why I can not compile lam file after using below Instruction
I copy the error information, I need help
How can I defuse this question ?
Problem Description
When compiling LAMMPS (with the ML-METATOMIC package enabled), the linking stage failed and the error message undefined reference to cudaGetDriverEntryPointByVersion was reported. It seems that there is a conflict between the CUDA library in the conda environment and the system’s CUDA library.
cmake -DPKG_ML-METATOMIC=ON \
-DLAMMPS_INSTALL_RPATH=ON \
-DCMAKE_PREFIX_PATH="$CMAKE_PREFIX_PATH" \
../cmake
output
CMake Deprecation Warning at CMakeLists.txt:22 (cmake_policy):
The OLD behavior for policy CMP0109 will be removed from a future version
of CMake.
– Running check for auto-generated files from make-based build system
– Performing Test CMAKE_HAVE_LIBC_PTHREAD
– Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
– Found Threads: TRUE
– Caffe2: Found protobuf with new-style protobuf targets.
– Caffe2: Protobuf version 31.1.0
– Found CUDAToolkit: /usr/include (found version “12.0.140”)
– The CUDA compiler identification is NVIDIA 12.0.140
– Detecting CUDA compiler ABI info
– Detecting CUDA compiler ABI info - done
– Check for working CUDA compiler: /usr/bin/nvcc - skipped
– Detecting CUDA compile features
– Detecting CUDA compile features - done
– PyTorch: CUDA detected: 12.0.140
– PyTorch: CUDA nvcc is: /usr/bin/nvcc
– PyTorch: CUDA toolkit directory:
– PyTorch: Header version is: 12.0
– Found Python: /usr/bin/python3 (found version “3.12.3”) found components: Interpreter
CMake Warning at /home/mnmt/anaconda3/envs/lammps-metatomic/share/cmake/Caffe2/public/cuda.cmake:116 (message):
Failed to compute shorthash for libnvrtc.so
Call Stack (most recent call first):
/home/mnmt/anaconda3/envs/lammps-metatomic/share/cmake/Caffe2/Caffe2Config.cmake:86 (include)
/home/mnmt/anaconda3/envs/lammps-metatomic/share/cmake/Torch/TorchConfig.cmake:68 (find_package)
Modules/Packages/ML-METATOMIC.cmake:12 (find_package)
CMakeLists.txt:594 (include)
– Found metatensor_torch: /home/mnmt/anaconda3/envs/lammps-metatomic/lib/libmetatensor_torch.so (Required is at least version “0.8.0”)
– Caffe2: Found protobuf with new-style protobuf targets.
– Caffe2: Protobuf version 31.1.0
CMake Warning at /home/mnmt/anaconda3/envs/lammps-metatomic/share/cmake/Torch/TorchConfig.cmake:22 (message):
static library kineto_LIBRARY-NOTFOUND not found.
Call Stack (most recent call first):
/home/mnmt/anaconda3/envs/lammps-metatomic/share/cmake/Torch/TorchConfig.cmake:125 (append_torchlib_if_found)
/home/mnmt/anaconda3/envs/lammps-metatomic/lib/cmake/metatomic_torch/metatomic_torch-config.cmake:13 (find_package)
Modules/Packages/ML-METATOMIC.cmake:54 (find_package)
CMakeLists.txt:594 (include)
– Generating style headers…
– Generating package headers…
– Generating lmpinstalledpkgs.h…
– <<< Build configuration >>>
LAMMPS Version: 2025.9.10.99
Operating System: Linux Ubuntu" 24.04
CMake Version: 3.28.3
Build type: RelWithDebInfo
Install path: /home/mnmt/.local
Generator: Unix Makefiles using /usr/bin/gmake
– Enabled packages: ML-METATOMIC
– <<< Compilers and Flags: >>>
– C++ Compiler: /usr/bin/c++
Type: GNU
Version: 13.3.0
C++ Standard: 17
C++ Flags: -O2 -g -DNDEBUG
Defines: LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=4;LAMMPS_GZIP;LAMMPS_FFMPEG
– C compiler: /usr/bin/cc
Type: GNU
Version: 13.3.0
C Flags: -O2 -g -DNDEBUG
– <<< Linker flags: >>>
– Executable name: lmp
– Static library flags:
– <<< MPI flags >>>
– MPI_defines: MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H
– MPI includes: /home/mnmt/anaconda3/envs/lammps-metatomic/include
– MPI libraries: /home/mnmt/anaconda3/envs/lammps-metatomic/lib/libmpi.so;
– Configuring done (6.6s)
CMake Warning at CMakeLists.txt:250 (add_executable):
Cannot generate a safe runtime search path for target lmp because files in
some directories may conflict with libraries in implicit directories:runtime library [libgomp.so.1] in /usr/lib/gcc/x86_64-linux-gnu/13 may be hidden by files in:
/home/mnmt/anaconda3/envs/lammps-metatomic/lib
runtime library [libcudart.so.12] in /usr/lib/x86_64-linux-gnu may be hidden by files in:
/home/mnmt/anaconda3/envs/lammps-metatomic/libSome of these libraries may not be found correctly.
– Generating done (0.1s)
– Build files have been written to: /home/mnmt/software/lammps/lammps-metatomic/build
error position
when I run “cmake --build . --parallel 4“, finally output
mnmt@HP-Workstation:~/software/lammps/lammps-metatomic/build$ [ 98%] Built target lammps[ 98%] Building CXX object CMakeFiles/lmp.dir/home/mnmt/software/lammps/lammps-metatomic/src/main.cpp.o[100%] Linking CXX executable lmp/usr/bin/ld: /home/mnmt/anaconda3/envs/lammps-metatomic/lib/libc10_cuda.so: undefined reference to `[email protected]'collect2: error: ld returned 1 exit statusgmake[2]: *** [CMakeFiles/lmp.dir/build.make:188：lmp] 错误 1gmake[1]: *** [CMakeFiles/Makefile2:205：CMakeFiles/lmp.dir/all] 错误 2gmake: *** [Makefile:136：all] 错误 2
other information
run “ls -la /home/mnmt/anaconda3/envs/lammps-metatomic/lib/libcudart*”
(lammps-metatomic) mnmt@HP-Workstation:~/software/lammps/lammps-metatomic/build$ ls -la /home/mnmt/anaconda3/envs/lammps-metatomic/lib/libcudart*
lrwxrwxrwx 1 mnmt mnmt 48 1月 26 15:52 /home/mnmt/anaconda3/envs/lammps-metatomic/lib/libcudart.so.12 -> ../targets/x86_64-linux/lib/libcudart.so.12.9.79
lrwxrwxrwx 1 mnmt mnmt 48 1月 26 15:52 /home/mnmt/anaconda3/envs/lammps-metatomic/lib/libcudart.so.12.9.79 -> ../targets/x86_64-linux/lib/libcudart.so.12.9.79
