diff --git a/lib/scafacos/README b/lib/scafacos/README new file mode 100644 index 0000000000..bdf167aef1 --- /dev/null +++ b/lib/scafacos/README @@ -0,0 +1,7 @@ +RENE - there needs to be a README like the one +for lib/voronoi/README, explaining how +to grab the correct version of Scafacos. + +And how to build, either via traditional make +and the Install.py script, or via CMake + diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp index 10721b33c8..fef4b4948f 100644 --- a/src/USER-SCAFACOS/scafacos.cpp +++ b/src/USER-SCAFACOS/scafacos.cpp @@ -77,6 +77,8 @@ void Scafacos::init() { // error checks + if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); + if (domain->dimension == 2) error->all(FLERR,"Cannot use ScaFaCoS with 2d simulation"); @@ -86,6 +88,9 @@ void Scafacos::init() if (atom->natoms > INT_MAX && sizeof(fcs_int) != 8) error->all(FLERR,"Scafacos atom count exceeds 2B"); + if (atom->molecular > 0) + error->all(FLERR,"Cannot use Scafacos with molecular charged systems yet"); + // one-time initialization of ScaFaCoS scale = 1.0;