I’ve been able to run multiple bench models by building with:
cmake -C …/cmake/presets/kokkos-cuda.cmake …/cmake/presets/most.cmake -DKokkos_ARCH_AMPERE86=ON -DKokkos_ENABLE_CUDA=ON -DKokkos_ARCH_GPU=yes -D PKG_REAXFF=yes -D PKG_MOLECULE=yes …/cmake
as suggested in the user guide 3.6.2. but the second preset is ignored using either most or basic . Adding a necessary PKG does work, but adding the preset would be very useful
Reversing the order of the presets does compile , but fails at the second link indicating nvcc in lammps/bin/kokkos cannot be found
The guide suggests sequential addition of presets, but building with:
cmake -C …/cmake/presets/kokkos-cuda.cmake -DKokkos_ARCH_AMPERE86=ON -DKokkos_ENABLE_CUDA=ON -DKokkos_ARCH_GPU=yes -D PKG_REAXFF=yes -D PKG_MOLECULE=yes …/cmake
and then
cmake -C …/cmake/presets/most.cmake …/cmake
does build but does not compile
(many lines of )
…
c++: error: unrecognized command-line option ‘-Xcudafe’
c++: error: unrecognized command-line option ‘-Xcudafe’
c++: error: unrecognized command-line option ‘–diag_suppress=unrecognized_pragma’
make[2]: *** [CMakeFiles/colvars.dir/build.make:132: CMakeFiles/colvars.dir/home/pb/Desktop/lammps-28Mar2023/lib/colvars/colvarbias_abf.cpp.o] Error 1
make[2]: *** Waiting for unfinished jobs…
c++: error: unrecognized command-line option ‘–diag_suppress=unrecognized_pragma’
Note. he individual presets with the GPU options both work and run bench models. i.e. the binaries are then gpu alone or gpu with kokkos ( plus individually added packages ) and this is an acceptable situation. I plan on compiling only what is necessary in research mode. But it would certainly be useful to add the presets together in any manner to be able to run through the bench and example models without re-compiling.
Since it appears to be a formatting issue in the cmake statements, I ask what is the proper sequence of preset addition ? Is it possible to create my own presets ?
thanks
pb