Re: [AMBER] CUDART lib not found during install

From: Charlotta Lebedenko <clebedenko.fordham.edu>
Date: Thu, 3 Mar 2022 15:30:50 -0500

Hello,

Thank you for the advice. We tried these steps and we are still getting the
same error. We are doing this on Windows 10, not Windows 11. So maybe there
is a problem there.
We set -DCUDA_TOOLKIT_ROOT_DIR and CUDA_HOME to cuda home directory. We
probably need help from someone who understands Cmake.

Here is the error again:

-- Amber source found, building AmberTools and Amber
-- Could NOT find CUDA (missing: CUDA_CUDART_LIBRARY) (found version "11.4")
CMake Error at cmake/CudaConfig.cmake:15 (message):
  You turned on CUDA, but it was not found. Please set the
  CUDA_TOOLKIT_ROOT_DIR option to your CUDA install directory.
Call Stack (most recent call first):
  CMakeLists.txt:120 (include)

We also set:
 -DCUDA_CUDART_LIBRARY=/usr/local/cuda-11.4/targets/x86_64-linux/lib/libcudart.so.11.4.43

Our cmake command is:
 cmake $AMBER_PREFIX/amber20_src \
    -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
    -DCOMPILER=GNU -DBUILD_QUICK=TRUE \
    -DMPI=FALSE -DCUDA=TRUE -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.4
-DCUDA_CUDART_LIBRARY=/usr/local/cuda-11.4/targets/x86_64-linux/lib/libcudart.so.11.4.43
-DINSTALL_TESTS=TRUE \
    -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
    2>&1 | tee cmake.log

Thank you,
Charlotta Lebedenko



On Thu, Mar 3, 2022 at 9:32 AM Daniel Roe <daniel.r.roe.gmail.com> wrote:

> Hi,
>
> I've been able to install Amber on Windows11/WSL2 with CUDA with no issue.
> The only different is that I installed CUDA manually (
>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__developer.nvidia.com_cuda-2D11-2D4-2D4-2Ddownload-2Darchive-3Ftarget-5Fos-3DLinux-26target-5Farch-3Dx86-5F64-26Distribution-3DWSL-2DUbuntu-26target-5Fversion-3D2.0-26target-5Ftype-3Drunfile-5Flocal&d=DwIGaQ&c=aqMfXOEvEJQh2iQMCb7Wy8l0sPnURkcqADc2guUW8IM&r=jOIeI-lTF_2GutlqJUB8jwla6pUZ7k5EeNYDA2RM36A&m=LxDU4uEY3ByKgpRHV5eDbVEPCIZYsLumYeEsQtFAup467V5dapkwob69zo1tel2k&s=iswwSnDzYx_pohoZpVrttYR7-lmM39JF1-6fEZHyMwc&e=
> )
> into a subdirectory of my home directory and set the environment variables
> CUDA_HOME, PATH, and LD_LIBRARY_PATH, e.g.
>
> export CUDA_HOME=<path_to_cuda>
> export LD_LIBRARY_PATH=<path_to_cuda>/lib64:$LD_LIBRARY_PATH
> export PATH=<path_to_cuda>/bin:$PATH
>
> With those set all I had to do is pass -DCUDA=TRUE to cmake and it was
> picked up just fine.
>
> -Dan
>
> On Wed, Mar 2, 2022 at 4:28 PM Charlotta Lebedenko <clebedenko.fordham.edu
> >
> wrote:
>
> > Hello,
> >
> > I am still struggling with this same issue during installation. I was
> > hoping someone who has installed Amber with CUDA support on Windows
> before
> > using WSL2 could offer some advice?
> >
> > Thank you,
> > Charlotta Lebedenko
> >
> > >
> > > On Feb 28, 2022, at 13:04, Charlotta Lebedenko <clebedenko.fordham.edu
> >
> > wrote:
> > >
> > > 
> > > Dear Amber support,
> > >
> > > We are trying to install Amber20 and Ambertools21 with CUDA support on
> > Windows 10 21H2 using WSL2 with ubuntu. We see this cmake error:
> > > -- Could NOT find CUDA (missing: CUDA_CUDART_LIBRARY) (found version
> > "11.4")
> > > CMake Error at cmake/CudaConfig.cmake:15 (message):
> > > You turned on CUDA, but it was not found. Please set the
> > > CUDA_TOOLKIT_ROOT_DIR option to your CUDA install directory.
> > > Call Stack (most recent call first):
> > > CMakeLists.txt:120 (include)
> > >
> > > nvcc is installed at: /usr/local/cuda-11.4/bin/nvcc
> > > CUDA toolkit is installed into a standard location /usr/local/cuda:
> > > ls -l /usr/local
> > > total 36
> > > drwxrwxr-x 2 root root 4096 Feb 28 11:49 bin
> > > lrwxrwxrwx 1 root root 22 Feb 28 11:49 cuda ->
> /etc/alternatives/cuda
> > > lrwxrwxrwx 1 root root 25 Feb 28 11:49 cuda-11 ->
> > /etc/alternatives/cuda-11
> > > drwxr-xr-x 17 root root 4096 Feb 28 11:49 cuda-11.4
> > >
> > > ls -l /etc/alternatives
> > > lrwxrwxrwx 1 root root 20 Feb 28 11:49 cuda -> /usr/local/cuda-11.4
> > > lrwxrwxrwx 1 root root 20 Feb 28 11:49 cuda-11 -> /usr/local/cuda-11.4
> > >
> > > We set export CUDA_HOME=/usr/local/cuda-11.4
> > >
> > > We added this to run_cmake to point to CUDA toolkit and cudart library:
> > > -DCUDA=TRUE -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.4
> >
> -DCUDA_CUDART_LIBRARY=/usr/local/cuda-11.4/targets/x86_64-linux/lib/libcudart.so
> >
> > >
> > > We still see the error above. What else can we try?
> > >
> > > We installed CUDA driver and toolkit following these instructions:
> > > CUDA on WSL :: CUDA Toolkit Documentation (nvidia.com)
> > >
> > > Thank you,
> > > Charlotta Lebedenko
> > _______________________________________________
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