diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index a51737589f..61aeaaa5c3 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -525,10 +525,13 @@ void PairREAX::coeff(int narg, char **arg) // read args that map atom types to elements in potential file // map[i] = which element the Ith atom type is, -1 if NULL + // NOTE: for now throw an error if NULL is used to disallow use with hybrid + // qEq atrix solver needs to be modified to exclude atoms for (int i = 3; i < narg; i++) { if (strcmp(arg[i],"NULL") == 0) { map[i-2] = -1; + error->all("Cannot currently use pair reax with pair hybrid"); continue; } map[i-2] = force->inumeric(arg[i]); diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index 23b831b6f4..4a328a7b18 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -223,12 +223,15 @@ void PairReaxC::coeff( int nargs, char **args ) // read args that map atom types to elements in potential file // map[i] = which element the Ith atom type is, -1 if NULL + // NOTE: for now throw an error if NULL is used to disallow use with hybrid + // REAX/C lib will have to be modified to allow this int itmp; int nreax_types = system->reax_param.num_atom_types; for (int i = 3; i < nargs; i++) { if (strcmp(args[i],"NULL") == 0) { map[i-2] = -1; + error->all("Cannot currently use pair reax/c with pair hybrid"); continue; }