 125 632
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