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Development version of plumed 2
https://www.plumed.org
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PYTORCH_MODEL with CUDA 11.2 #1154

Open alexberlaga opened 2 weeks ago

alexberlaga commented 2 weeks ago

Dear Plumed Team,

I am using PLUMED 2.10b with CUDA 11.2 and I am attempting to enable libtorch to use the Pytorch module. I have tried with multiple versions of libtorch but it seems like one of two things is happening:

(1) I use Cxx11 ABI, and then ./configure cannot enable libtorch (2) I use pre-Cxx11 ABI, and then the "make" step does not work. I figure this is due to some issue with my cluster being incompatible with pre-Cxx11 ABI, rather than a PLUMED thing.

My question is -- would there be any version of libtorch that is compatible both with all 3 of PLUMED 2.10b, Cxx11 ABI and CUDA 11.2? Thanks!

luigibonati commented 2 weeks ago

Hi Alex, can you attach the configure log files in the two cases? Furthermore, which LibTorch versions did you try? In principle, there should not be compatibility issues besides cluster compatibility. Note that LibTorch>2.1 requires C++17 support, but that is already enforced if you are using PLUMED>2.10

Luigi

alexberlaga commented 1 week ago

Hi, thanks for your help! I'll share log files here:

./configure --enable-libtorch --enable-modules=pytorch config.log

./configure --enable-libtorch --enable-modules=pytorch CXXFLAGS="-D_GLIBCXX_USE_CXX11_ABI=0" config2.log