NVML Support


I am trying to install Gromacs version 2018.6; OS = Ubuntu Bionic Beaver 18.04; GPU = Quadro P2000 and NVIDIA-SMI 430.26/Driver Version: 430.26/CUDA Version: 10.2.

Compilation command:

The following error is recorded:

CMake Warning:
Manually-specified variables were not used by the project:


Please let me know how I can fix this.

Thank you.

That feature has been removed from current GROMACS, so it is not necessary to specify it anymore.


Hi, when I run GROMACS it says this

“NOTE: GROMACS was configured without NVML support hence it can not exploit application clocks of the detected Quadro P2000 GPU to improve performance. Recompile with the NVML library (compatible with the driver used) or set application clocks manually.”

how do I fix this?


Yes, the “GPU Deployment Kit” is in fact the “Nvidia Management Library”, i.e. libnvidia-ml.so which is installed alongside the driver and should reside in your standard library path.
Like said, this feature has been removed from newer GROMACS so I can’t really say if you’re running an older version which still has this feature but needs some different compiler setting or if this message was just forgotten to be removed. Better ask the GROMACS devs about that.