diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp index 8779796a5431dc9fc41df52492e8bfa172bb4f75..b9390aea4704e8031ef0d712b85e196c69a9d889 100644 --- a/src/USER-SCAFACOS/scafacos.cpp +++ b/src/USER-SCAFACOS/scafacos.cpp @@ -38,16 +38,12 @@ using namespace LAMMPS_NS; Scafacos::Scafacos(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) { - if (narg > 2) error->all(FLERR,"Illegal scafacos command"); + if (narg != 2) error->all(FLERR,"Illegal scafacos command"); int n = strlen(arg[0]) + 1; method = new char[n]; strcpy(method,arg[0]); - // to allow 'kspace scafacos <method>' with default values - if (narg == 2) - tolerance = force->numeric(FLERR,arg[1]); - else - tolerance = 0.001; + tolerance = force->numeric(FLERR,arg[1]); // optional ScaFaCoS library setting defaults // choose the correct default tolerance type for chosen method @@ -247,9 +243,9 @@ void Scafacos::setup_handle() old_periodicity[2] = domain->zperiodic; // setup box origin (lower left front corner of the system) - old_origin[0] = domain->boundary[0][0]; - old_origin[1] = domain->boundary[1][0]; - old_origin[2] = domain->boundary[2][0]; + old_origin[0] = domain->boxlo[0]; + old_origin[1] = domain->boxlo[1]; + old_origin[2] = domain->boxlo[2]; // setup box vectors (base vectors of the system box) old_box_x[0] = domain->prd[0];