Commit fe0bf706 authored by stamoor's avatar stamoor
Browse files

Small bug fix for Kokkos charmm pair styles 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13498 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent afd2f6bd

src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp

+3 −0
Original line number Diff line number Diff line
@@ -495,10 +495,13 @@ double PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::init_one(int i, int j) 
  }



  k_cutsq.h_view(i,j) = cutone*cutone;

  k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j);

  k_cutsq.template modify<LMPHostType>();

  k_cut_ljsq.h_view(i,j) = cut_ljsqm;

  k_cut_ljsq.h_view(j,i) = k_cut_ljsq.h_view(i,j);

  k_cut_ljsq.template modify<LMPHostType>();

  k_cut_coulsq.h_view(i,j) = cut_coulsqm;

  k_cut_coulsq.h_view(j,i) = k_cut_coulsq.h_view(i,j);

  k_cut_coulsq.template modify<LMPHostType>();

  k_params.template modify<LMPHostType>();

src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp

+3 −0
Original line number Diff line number Diff line
@@ -497,10 +497,13 @@ double PairLJCharmmCoulCharmmKokkos<DeviceType>::init_one(int i, int j) 
  }



  k_cutsq.h_view(i,j) = cutone*cutone;

  k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j);

  k_cutsq.template modify<LMPHostType>();

  k_cut_ljsq.h_view(i,j) = cut_ljsqm;

  k_cut_ljsq.h_view(j,i) = k_cut_ljsq.h_view(i,j);

  k_cut_ljsq.template modify<LMPHostType>();

  k_cut_coulsq.h_view(i,j) = cut_coulsqm;

  k_cut_coulsq.h_view(j,i) = k_cut_coulsq.h_view(i,j);

  k_cut_coulsq.template modify<LMPHostType>();

  k_params.template modify<LMPHostType>();

src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp

+3 −0
Original line number Diff line number Diff line
@@ -516,10 +516,13 @@ double PairLJCharmmCoulLongKokkos<DeviceType>::init_one(int i, int j) 
  }



  k_cutsq.h_view(i,j) = cutone*cutone;

  k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j);

  k_cutsq.template modify<LMPHostType>();

  k_cut_ljsq.h_view(i,j) = cut_ljsqm;

  k_cut_ljsq.h_view(j,i) = k_cut_ljsq.h_view(i,j);

  k_cut_ljsq.template modify<LMPHostType>();

  k_cut_coulsq.h_view(i,j) = cut_coulsqm;

  k_cut_coulsq.h_view(j,i) = k_cut_coulsq.h_view(i,j);

  k_cut_coulsq.template modify<LMPHostType>();

  k_params.template modify<LMPHostType>();

CRA Git | Maintained and supported by SUSTech CRA and CCSE