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merging charmmfsw properly into spica (1st try)

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This commit is contained in:
alphataubio
2024-07-07 11:04:11 -04:00
parent bac8885739
commit 2cb3cb3323
2 changed files with 18 additions and 13 deletions
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17
src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
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@ -65,8 +65,8 @@ PairLJSPICACoulLongKokkos<DeviceType>::~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<DeviceType>::allocate()
memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
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<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
params = k_params.template view<DeviceType>();
@ -447,6 +447,9 @@ void PairLJSPICACoulLongKokkos<DeviceType>::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<DeviceType>::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];

14
src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
View File

@ -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,