--- trunk/OOPSE/libmdtools/EAM_FF.cpp 2003/09/25 19:27:15 787 +++ trunk/OOPSE/libmdtools/EAM_FF.cpp 2003/11/10 21:50:36 859 @@ -1,6 +1,6 @@ -#include -#include -#include +#include +#include +#include #include using namespace std; @@ -30,10 +30,10 @@ namespace EAM_NS{ double mass; double lattice_constant; double eam_drho; // The distance between each of the points indexed by rho. + double eam_rcut; // The cutoff radius for eam. double eam_dr; // The distance between each of the rho points. int eam_nrho; // Number of points indexed by rho int eam_nr; // The number of points based on r (Both Phi(r) and Rho(r)). - double eam_rcut; // The cutoff radius for eam. int eam_ident; // Atomic number int ident; int last; // 0 -> default @@ -179,7 +179,7 @@ EAM_FF::EAM_FF(){ // Init the atomStruct mpi type atomStruct atomProto; // mpiPrototype - int atomBC[3] = {15,4,6}; // block counts + int atomBC[3] = {15,5,5}; // block counts MPI_Aint atomDspls[3]; // displacements MPI_Datatype atomMbrTypes[3]; // member mpi types @@ -272,7 +272,7 @@ void EAM_FF::calcRcut( void ){ MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); #endif //is_mpi - entry_plug->setRcut(eamRcut); + entry_plug->setDefaultRcut(eamRcut); }