Commit da41fcb7 authored by stamoor's avatar stamoor
Browse files

Fixing Kokkos bugs 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14580 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 384aef43

src/KOKKOS/modify_kokkos.cpp

+39 −39
Original line number Diff line number Diff line
@@ -43,14 +43,14 @@ void ModifyKokkos::setup(int vflag) 
  if (update->whichflag == 1)

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

      atomKK->sync(fix[i]->execution_space,fix[i]->datamask_read);

      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);

      fix[i]->setup(vflag);

      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);

    }

  else if (update->whichflag == 2)

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

      atomKK->sync(fix[i]->execution_space,fix[i]->datamask_read);

      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);

      fix[i]->min_setup(vflag);

      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);

    }

}
@@ -65,17 +65,17 @@ void ModifyKokkos::setup_pre_exchange() 
    for (int i = 0; i < n_pre_exchange; i++) {

      atomKK->sync(fix[list_pre_exchange[i]]->execution_space,

                   fix[list_pre_exchange[i]]->datamask_read);

      fix[list_pre_exchange[i]]->setup_pre_exchange();

      atomKK->modified(fix[list_pre_exchange[i]]->execution_space,

                       fix[list_pre_exchange[i]]->datamask_modify);

      fix[list_pre_exchange[i]]->setup_pre_exchange();

    }

  else if (update->whichflag == 2)

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

      atomKK->sync(fix[list_min_pre_exchange[i]]->execution_space,

                   fix[list_min_pre_exchange[i]]->datamask_read);

      fix[list_min_pre_exchange[i]]->min_setup_pre_exchange();

      atomKK->modified(fix[list_min_pre_exchange[i]]->execution_space,

                       fix[list_min_pre_exchange[i]]->datamask_modify);

      fix[list_min_pre_exchange[i]]->min_setup_pre_exchange();

    }

}
@@ -90,17 +90,17 @@ void ModifyKokkos::setup_pre_neighbor() 
    for (int i = 0; i < n_pre_neighbor; i++) {

      atomKK->sync(fix[list_pre_neighbor[i]]->execution_space,

                   fix[list_pre_neighbor[i]]->datamask_read);

      fix[list_pre_neighbor[i]]->setup_pre_neighbor();

      atomKK->modified(fix[list_pre_neighbor[i]]->execution_space,

                       fix[list_pre_neighbor[i]]->datamask_modify);

      fix[list_pre_neighbor[i]]->setup_pre_neighbor();

    }

  else if (update->whichflag == 2)

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

      atomKK->sync(fix[list_min_pre_neighbor[i]]->execution_space,

                   fix[list_min_pre_neighbor[i]]->datamask_read);

      fix[list_min_pre_neighbor[i]]->min_setup_pre_neighbor();

      atomKK->modified(fix[list_min_pre_neighbor[i]]->execution_space,

                       fix[list_min_pre_neighbor[i]]->datamask_modify);

      fix[list_min_pre_neighbor[i]]->min_setup_pre_neighbor();

    }

}
@@ -115,17 +115,17 @@ void ModifyKokkos::setup_pre_force(int vflag) 
    for (int i = 0; i < n_pre_force; i++) {

      atomKK->sync(fix[list_pre_force[i]]->execution_space,

                   fix[list_pre_force[i]]->datamask_read);

      fix[list_pre_force[i]]->setup_pre_force(vflag);

      atomKK->modified(fix[list_pre_force[i]]->execution_space,

                       fix[list_pre_force[i]]->datamask_modify);

      fix[list_pre_force[i]]->setup_pre_force(vflag);

    }

  else if (update->whichflag == 2)

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

      atomKK->sync(fix[list_min_pre_force[i]]->execution_space,

                   fix[list_min_pre_force[i]]->datamask_read);

      fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);

      atomKK->modified(fix[list_min_pre_force[i]]->execution_space,

                       fix[list_min_pre_force[i]]->datamask_modify);

      fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);

    }

}
@@ -138,9 +138,9 @@ void ModifyKokkos::initial_integrate(int vflag) 
  for (int i = 0; i < n_initial_integrate; i++) {

    atomKK->sync(fix[list_initial_integrate[i]]->execution_space,

                 fix[list_initial_integrate[i]]->datamask_read);

    fix[list_initial_integrate[i]]->initial_integrate(vflag);

    atomKK->modified(fix[list_initial_integrate[i]]->execution_space,

                     fix[list_initial_integrate[i]]->datamask_modify);

    fix[list_initial_integrate[i]]->initial_integrate(vflag);

  }

}
@@ -153,9 +153,9 @@ void ModifyKokkos::post_integrate() 
  for (int i = 0; i < n_post_integrate; i++) {

    atomKK->sync(fix[list_post_integrate[i]]->execution_space,

                 fix[list_post_integrate[i]]->datamask_read);

    fix[list_post_integrate[i]]->post_integrate();

    atomKK->modified(fix[list_post_integrate[i]]->execution_space,

                     fix[list_post_integrate[i]]->datamask_modify);

    fix[list_post_integrate[i]]->post_integrate();

  }

}
@@ -168,9 +168,9 @@ void ModifyKokkos::pre_exchange() 
  for (int i = 0; i < n_pre_exchange; i++) {

    atomKK->sync(fix[list_pre_exchange[i]]->execution_space,

                 fix[list_pre_exchange[i]]->datamask_read);

    fix[list_pre_exchange[i]]->pre_exchange();

    atomKK->modified(fix[list_pre_exchange[i]]->execution_space,

                     fix[list_pre_exchange[i]]->datamask_modify);

    fix[list_pre_exchange[i]]->pre_exchange();

