minor fixes

src/KOKKOS/angle_spica_kokkos.cpp

@@ -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");
-
 }
 
 /* ----------------------------------------------------------------------

src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp

@@ -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,

src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp

@@ -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);
+  k_params = Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",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>();
 }
 
-/* ----------------------------------------------------------------------
-   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;
   }

src/KOKKOS/pair_lj_spica_coul_long_kokkos.h

@@ -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;
+  Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType> k_params;
-  typename Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  typename Kokkos::DualView<params_lj_spica_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
+  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];