diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index 039f4eba0c..d833914e4e 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -65,8 +65,8 @@ PairLJSPICACoulLongKokkos::~PairLJSPICACoulLongKokkos() memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_cutsq,cutsq); - memoryKK->destroy_kokkos(k_cut_lj,cut_lj); - memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); + //memoryKK->destroy_kokkos(k_cut_lj,cut_lj); + //memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); } } @@ -311,9 +311,9 @@ void PairLJSPICACoulLongKokkos::allocate() memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1); - d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + //d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1); + //d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); + //d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); params = k_params.template view(); @@ -447,6 +447,9 @@ void PairLJSPICACoulLongKokkos::init_style() { PairLJSPICACoulLong::init_style(); + //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { @@ -481,8 +484,8 @@ double PairLJSPICACoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).lj3 = lj3[i][j]; k_params.h_view(i,j).lj4 = lj4[i][j]; k_params.h_view(i,j).offset = offset[i][j]; - k_params.h_view(i,j).cutsq = cutone*cutone; - k_params.h_view(i,j).cut_lj = cut_lj[i][j]; + //k_params.h_view(i,j).cutsq = cutone*cutone; + //k_params.h_view(i,j).cut_lj = cut_lj[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j]; k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(i,j).lj_type = lj_type[i][j]; diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h index 73ebf82b23..02c5d58599 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h @@ -49,12 +49,12 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { void init_style() override; double init_one(int, int) override; - struct params_lj_coul{ + struct params_lj_coul { KOKKOS_INLINE_FUNCTION - params_lj_coul() {cutsq=0;cut_coulsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; + params_lj_coul() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; KOKKOS_INLINE_FUNCTION - params_lj_coul(int /*i*/) {cutsq=0;cut_coulsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; - F_FLOAT cutsq,cut_coulsq,cut_lj,cut_ljsq,lj1,lj2,lj3,lj4,offset; + params_lj_coul(int /*i*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; + F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset; int lj_type; }; @@ -102,8 +102,10 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { int newton_pair; - typename AT::tdual_ffloat_2d k_cutsq, k_cut_lj, k_cut_ljsq; - typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq, d_cut_coulsq; + typename AT::tdual_ffloat_2d k_cutsq; + typename AT::t_ffloat_2d d_cutsq; + typename AT::t_ffloat_2d d_cut_ljsq; + typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable,