How can I employ gpu in NAMD simulation?

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Norman Geist

Are you sure that you use a GPU enabled built of NAMD? Which version is it?

Jinhui Feng

The command should be like namd2 +idlepoll +p10 +devices 0 . "devices 0", is the GPU.

What's the output of nvidia-smi? What NAMD version do you have?

Abhishek Tyagi

please add +devices 0,1,2 (according to GPU) in the command line

It is not necessary to have +devices. I'm quite confident he doesn't have a CUDA enabled NAMD built.

Norman Geist in that case he need to try nvidia-smi as you suggested previously.

$ nvidia-smi

## this command will give the number of active gpu on your system for example NVIDIA driver, version and reflects the information about all available GPUs.