diff --git a/src/compute_etotal_atom.cpp b/src/compute_etotal_atom.cpp index ddf92f9c28..e287cdd6f9 100644 --- a/src/compute_etotal_atom.cpp +++ b/src/compute_etotal_atom.cpp @@ -66,6 +66,9 @@ void ComputeEtotalAtom::init() if (icompute < 0) error->all("Could not find compute etotal/atom pre-compute ID"); compute_epair = modify->compute[icompute]; + + if (groupbit != compute_epair->groupbit && comm->me == 0) + error->warning("Group for compute etotal and its epair are not the same"); } /* ---------------------------------------------------------------------- */ diff --git a/src/style.h b/src/style.h index 785d68e560..0f26631cf8 100644 --- a/src/style.h +++ b/src/style.h @@ -78,6 +78,7 @@ CommandStyle(write_restart,WriteRestart) #ifdef ComputeInclude #include "compute_centro_atom.h" #include "compute_coord_atom.h" +#include "compute_ebond_atom.h" #include "compute_epair_atom.h" #include "compute_etotal_atom.h" #include "compute_ke_atom.h" @@ -97,6 +98,7 @@ CommandStyle(write_restart,WriteRestart) #ifdef ComputeClass ComputeStyle(centro/atom,ComputeCentroAtom) ComputeStyle(coord/atom,ComputeCoordAtom) +ComputeStyle(ebond/atom,ComputeEbondAtom) ComputeStyle(epair/atom,ComputeEpairAtom) ComputeStyle(etotal/atom,ComputeEtotalAtom) ComputeStyle(ke/atom,ComputeKEAtom)