Compilation Issues of LAMMPS and MACE on CentOS 7 with GPU

[shiswang]

(lmp-gpu) bash-4.2$ cmake -D CMAKE_BUILD_TYPE=Release -D CMAKE_INSTALL_PREFIX=$(pwd) -D CMAKE_CXX_STANDARD=17 -D CMAKE_CXX_STANDARD_REQUIRED=ON -D BUILD_MPI=ON -D BUILD_SHARED_LIBS=ON -D PKG_KOKKOS=ON -D Kokkos_ENABLE_CUDA=ON -
D CMAKE_CXX_COMPILER=$(pwd)/../lib/kokkos/bin/nvcc_wrapper -D Kokkos_ARCH_AMDAVX=ON -D Kokkos_ARCH_AMPERE80=ON -D CMAKE_PREFIX_PATH=$(pwd)/../../libtorch-gpu -D PKG_ML_MACE=ON ../cmake
-- The CXX compiler identification is GNU 9.4.0
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /public/home/xxxxx/software/lammps_gpu/lammps/build/../lib/kokkos/bin/nvcc_wrapper - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Found Git: /usr/bin/git (found version "1.8.3.1")
-- Appending /public/home/xxxxx/software/gcc-9.4.0/lib64:/public/home/xxxxx/software/gcc-9.4.0/lib:/public/home/xxxxx/software/gcc-9.4.0/lib64:/public/home/xxxxx/software/gcc-9.4.0/lib:/public/home/xxxxx/software/gcc-9.4.0/lib:/public/home/xxxxx/software/gcc-9.4.0/lib64 to CMAKE_LIBRARY_PATH: /public/home/xxxxx/software/gcc-9.4.0/lib64:/public/home/xxxxx/software/gcc-9.4.0/lib:/public/home/xxxxx/software/gcc-9.4.0/lib64:/public/home/xxxxx/software/gcc-9.4.0/lib:/public/home/xxxxx/software/gcc-9.4.0/lib:/public/home/xxxxx/software/gcc-9.4.0/lib64
-- Running check for auto-generated files from make-based build system
-- Found MPI_CXX: /public/spack-opt/cascadelake/linux-centos7-cascadelake/gcc-9.4.0/intel-oneapi-mpi-2021.9.0-uq6e5lojtljfwykoezvmlhmgz3vfyykb/mpi/2021.9.0/lib/libmpicxx.so (found version "3.1")
-- Found MPI: TRUE (found version "3.1")
-- Looking for C++ include omp.h
-- Looking for C++ include omp.h - found
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5") found components: CXX
-- Found JPEG: /public/home/xxxxx/miniconda3/envs/lmp-gpu/lib/libjpeg.so (found version "80")
-- Found PNG: /public/home/xxxxx/miniconda3/envs/lmp-gpu/lib/libpng.so (found version "1.6.43")
-- Found ZLIB: /public/home/xxxxx/miniconda3/envs/lmp-gpu/lib/libz.so (found version "1.2.13")
-- Found GZIP: /usr/bin/gzip
-- Found FFMPEG: /public/home/xxxxx/miniconda3/envs/lmp-gpu/bin/ffmpeg
-- Looking for C++ include cmath
-- Looking for C++ include cmath - found
-- Setting default Kokkos CXX standard to 17
-- Kokkos version: 4.5.1
-- The project name is: Kokkos
-- Using internal gtest for testing
-- Compiler Version: 11.8.89
-- SERIAL backend is being turned on to ensure there is at least one Host space. To change this, you must enable another host execution space and configure with -DKokkos_ENABLE_SERIAL=OFF or change CMakeCache.txt
-- Using -std=c++17 for C++17 standard as feature
-- Built-in Execution Spaces:
-- Device Parallel: Kokkos::Cuda
-- Host Parallel: NoTypeDefined
-- Host Serial: SERIAL

-- Architectures:
-- AMDAVX
-- AMPERE80
-- Found CUDAToolkit: /public/spack-opt/cascadelake/linux-centos7-broadwell/gcc-9.4.0/cuda-11.8.0-5has3duaauqi4lzj3la25f6vpfk7bdvo/include (found version "11.8.89")
-- Looking for C++ include pthread.h
-- Looking for C++ include pthread.h - found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Found TPLLIBDL: /public/home/bkzhang_qghgxy/miniconda3/envs/lmp-gpu/x86_64-conda-linux-gnu/sysroot/usr/include
-- Using internal desul_atomics copy
-- Experimental mdspan support is enabled
-- Looking for C++ include experimental/mdspan
-- Looking for C++ include experimental/mdspan - not found
-- Looking for C++ include mdspan
-- Looking for C++ include mdspan - not found
-- Using internal mdspan directory /public/home/xxxxx/software/lammps_gpu/lammps/lib/kokkos/tpls/mdspan/include
-- Kokkos Backends: SERIAL;CUDA
-- Generating style headers...
-- Generating package headers...
-- Generating lmpinstalledpkgs.h...
-- Found Python: /public/home/xxxxx/miniconda3/envs/lmp-gpu/bin/python3.9 (found version "3.9.18") found components: Interpreter
-- Found Python3: /public/home/xxxxx/miniconda3/envs/lmp-gpu/bin/python3.9 (found version "3.9.18") found components: Interpreter
-- The following tools and libraries have been found and configured:

