ML-MACE enabled LAMMPS install #337
Replies: 6 comments
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Hi, apologies, but we don't have tons of experience outside our home cluster. Nor am I sure exactly which ranges of Here is a build script I used recently, and I will paste the CMake output below. Please do let us know how it goes and we will help if we can.
CMake output:
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Hi @wcwitt, Thanks a lot for sharing your build script and CMake output. I was able to compile MACE enabled LAMMPs without any issues. However at run time I get an error: My original query was regarding MACE enabled LAMMPs for CPUs as I am interested in using certain features of LAMMPs which may not be GPU supported. I tried to install for CPUs using the latest version of libtorch which gives a different error this time (attached screenshot). Could you please confirm if you are able to build for CPUs with below commands:
Thanks a lot for your time and response. Best, using libtorch-shared-with-deps-latest using libtorch-shared-with-deps-1.13.0+cpu |
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Just wanted to post an update on the MACE-LAMMPS installation for CPU. We were able to resolve the issue by overriding a couple of CXX compiler flag settings after CMake. Thank you for looking into this. |
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That's great - would you mind sharing what they were? |
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Of course, here they are: replace " Also, this is on a local cluster and not NERSC. |
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Great, thank you. I will add more details about C++ standard to the CMake instructions. |
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Dear users,
I am running into C++ compiler compatibility issues (example screenshot attached) when installing LAMMPS for CPU with -DPKG_ML-MACE=ON. I am using rh8gcc13.2 c++ compiler and rh8mvapich2-2.3.7-1 MPI libraries with libtorch-shared-with-deps-1.13.0+cpu, torch-2.2.1, torchaudio-2.2.1, and torchvision-0.17.1.
I have tried passing -DCMAKE_CXX_FLAGS=-std=c++14 with cmake, to no luck!
Could you please share the environment settings (possibly the output of cmake..) on which MACE+LAMMPS installs successfully. I would be happy to share any other information and apologies if this is a trivial question. Thank you for your time and response,
Best,
Suman
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