[CP2K-user] [CP2K:19960] CP2K-2024-1 compialtion with libtorch

[Guilherme da Silva]

Hi folks,

Hope everything is fine at your site.

I am trying to perform the compilation on an ubuntu 22.04.

I compiled the code many times, there is only one library i didnt manage to 
make it work and it was libtorch.

I tried a few different way:

1. following the instructions using the static download - here we have a 
problem. the static download doesnt have the cuda.h headers since it is 
prebuilt for cpu-only use. Because of that compilation fails in:

/src/torch_c_api.cpp:10:10: fatal error: 
'torch/csrc/api/include/torch/cuda.h' file not found

2. Then i tried to modified the version of the prebuilt with one 
gpu-compatible. It also fails with the same error.

Thus, i was thinking there might me some linking problems or headers 
addresses.

So i tried 3. compile libtorch from scratch. Although i managed to do the 
compilation, i couldnt find a way to correct point for all the headers.

The only way i manage to advance in the compilation was to manually edit 
each header it complains about not finding another header. Well... given 
the amount of header i need to edit i gave up?

Since i have no experience with libtorch whatsoever, i am probably doing 
something wrong.

Could someone please give me some directions on how to compile cp2k-2024-1 
with libtorch?

Thank you in advance!


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