[CP2K-user] [CP2K:19973] Problem Compiling CP2K

[Krack Matthias]

Hi

To my knowledge, a CP2K installation on Windows with CUDA support has not yet been tested on the developer site. CUDA support on Windows PCs, especially for consumer graphics cards, will most likely not result in performance gains. This is something to consider before spending too much time on it.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Alex <alexmignolet at gmail.com>
Date: Monday, 26 February 2024 at 09:15
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19969] Problem Compiling CP2K
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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