[gmx-users] Short how-to for installing GROMACS with CUDA ...
stephane.teletchea at univ-nantes.fr
Wed Dec 16 18:40:28 CET 2015
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
In short, I have put the executive commands there:
As some messages on the list are about this "problem", I thought it
helpful to all.
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