Commit 96c5c92b authored by Tim Mattox's avatar Tim Mattox
Browse files

USER-DPD: bugfix for AtomVecDPD::unpack_restart() and the Kokkos version 

Also, cleaned up UCG_MASK and UCGNEW_MASK usage in atom_vec_dpd_kokkos.cpp
Fixes a crash when using the python interface on a 2nd LAMMPS invocation
when using the restart (or replicate) commands, because of garbage
in the uCG and uCGnew arrays leftover from the previous LAMMPS invocation.
parent e5a589e0

src/KOKKOS/atom_vec_dpd_kokkos.cpp

+7 −2
Original line number Diff line number Diff line
@@ -158,6 +158,7 @@ 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 |

            UCG_MASK | UCGNEW_MASK |

            UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);



  h_tag[j] = h_tag[i];
@@ -183,6 +184,7 @@ void AtomVecDPDKokkos::copy(int i, int j, int delflag) 


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

                MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |

                UCG_MASK | UCGNEW_MASK |

                UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);

}
@@ -1029,7 +1031,7 @@ 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);

            UMECH_MASK | UCHEM_MASK);



  m = 0;

  for (i = 0; i < n; i++) {
@@ -1234,7 +1236,7 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) 
  }



  modified(Host,DPDTHETA_MASK | UCOND_MASK |

                UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);

                UMECH_MASK | UCHEM_MASK );



  return m;

}
@@ -1645,6 +1647,8 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) 
  h_uCond[nlocal] = buf[m++];

  h_uMech[nlocal] = buf[m++];

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

  h_uCG[nlocal] = 0.0;

  h_uCGnew[nlocal] = 0.0;



  double **extra = atom->extra;

  if (atom->nextra_store) {
@@ -1654,6 +1658,7 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) 


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

                MASK_MASK | IMAGE_MASK | DPDTHETA_MASK |

                UCG_MASK | UCGNEW_MASK |

                UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK);



  atom->nlocal++;

src/USER-DPD/atom_vec_dpd.cpp

+2 −0
Original line number Diff line number Diff line
@@ -757,6 +757,8 @@ int AtomVecDPD::unpack_restart(double *buf) 
  uCond[nlocal] = buf[m++];

  uMech[nlocal] = buf[m++];

  uChem[nlocal] = buf[m++];

  uCG[nlocal] = 0.0;

  uCGnew[nlocal] = 0.0;



  double **extra = atom->extra;

  if (atom->nextra_store) {

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