Commit a1f4551a authored by Stan Moore's avatar Stan Moore
Browse files

Adding missing sync/modified in atom_vec_dpd_kokkos

parent f3c59196

src/KOKKOS/atom_vec_dpd_kokkos.cpp

+83 −18
Original line number Diff line number Diff line
@@ -156,6 +156,10 @@ void AtomVecDPDKokkos::grow_reset() 


void AtomVecDPDKokkos::copy(int i, int j, int delflag)

{

  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

            MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |

            UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);



  h_tag[j] = h_tag[i];

  h_type[j] = h_type[i];

  mask[j] = mask[i];
@@ -176,6 +180,10 @@ void AtomVecDPDKokkos::copy(int i, int j, int delflag) 
  if (atom->nextra_grow)

    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)

      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);



  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

                MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |

                UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);

}



/* ---------------------------------------------------------------------- */
@@ -546,6 +554,8 @@ int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, 
  int i,j,m;

  double dx,dy,dz;



  sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);



  m = 0;

  if (pbc_flag == 0) {

    for (i = 0; i < n; i++) {
@@ -590,6 +600,8 @@ int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, 
  int i,j,m;

  double dx,dy,dz,dvx,dvy,dvz;



  sync(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);



  m = 0;

  if (pbc_flag == 0) {

    for (i = 0; i < n; i++) {
@@ -674,6 +686,8 @@ void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) 
    h_uMech[i] = buf[m++];

    h_uChem[i] = buf[m++];

  }



  modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);

}



/* ---------------------------------------------------------------------- */
@@ -696,6 +710,8 @@ void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) 
    h_uMech[i] = buf[m++];

    h_uChem[i] = buf[m++];

  }



  modified(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK);

}



/* ---------------------------------------------------------------------- */
@@ -805,6 +821,8 @@ int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DA 
{

  X_FLOAT dx,dy,dz;



  sync(space,ALL_MASK);



  if (pbc_flag != 0) {

    if (domain->triclinic == 0) {

      dx = pbc[0]*domain->xprd;
@@ -864,6 +882,8 @@ int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, 
  int i,j,m;

  double dx,dy,dz;



  sync(Host,ALL_MASK);



  m = 0;

  if (pbc_flag == 0) {

    for (i = 0; i < n; i++) {
@@ -923,6 +943,8 @@ int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, 
  int i,j,m;

  double dx,dy,dz,dvx,dvy,dvz;



  sync(Host,ALL_MASK);



  m = 0;

  if (pbc_flag == 0) {

    for (i = 0; i < n; i++) {
@@ -1016,6 +1038,9 @@ int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) 
{

  int i,j,m;



  sync(Host,DPDTHETA_MASK | UCOND_MASK |

            UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);



  m = 0;

  for (i = 0; i < n; i++) {

    j = list[i];
@@ -1035,6 +1060,9 @@ int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) 
{

  int i,j,m;



  sync(Host,DPDTHETA_MASK | UCOND_MASK |

            UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);



  m = 0;

  for (i = 0; i < n; i++) {

    j = list[i];
@@ -1113,7 +1141,7 @@ void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, 
  while (first+n >= nmax) grow(0);

  modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|

                 DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|

                 UCG_MASK|UCGNEW_MASK);

                 UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);

  if(space==Host) {

    struct AtomVecDPDKokkos_UnpackBorder<LMPHostType> f(buf.view<LMPHostType>(),

      h_x,h_tag,h_type,h_mask,
@@ -1141,9 +1169,7 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) 
  last = first + n;

  for (i = first; i < last; i++) {

    if (i == nmax) grow(0);

    modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|

                 DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|

                 UCG_MASK|UCGNEW_MASK);



    h_x(i,0) = buf[m++];

    h_x(i,1) = buf[m++];

    h_x(i,2) = buf[m++];
@@ -1162,6 +1188,10 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) 
    for (int iextra = 0; iextra < atom->nextra_border; iextra++)

      m += modify->fix[atom->extra_border[iextra]]->

        unpack_border(n,first,&buf[m]);



  modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|

                DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|

                UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);

}



/* ---------------------------------------------------------------------- */
@@ -1174,9 +1204,7 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) 
  last = first + n;

  for (i = first; i < last; i++) {

    if (i == nmax) grow(0);

    modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|

                 DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|

                 UCG_MASK|UCGNEW_MASK);



    h_x(i,0) = buf[m++];

    h_x(i,1) = buf[m++];

    h_x(i,2) = buf[m++];
@@ -1198,6 +1226,10 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) 
    for (int iextra = 0; iextra < atom->nextra_border; iextra++)

      m += modify->fix[atom->extra_border[iextra]]->

        unpack_border(n,first,&buf[m]);



  modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|

                DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK|

                UCG_MASK|UCGNEW_MASK|DVECTOR_MASK);

