[CP2K-user] [CP2K:20007] Re: Problem Compiling CP2K

[RKV]

I recently installed cp2k with cuda on linux. I think the following 
generally applies to any platform.
1. CUDA_PATH environment variable must be set after installing cuda and 
before compiling cp2k. This is root directory of cuda installation; eg. 
/usr/local/cuda-12.3
2. The arch file that should be used is local_cuda, not local. 
ARCH=local_cuda VERSION=psmp
3. If elpa is going to be installed,  libtool-bin should be installed 
before compiling. Elpa will be installed by default unless otherwise 
specified.
On Monday, February 26, 2024 at 8:14:59 AM UTC Alex wrote:

> I am trying to install CP2K with CUDA (12.3) on my windows 11 machine.
> I followed the instructions on https://www.cp2k.org/howto:
> compile_on_windows for a parallel CP2K binary including building the 
> toolchain 
>      ./install_cp2k_toolchain.sh --install-all --with-gcc=system 
> --with-mpich=system --with-sirius=no
> After that I did as explained at https://www.cp2k.org/howto:
> compile_with_cuda (adding the 3 lines to the ARCH file)
> When I did this ld could not locate lcudar, lcublas, lcufft, and lnvrtc.
>  I then added:
> sudo ln -s /usr/local/cuda/lib64/libcudart.so /usr/lib/libcudart.so
> and similarly for the other 3 libraries. That took care of that problem 
> but then I received a long list of issues that I do not understand, see 
> attached log file.
>
> Could you please help me proceed further. I am new at installing those big 
> codes and understanding and fixing these problems are very new to me
> Thank you
>

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