Issue compiling PLUMED+libtorch on SLURM cluster using EasyBuild

[BMK]

Dear PLUMED users,

I'm aware that this may not be the correct place to ask, but hopefully someone on this forum has some experience with compiling PLUMED using EasyBuild.

I'm trying to compile PLUMED 2.9.0 with libtorch 1.13.1 on a SLURM cluster using EasyBuild. I've succesfully compiled PLUMED several times with EasyBuild before, but I can't get it to work with libtorch.

I've downloaded libtorch in my home directory:

wget https://download.pytorch.org/libtorch/cpu/libtorch-shared-with-deps-1.13.1%2Bcpu.zip
unzip libtorch-shared-with-deps-1.13.1+cpu.zip

And i've adjusted the easyconfig file in a somewhat hacky way to set the correct environment variables.

The output of the configure command yields (lines 1977-1978 of the log file):

checking libtorch without extra libs... no
checking libtorch with  -ltorch_cpu -lc10... yes

However, during the the compilation I get the following error (lines 3462-3465 of the log file):

PytorchModel.cpp:28:10: fatal error: torch/torch.h: No such file or directory
   28 | #include <torch/torch.h>
      |          ^~~~~~~~~~~~~~~
compilation terminated.

Can someone point me in the right direction?

PS I included the following files:

1. The adjusted easyconfig file
   
2. The failed compilation output

[alx.th...@gmail.com]

Hi, our local tech support at Leipzig University managed to compile it. While I do not know any details, I suggest you may contact them and ask for details.

Before they managed to do it, I compiled and used everything as a singularity container, so it is also a way. I attached the recipy.

Hope it helps!

Best,

Alex

[BMK]

Thanks for the reply, however, I just managed to install PLUMED+libtorch via Easybuild.

It seems to work fine, but I haven't tested everything.

If I won't find any problems after testing I'll upload the required files.

Op woensdag 26 juni 2024 om 15:11:53 UTC+2 schreef alx.th...@gmail.com:

[BMK]

Here are the easyconfig files as promised:

Op woensdag 26 juni 2024 om 15:46:04 UTC+2 schreef BMK: