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minor fixes

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This commit is contained in:
alphataubio
2024-07-18 03:53:44 -04:00
parent 992987eb6a
commit 23f37e6f63
4 changed files with 9 additions and 35 deletions
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3
src/KOKKOS/angle_spica_kokkos.cpp
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@ -417,9 +417,6 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
k_theta0.template modify<LMPHostType>();
k_repscale.template modify<LMPHostType>();
k_setflag.template modify<LMPHostType>();
Kokkos::printf("*** AngleSPICAKokkos<DeviceType>::coeff\n");
}
/* ----------------------------------------------------------------------

2
src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
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@ -13,7 +13,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mitch Murphy (alphataubio)
Contributing author: Mitch Murphy (alphataubio@gmail.com)
Based on serial kspace lj-fsw sections (force-switched) provided by
Robert Meissner and Lucio Colombi Ciacchi of Bremen University, Germany,

27
src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
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@ -65,8 +65,6 @@ 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);
}
}
@ -311,26 +309,10 @@ 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);
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
k_params = Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
params = k_params.template view<DeviceType>();
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
template<class DeviceType>
void PairLJSPICACoulLongKokkos<DeviceType>::settings(int narg, char **arg)
{
if (narg > 2) error->all(FLERR,"Illegal pair_style command");
PairLJSPICACoulLong::settings(1,arg);
}
/* ----------------------------------------------------------------------
init tables
------------------------------------------------------------------------- */
@ -447,9 +429,6 @@ 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")) {
@ -484,16 +463,14 @@ 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).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];
k_params.h_view(j,i) = k_params.h_view(i,j);
if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
m_cut_lj[j][i] = m_cut_lj[i][j] = cut_lj[i][j];
m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsq[i][j];
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsq;
}

12
src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
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@ -48,11 +48,11 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
void init_style() override;
double init_one(int, int) override;
struct params_lj_coul {
struct params_lj_spica_coul {
KOKKOS_INLINE_FUNCTION
params_lj_coul() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
params_lj_spica_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*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
params_lj_spica_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;
};
@ -76,9 +76,9 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype,
const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types
Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
params_lj_spica_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];