diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index a9477c6af6..c58aae83e4 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -322,7 +322,7 @@ void NEB::run() read initial config atom coords from file flag = 0 only first replica open file and reads it - first replica bcasts each line to all replicas + first replica bcasts lines to all replicas final replica stores coords intermediate replicas interpolate from coords new coord = replica fraction between current and final state @@ -520,7 +520,7 @@ void NEB::open(char *file) } /* ---------------------------------------------------------------------- - query fix NEB for PE of each replica + query fix NEB for info on each replica proc 0 prints current NEB status ------------------------------------------------------------------------- */ diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 48ddab69c6..ea1a7cdc00 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -796,6 +796,17 @@ void Neighbor::init() } } + // sync on/off settings across all procs + + int on_or_off = bond_off; + MPI_Allreduce(&on_or_off,&bond_off,1,MPI_INT,MPI_MAX,world); + on_or_off = angle_off; + MPI_Allreduce(&on_or_off,&angle_off,1,MPI_INT,MPI_MAX,world); + on_or_off = dihedral_off; + MPI_Allreduce(&on_or_off,&dihedral_off,1,MPI_INT,MPI_MAX,world); + on_or_off = improper_off; + MPI_Allreduce(&on_or_off,&improper_off,1,MPI_INT,MPI_MAX,world); + // set ptrs to topology build functions if (bond_off) bond_build = &Neighbor::bond_partial;