Commit 10419345 authored by Stan Moore's avatar Stan Moore
Browse files

Fix bug in pair_eam_alloy_kokkos and pair_eam_fs_kokkos

parent 267782d6

src/KOKKOS/pair_eam_alloy_kokkos.cpp

+2 −2
Original line number Diff line number Diff line
@@ -569,13 +569,13 @@ void PairEAMAlloyKokkos<DeviceType>::operator()(TagPairEAMAlloyKernelA<NEIGHFLAG 
                  d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);

      if (NEWTON_PAIR || j < nlocal) {

        const int d_type2rhor_ij = d_type2rhor(itype,jtype);

        rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p +

       a_rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p +

                    d_rhor_spline(d_type2rhor_ij,m,5))*p + d_rhor_spline(d_type2rhor_ij,m,6);

      }

    }



  }

  rho[i] += rhotmp;

  a_rho[i] += rhotmp;

}



/* ---------------------------------------------------------------------- */

src/KOKKOS/pair_eam_fs_kokkos.cpp

+2 −2
Original line number Diff line number Diff line
@@ -569,13 +569,13 @@ void PairEAMFSKokkos<DeviceType>::operator()(TagPairEAMFSKernelA<NEIGHFLAG,NEWTO 
                  d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);

      if (NEWTON_PAIR || j < nlocal) {

        const int d_type2rhor_ij = d_type2rhor(itype,jtype);

        rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p +

       a_rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p +

                    d_rhor_spline(d_type2rhor_ij,m,5))*p + d_rhor_spline(d_type2rhor_ij,m,6);

      }

    }



  }

  rho[i] += rhotmp;

  a_rho[i] += rhotmp;

}



/* ---------------------------------------------------------------------- */

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