Commit dbc308f3 authored by Stan Moore's avatar Stan Moore
Browse files

Add warning

parent 4ec99edc

src/KOKKOS/kokkos.cpp

+6 −0
Original line number Diff line number Diff line
@@ -119,6 +119,12 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) 
  Kokkos::Cuda::initialize(select_device);

#else

  LMPHostType::initialize(num_threads,numa);



#ifndef KOKKOS_HAVE_SERIAL

  if (num_threads == 1)

    error->warning(FLERR,"Using Kokkos Serial backend (i.e. Makefile.kokkos_mpi_only) performs better with 1 thread");

#endif



#endif



  // default settings for package kokkos command

src/KOKKOS/pair_kokkos.h

+46 −1
Original line number Diff line number Diff line
@@ -61,7 +61,7 @@ struct AtomicF<HALFTHREAD> { 
};



// Determine memory traits for force array

// Do atomic trait when running HALFTHREAD neighbor list style

// Do atomic trait when running HALFTHREAD neighbor list style with CUDA

template<int NEIGHFLAG, class DeviceType>

struct AtomicDup {

  enum {value = Kokkos::Experimental::ScatterNonAtomic};
@@ -74,6 +74,51 @@ struct AtomicDup<HALFTHREAD,Kokkos::Cuda> { 
};

#endif



#ifdef LMP_KOKKOS_USE_ATOMICS



#ifdef KOKKOS_ENABLE_OPENMP

template<>

struct AtomicDup<HALFTHREAD,Kokkos::OpenMP> {

  enum {value = Kokkos::Experimental::ScatterAtomic};

};

#endif



#ifdef KOKKOS_ENABLE_THREADS

template<>

struct AtomicDup<HALFTHREAD,Kokkos::Threads> {

  enum {value = Kokkos::Experimental::ScatterAtomic};

};

#endif



#endif





// Determine duplication traits for force array

// Use duplication when running threaded and not using atomics

template<class DeviceType>

struct DupF {

  enum {value = Kokkos::Experimental::ScatterNonDuplicated};

};



#ifndef LMP_KOKKOS_USE_ATOMICS



#ifdef KOKKOS_ENABLE_OPENMP

template<>

struct DupF<Kokkos::OpenMP> {

  enum {value = Kokkos::Experimental::ScatterDuplicated};

};

#endif



#ifdef KOKKOS_ENABLE_THREADS

template<>

struct DupF<Kokkos::Threads> {

  enum {value = Kokkos::Experimental::ScatterDuplicated};

};

#endif



#endif





//Specialisation for Neighborlist types Half, HalfThread, Full

template <class PairStyle, int NEIGHFLAG, bool STACKPARAMS, class Specialisation = void>

struct PairComputeFunctor  {

src/KOKKOS/pair_reaxc_kokkos.cpp

+22 −17
Original line number Diff line number Diff line
@@ -73,6 +73,14 @@ PairReaxCKokkos<DeviceType>::PairReaxCKokkos(LAMMPS *lmp) : PairReaxC(lmp) 


  k_error_flag = DAT::tdual_int_scalar("pair:error_flag");

  k_nbuf_local = DAT::tdual_int_scalar("pair:nbuf_local");



  static double t1 = 0.0;

  static double t2 = 0.0;

  static double t3 = 0.0;

  static double t4 = 0.0;

  static double t5 = 0.0;

  static double t6 = 0.0;

  static double t7 = 0.0;

}



/* ---------------------------------------------------------------------- */
@@ -674,6 +682,8 @@ void PairReaxCKokkos<DeviceType>::LR_vdW_Coulomb( int i, int j, double r_ij, LR_ 
template<class DeviceType>

void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

{

  Kokkos::Timer timer;



  copymode = 1;



  bocnt = hbcnt = 0;
@@ -809,6 +819,7 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
    // zero

    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxZero>(0,nmax),*this);





    if (neighflag == HALF)

      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALF> >(0,ignum),*this);

    else if (neighflag == HALFTHREAD)
@@ -2309,13 +2320,7 @@ KOKKOS_INLINE_FUNCTION 
void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT_REAX& ev) const {



