diff --git a/lib/qmmm/pwqmmm.c b/lib/qmmm/pwqmmm.c index 99b2aed513..a00000f655 100644 --- a/lib/qmmm/pwqmmm.c +++ b/lib/qmmm/pwqmmm.c @@ -26,6 +26,8 @@ #error "Unsupported QE coupling API. Want API version 1." #endif +// we need to pass an MPI communicator to the LAMMPS library interface +#define LAMMPS_LIB_MPI #include "library.h" static const char delim[] = " \t\n\r"; @@ -67,8 +69,8 @@ int main(int argc, char **argv) #if 1 // AK: temporary hack if ( qmmmcfg.nmm != 2 ) { if (me == 0) { - fprintf( stderr, "\n Error in the number of processors for MM code" - "\n for the time being only two processor are allowed\n"); + fprintf( stderr, "\n Error in the number of processors for the MM code.\n" + " Currently only requesting 2 MM processors is allowed.\n"); } MPI_Finalize(); return -1;