Error in using lammps kokkos package for reax/c on gpu

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1

Your command line invocation of Kokkos looks fine. What MPI are you using? Are you using the same MPI version to run as you used to compile with?

Stan

2

Thanks for the reply. I am using MPICH Version: 3.2 which is installed in /opt/mpich directory. I used this as the default “MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1” in the makefile, Makefile.kokkos_cuda_mpich. Do I need to specify the variables, MPI_INC, MPI_PATH and MPI_LIB and compile LAMMPS again ?