  //Kokkos::View<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_CdDelta = d_CdDelta;

  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbo = d_Cdbo;

  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi = d_Cdbopi;

  Kokkos::View<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_Cdbopi2 = d_Cdbopi2;

  auto a_CdDelta = dup_CdDelta.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

  //auto a_Cdbo = dup_Cdbo.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

  //auto a_Cdbopi = dup_Cdbopi.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

  //auto a_Cdbopi2 = dup_Cdbopi2.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();



  const int i = d_ilist[ii];

  const int itype = type(i);
@@ -2714,10 +2719,10 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV 


      // Forces



      a_Cdbo(i,j_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));

      a_Cdbo(j,i_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));

      a_Cdbo(i,k_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));

      a_Cdbo(k,i_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));

      d_Cdbo(i,j_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));

      d_Cdbo(j,i_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));

      d_Cdbo(i,k_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));

      d_Cdbo(k,i_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));



      CdDelta_i += ((CEval3 + CEval7) + CEpen1 + CEcoa3);

      CdDelta_j += CEcoa4;
@@ -2732,7 +2737,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeAngular<NEIGHFLAG,EV 
        temp = temp_bo_jt * temp_bo_jt * temp_bo_jt;

        pBOjt7 = temp * temp * temp_bo_jt;



        a_Cdbo(i,l_index) += (CEval6 * pBOjt7);

        d_Cdbo(i,l_index) += (CEval6 * pBOjt7);

        d_Cdbopi(i,l_index) += CEval5;

        d_Cdbopi2(i,l_index) += CEval5;

      }
@@ -3085,9 +3090,9 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV 
        CdDelta_i += CEtors3;

        CdDelta_j += CEtors3;



        a_Cdbo(i,k_index) += CEtors4 + CEconj1;

        a_Cdbo(i,j_index) += CEtors5 + CEconj2;

        a_Cdbo(j,l_index) += CEtors6 + CEconj3; // trouble

        d_Cdbo(i,k_index) += CEtors4 + CEconj1;

        d_Cdbo(i,j_index) += CEtors5 + CEconj2;

        d_Cdbo(j,l_index) += CEtors6 + CEconj3; // trouble



        // dcos_theta_ijk

        const F_FLOAT coeff74 = CEtors7 + CEconj4;
@@ -3340,9 +3345,9 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxUpdateBond<NEIGHFLAG>, cons 
      }



      if (flag) {

        a_Cdbo(j,k_index) += Cdbo_i;

        a_Cdbopi(j,k_index) += Cdbopi_i;

        a_Cdbopi2(j,k_index) += Cdbopi2_i;

        d_Cdbo(j,k_index) += Cdbo_i;

        d_Cdbopi(j,k_index) += Cdbopi_i;

        d_Cdbopi2(j,k_index) += Cdbopi2_i;

      }

    }

  }

src/KOKKOS/pair_reaxc_kokkos.h

+9 −9
Original line number Diff line number Diff line
@@ -412,15 +412,15 @@ class PairReaxCKokkos : public PairReaxC { 
  typename AT::t_ffloat_2d_dl d_C1dbopi2, d_C2dbopi2, d_C3dbopi2, d_C4dbopi2;

  typename AT::t_ffloat_2d_dl d_Cdbo, d_Cdbopi, d_Cdbopi2, d_dDeltap_self;



  Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType> dup_total_bo;

  Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType> dup_CdDelta;

  Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType> dup_eatom;

  Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType> dup_f;

  Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType> dup_vatom;

  Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType> dup_dDeltap_self;

  Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType> dup_Cdbo;

  Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType> dup_Cdbopi;

  Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType> dup_Cdbopi2;

  Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_total_bo;

  Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_float_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_CdDelta;

  Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_eatom;

  Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_f;

  Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_vatom;

  Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_dDeltap_self;

  Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_Cdbo;

  Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_Cdbopi;

  Kokkos::Experimental::ScatterView<F_FLOAT**, typename DAT::t_ffloat_2d_dl::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> dup_Cdbopi2;



  typedef Kokkos::DualView<F_FLOAT**[7],typename DeviceType::array_layout,DeviceType> tdual_ffloat_2d_n7;

  typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;

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