• MPI
• OpenMP
• JPEG
• PNG
• ZLIB
• Threads
• CUDAToolkit
• TPLLIBDL
• Python
• Python3
  -- <<< Build configuration >>>
  LAMMPS Version: 20250204
  Operating System: Linux CentOS 7
  CMake Version: 3.22.0
  Build type: Release
  Install path: /public/home/xxxxx/software/lammps_gpu/lammps/build
  Generator: Unix Makefiles using /usr/bin/gmake
  -- Enabled packages: KOKKOS
  -- <<< Compilers and Flags: >>>
  -- C++ Compiler: /public/home/xxxxx/software/lammps_gpu/lammps/build/../lib/kokkos/bin/nvcc_wrapper
  Type: GNU
  Version: 9.4.0
  C++ Standard: 17
  C++ Flags: -fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /public/home/bkzhang_qgh
  gxy/miniconda3/envs/lmp-gpu/include -O3 -DNDEBUG
  Defines: LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=4;LAMMPS_JPEG;LAMMPS_PNG;LAMMPS_GZIP;LAMMPS_FFMPEG;$<BUILD_INTERFACE:LMP_KOKKOS>
  Options: -Xcudafe;--diag_suppress=unrecognized_pragma,--diag_suppress=128
  -- <<< Linker flags: >>>
  -- Executable name: lmp
  -- Executable linker flags: -Wl,-O2 -Wl,--sort-common -Wl,--as-needed -Wl,-z,relro -Wl,-z,now -Wl,--disable-new-dtags -Wl,--gc-sections -Wl,--allow-shlib-undefined -Wl,-rpath,/public/home/xxxxx/miniconda3/envs/lmp-gpu/
  lib -Wl,-rpath-link,/public/home/xxxxx/miniconda3/envs/lmp-gpu/lib -L/public/home/xxxxx/miniconda3/envs/lmp-gpu/lib
  -- Shared library flags: -Wl,-O2 -Wl,--sort-common -Wl,--as-needed -Wl,-z,relro -Wl,-z,now -Wl,--disable-new-dtags -Wl,--gc-sections -Wl,--allow-shlib-undefined -Wl,-rpath,/public/home/xxxxx/miniconda3/envs/lmp-gpu/
  lib -Wl,-rpath-link,/public/home/xxxxx/miniconda3/envs/lmp-gpu/lib -L/public/home/xxxxx/miniconda3/envs/lmp-gpu/lib
  -- <<< MPI flags >>>
  -- MPI_defines: MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H
  -- MPI includes: /public/spack-opt/cascadelake/linux-centos7-cascadelake/gcc-9.4.0/intel-oneapi-mpi-2021.9.0-uq6e5lojtljfwykoezvmlhmgz3vfyykb/mpi/2021.9.0/include
  -- MPI libraries: /public/spack-opt/cascadelake/linux-centos7-cascadelake/gcc-9.4.0/intel-oneapi-mpi-2021.9.0-uq6e5lojtljfwykoezvmlhmgz3vfyykb/mpi/2021.9.0/lib/libmpicxx.so;/public/spack-opt/cascadelake/linux-centos7-cascade
  lake/gcc-9.4.0/intel-oneapi-mpi-2021.9.0-uq6e5lojtljfwykoezvmlhmgz3vfyykb/mpi/2021.9.0/lib/release/libmpi.so;/public/home/xxxxx/miniconda3/envs/lmp-gpu/x86_64-conda-linux-gnu/sysroot/usr/lib/librt.so;/public/home/xxxxx/miniconda3/envs/lmp-gpu/x86_64-conda-linux-gnu/sysroot/usr/lib/libpthread.so;/public/home/xxxxx/miniconda3/envs/lmp-gpu/x86_64-conda-linux-gnu/sysroot/usr/lib/libdl.so;
  -- Kokkos Devices: CUDA;CUDA_LAMBDA;SERIAL
  -- Kokkos Architecture: AMDAVX;AMPERE80
  -- Configuring done
  -- Generating done
  -- Build files have been written to: /public/home/xxxxx/software/lammps_gpu/lammps/build
  I set CMAKE_PREFIX_PATH=$(pwd)/../../libtorch-gpu and -D PKG_ML_MACE=ON in CMake, but I do not see any references to Torch or ML_MACE in the output. I would greatly appreciate any assistance you could provide.