[lammps-users] Building LAMMPS Sep29 2021 version with KOKKOS

Dear LAMMPS developer and community,

I am running into errors when I try to build the most recent version of LAMMPS with KOKKOS for GPU, which I don’t know how to resolve given my limited knowledge regarding code compilation.

To give context of the environment, the version of LAMMPS is Sep-29-2021, the version of Cmake for the HPC I am using is 3.18.4, the version of gcc I load is 9.3.0.

With the standard Cmake approach I am instructed from the manual at section 3.7.4, I exactly followed the commands:

mkdir build-kokkos-cuda

cd build-kokkos-cuda

cmake -C …/cmake/presets/basic.cmake -C …/cmake/presets/kokkos-cuda.cmake …/cmake

then it’s giving me the errors of:

– The CXX compiler identification is unknown

– Detecting CXX compiler ABI info

– Detecting CXX compiler ABI info - failed

– Check for working CXX compiler: /Users/etainwuyiyi2/lammps_2021_09/lib/kokkos/bin/nvcc_wrapper

– Check for working CXX compiler: /Users/etainwuyiyi2/lammps_2021_09/lib/kokkos/bin/nvcc_wrapper - broken

CMake Error at /opt/homebrew/Cellar/cmake/3.21.3/share/cmake/Modules/CMakeTestCXXCompiler.cmake:62 (message):

The C++ compiler


is not able to compile a simple test program.

It fails with the following output:

Change Dir: /Users/etainwuyiyi2/lammps_2021_09/build-kokkos-cuda/CMakeFiles/CMakeTmp

Run Build Command(s):/usr/bin/make -f Makefile cmTC_06889/fast && /Library/Developer/CommandLineTools/usr/bin/make -f CMakeFiles/cmTC_06889.dir/build.make CMakeFiles/cmTC_06889.dir/build

Building CXX object CMakeFiles/cmTC_06889.dir/testCXXCompiler.cxx.o

/Users/etainwuyiyi2/lammps_2021_09/lib/kokkos/bin/nvcc_wrapper -arch arm64 -o CMakeFiles/cmTC_06889.dir/testCXXCompiler.cxx.o -c /Users/etainwuyiyi2/lammps_2021_09/build-kokkos-cuda/CMakeFiles/CMakeTmp/testCXXCompiler.cxx

/Users/etainwuyiyi2/lammps_2021_09/lib/kokkos/bin/nvcc_wrapper: line 562: nvcc: command not found

make[1]: *** [CMakeFiles/cmTC_06889.dir/testCXXCompiler.cxx.o] Error 127

make: *** [cmTC_06889/fast] Error 2

CMake will not be able to correctly generate this project.

Call Stack (most recent call first):

CMakeLists.txt:17 (project)

– Configuring incomplete, errors occurred!

See also “/Users/etainwuyiyi2/lammps_2021_09/build-kokkos-cuda/CMakeFiles/CMakeOutput.log”.

See also “/Users/etainwuyiyi2/lammps_2021_09/build-kokkos-cuda/CMakeFiles/CMakeError.log”.

Don’t know how I can work around with this, really appreciate any suggestions and pointing out where I am doing wrong.

With best regards,


Two suggestions:
1.) first try building a basic LAMMPS version without KOKKOS to confirm that your compilers are working as such.
2.) I don’t see any mention of loading a cuda toolkit module and that it is of the suitable version. So you may want to first try a compilation of a KOKKOS enabled LAMMPS version without CUDA support, to just see if your (CPU) compiler is compatible and then create a new build folder and try building a CUDA enabled LAMMPS binary.

Please note the following error message:

/Users/etainwuyiyi2/lammps_2021_09/lib/kokkos/bin/nvcc_wrapper: line 562: nvcc: command not found