}



/* ---------------------------------------------------------------------- */
@@ -1216,6 +1248,10 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) 
    h_uCG(i) = buf[m++];

    h_uCGnew(i) = buf[m++];

  }



  modified(Host,DPDTHETA_MASK | UCOND_MASK |

                UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);



  return m;

}
@@ -1235,6 +1271,10 @@ int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) 
    h_uCG(i) = buf[m++];

    h_uCGnew(i) = buf[m++];

  }



  modified(Host,DPDTHETA_MASK | UCOND_MASK |

                UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);



  return m;

}
@@ -1356,23 +1396,31 @@ int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d 
    int newsize = nsend*17/k_buf.view<LMPHostType>().dimension_1()+1;

    k_buf.resize(newsize,k_buf.view<LMPHostType>().dimension_1());

  }

  sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

             MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |

             UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |

             DVECTOR_MASK);

  if(space == Host) {

    AtomVecDPDKokkos_PackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);

    Kokkos::parallel_for(nsend,f);

    LMPHostType::fence();

    return nsend*17;

  } else {

    AtomVecDPDKokkos_PackExchangeFunctor<LMPDeviceType> f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);

    Kokkos::parallel_for(nsend,f);

    LMPDeviceType::fence();

    return nsend*17;

  }

  return nsend*17;

}



/* ---------------------------------------------------------------------- */



int AtomVecDPDKokkos::pack_exchange(int i, double *buf)

{

  sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

            MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |

            UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |

            DVECTOR_MASK);



  int m = 1;

  buf[m++] = h_x(i,0);

  buf[m++] = h_x(i,1);
@@ -1475,7 +1523,6 @@ int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nre 
    AtomVecDPDKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);

    Kokkos::parallel_for(nrecv/17,f);

    LMPHostType::fence();

    return k_count.h_view(0);

  } else {

    k_count.h_view(0) = nlocal;

    k_count.modify<LMPHostType>();
@@ -1485,10 +1532,15 @@ int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nre 
    LMPDeviceType::fence();

    k_count.modify<LMPDeviceType>();

    k_count.sync<LMPHostType>();

  }



  modified(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

                 MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |

                 UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |

                 DVECTOR_MASK);



  return k_count.h_view(0);

}

}



/* ---------------------------------------------------------------------- */
@@ -1496,9 +1548,6 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf) 
{

  int nlocal = atom->nlocal;

  if (nlocal == nmax) grow(0);

  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

           MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |

           UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);



  int m = 1;

  h_x(nlocal,0) = buf[m++];
@@ -1523,6 +1572,11 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf) 
      m += modify->fix[atom->extra_grow[iextra]]->

        unpack_exchange(nlocal,&buf[m]);



  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

           MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK |

           UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK |

           DVECTOR_MASK);



  atom->nlocal++;

  return m;

}
@@ -1595,9 +1649,6 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) 
    if (atom->nextra_store)

      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");

  }

  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

                MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |

                UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);



  int m = 1;

  h_x(nlocal,0) = buf[m++];
@@ -1621,6 +1672,10 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) 
    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];

  }



  modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |

                MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |

                UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);



  atom->nlocal++;

  return m;

}
@@ -1661,6 +1716,10 @@ void AtomVecDPDKokkos::create_atom(int itype, double *coord) 
  h_uCGnew[nlocal] = 0.0;

  h_duChem[nlocal] = 0.0;



  //atomKK->modified(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK|

  //                      MASK_MASK|V_MASK|DPDRHO_MASK|UCOND_MASK|UMECH_MASK|

  //                      UCHEM_MASK|UCG_MASK|UCGNEW_MASK);



  atom->nlocal++;

}
@@ -1716,6 +1775,8 @@ int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) 
{

  h_dpdTheta(nlocal) = atof(values[0]);



  atomKK->modified(Host,DPDTHETA_MASK);



  return 1;

}
@@ -1725,6 +1786,8 @@ int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) 


void AtomVecDPDKokkos::pack_data(double **buf)

{

  atomKK->sync(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK);



  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {

    buf[i][0] = ubuf(h_tag(i)).d;
@@ -1745,6 +1808,8 @@ void AtomVecDPDKokkos::pack_data(double **buf) 


int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf)

{

  atomKK->sync(Host,DPDTHETA_MASK);



  buf[0] = h_dpdTheta(i);

  return 1;

}

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