$ git clone https://github.com/lammps/lammps ~/lammps_2022-3-03/ (done on 3/03) $ mkdir build-kokkos-cuda-simple $ cd build-kokkos-cuda-simple $ cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake loading initial cache file ../cmake/presets/basic.cmake loading initial cache file ../cmake/presets/kokkos-cuda.cmake -- The CXX compiler identification is GNU 10.3.0 -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /home/jewett/lammps_2022-3-03/lib/kokkos/bin/nvcc_wrapper - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found Git: /usr/bin/git (found version "2.32.0") -- Running check for auto-generated files from make-based build system -- Found MPI_CXX: /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_cxx.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 JPEG: /usr/lib/x86_64-linux-gnu/libjpeg.so (found version "80") -- Found PNG: /usr/lib/x86_64-linux-gnu/libpng.so (found version "1.6.37") -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.2.11") -- Found GZIP: /usr/bin/gzip -- Found FFMPEG: /usr/bin/ffmpeg -- Found PkgConfig: /usr/bin/pkg-config (found version "0.29.2") -- Checking for module 'fftw3' -- Found fftw3, version 3.3.8 -- Found FFTW3: /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for C++ include cmath -- Looking for C++ include cmath - found -- KOKKOS: Enabling CUDA LAMBDA function support -- Setting default Kokkos CXX standard to 14 -- Setting policy CMP0074 to use _ROOT variables -- The project name is: Kokkos -- Compiler Version: 11.3.109 -- Using -std=c++14 for C++14 standard as feature -- Built-in Execution Spaces: -- Device Parallel: Kokkos::Cuda -- Host Parallel: Kokkos::OpenMP -- Host Serial: SERIAL -- -- Architectures: -- MAXWELL50 -- Found CUDAToolkit: /usr/include (found version "11.3.109") -- 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 TPLCUDA: TRUE -- Found TPLLIBDL: /usr/lib/x86_64-linux-gnu/libdl.a -- Kokkos Devices: OPENMP;CUDA;SERIAL, Kokkos Backends: OPENMP;CUDA;SERIAL -- Generating style headers... -- Generating package headers... -- Generating lmpinstalledpkgs.h... -- Could NOT find ClangFormat (missing: ClangFormat_EXECUTABLE) (Required is at least version "8.0") -- The following tools and libraries have been found and configured: * Git * MPI * OpenMP * JPEG * PNG * ZLIB * PkgConfig * FFTW3 * Threads * CUDAToolkit * TPLCUDA * TPLLIBDL -- <<< Build configuration >>> Operating System: Linux Ubuntu 21.10 Build type: RelWithDebInfo Install path: /home/jewett/.local Generator: Unix Makefiles using /usr/bin/gmake -- Enabled packages: KOKKOS;KSPACE;MANYBODY;MOLECULE;RIGID -- <<< Compilers and Flags: >>> -- C++ Compiler: /home/jewett/lammps_2022-3-03/lib/kokkos/bin/nvcc_wrapper Type: GNU Version: 10.3.0 C++ Flags: -O2 -g -DNDEBUG Defines: LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=4;LAMMPS_JPEG;LAMMPS_PNG;LAMMPS_GZIP;LAMMPS_FFMPEG;FFT_FFTW3;FFT_FFTW_THREADS;$;FFT_CUFFT -- <<< Linker flags: >>> -- Executable name: lmp -- Static library flags: -- <<< MPI flags >>> -- MPI_defines: MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H -- MPI includes: /usr/lib/x86_64-linux-gnu/openmpi/include/openmpi;/usr/lib/x86_64-linux-gnu/openmpi/include -- MPI libraries: /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_cxx.so;/usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so; -- Kokkos Arch: -- <<< FFT settings >>> -- Primary FFT lib: FFTW3 -- Using double precision FFTs -- Using threaded FFTs -- Kokkos FFT: cuFFT -- Configuring done -- Generating done -- Build files have been written to: /home/jewett/lammps_2022-3-03/build-kokkos-cuda-simple