Re: [AMBER] Error in Installing Amber 20 on GPU

From: Suchetana Gupta <>
Date: Fri, 3 Jul 2020 10:21:54 +0530

Thanks for the response. As per your suggestion, we edited the run cmake
file at DCUDA_TOOLKIT_DIR ta cuda-10.0. The installation was okay. But the
make test.cuda.serial gave error. Attaching it in the txt file. Also,
attached is the output for nvcc --output.
Now in our machine, on typing nvidia-smi, we are getting the error: failed
to initialize nvml: driver library version mismatch

On typing pmemd.cuda in terminal, it could recognise, so assuming that
installation is there. But some error again with the cuda.
Please guide us.
Suchetana Gupta
IACS, Kolkata

On Thu, Jul 2, 2020 at 10:41 PM David A Case <> wrote:

> On Thu, Jul 02, 2020, Suchetana Gupta wrote:
> >Version of /usr/local/cuda is cuda 9.0.176
> >Both Cuda-9.0 cuda-10.0 are in this path: /usr/local
> >We set CUDA_HOME by giving the command
> >export CUDA_HOME=/usr/local/cuda-10.0
> Try adding this to your cmake run:
> -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-10.0
> Also, check your $PATH to see which version of nvcc is chosen. More
> details are here:
> ....dac
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Received on Thu Jul 02 2020 - 22:00:03 PDT
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