  }

}
@@ -183,9 +183,9 @@ void ModifyKokkos::pre_neighbor() 
  for (int i = 0; i < n_pre_neighbor; i++) {

    atomKK->sync(fix[list_pre_neighbor[i]]->execution_space,

                 fix[list_pre_neighbor[i]]->datamask_read);

    fix[list_pre_neighbor[i]]->pre_neighbor();

    atomKK->modified(fix[list_pre_neighbor[i]]->execution_space,

                     fix[list_pre_neighbor[i]]->datamask_modify);

    fix[list_pre_neighbor[i]]->pre_neighbor();

  }

}
@@ -198,9 +198,9 @@ void ModifyKokkos::pre_force(int vflag) 
  for (int i = 0; i < n_pre_force; i++) {

    atomKK->sync(fix[list_pre_force[i]]->execution_space,

                 fix[list_pre_force[i]]->datamask_read);

    fix[list_pre_force[i]]->pre_force(vflag);

    atomKK->modified(fix[list_pre_force[i]]->execution_space,

                     fix[list_pre_force[i]]->datamask_modify);

    fix[list_pre_force[i]]->pre_force(vflag);

  }

}
@@ -213,9 +213,9 @@ void ModifyKokkos::post_force(int vflag) 
  for (int i = 0; i < n_post_force; i++) {

    atomKK->sync(fix[list_post_force[i]]->execution_space,

                 fix[list_post_force[i]]->datamask_read);

    fix[list_post_force[i]]->post_force(vflag);

    atomKK->modified(fix[list_post_force[i]]->execution_space,

                     fix[list_post_force[i]]->datamask_modify);

    fix[list_post_force[i]]->post_force(vflag);

  }

}
@@ -228,9 +228,9 @@ void ModifyKokkos::final_integrate() 
  for (int i = 0; i < n_final_integrate; i++) {

    atomKK->sync(fix[list_final_integrate[i]]->execution_space,

                 fix[list_final_integrate[i]]->datamask_read);

    fix[list_final_integrate[i]]->final_integrate();

    atomKK->modified(fix[list_final_integrate[i]]->execution_space,

                     fix[list_final_integrate[i]]->datamask_modify);

    fix[list_final_integrate[i]]->final_integrate();

  }

}
@@ -245,9 +245,9 @@ void ModifyKokkos::end_of_step() 
    if (update->ntimestep % end_of_step_every[i] == 0) {

      atomKK->sync(fix[list_end_of_step[i]]->execution_space,

                   fix[list_end_of_step[i]]->datamask_read);

      fix[list_end_of_step[i]]->end_of_step();

      atomKK->modified(fix[list_end_of_step[i]]->execution_space,

                       fix[list_end_of_step[i]]->datamask_modify);

      fix[list_end_of_step[i]]->end_of_step();

    }

}
@@ -263,9 +263,9 @@ double ModifyKokkos::thermo_energy() 
  for (int i = 0; i < n_thermo_energy; i++) {

    atomKK->sync(fix[list_thermo_energy[i]]->execution_space,

                 fix[list_thermo_energy[i]]->datamask_read);

    energy += fix[list_thermo_energy[i]]->compute_scalar();

    atomKK->modified(fix[list_thermo_energy[i]]->execution_space,

                     fix[list_thermo_energy[i]]->datamask_modify);

    energy += fix[list_thermo_energy[i]]->compute_scalar();

  }

  return energy;

}
@@ -279,9 +279,9 @@ void ModifyKokkos::post_run() 
  for (int i = 0; i < nfix; i++) {

    atomKK->sync(fix[i]->execution_space,

                 fix[i]->datamask_read);

    fix[i]->post_run();

    atomKK->modified(fix[i]->execution_space,

                     fix[i]->datamask_modify);

    fix[i]->post_run();

  }

}
@@ -294,9 +294,9 @@ void ModifyKokkos::setup_pre_force_respa(int vflag, int ilevel) 
  for (int i = 0; i < n_pre_force; i++) {

    atomKK->sync(fix[list_pre_force[i]]->execution_space,

                 fix[list_pre_force[i]]->datamask_read);

    fix[list_pre_force[i]]->setup_pre_force_respa(vflag,ilevel);

    atomKK->modified(fix[list_pre_force[i]]->execution_space,

                     fix[list_pre_force[i]]->datamask_modify);

    fix[list_pre_force[i]]->setup_pre_force_respa(vflag,ilevel);

  }

}
@@ -309,10 +309,10 @@ void ModifyKokkos::initial_integrate_respa(int vflag, int ilevel, int iloop) 
  for (int i = 0; i < n_initial_integrate_respa; i++) {

    atomKK->sync(fix[list_initial_integrate_respa[i]]->execution_space,

                 fix[list_initial_integrate_respa[i]]->datamask_read);

    atomKK->modified(fix[list_initial_integrate_respa[i]]->execution_space,

                     fix[list_initial_integrate_respa[i]]->datamask_modify);

    fix[list_initial_integrate_respa[i]]->

      initial_integrate_respa(vflag,ilevel,iloop);

    atomKK->modified(fix[list_initial_integrate_respa[i]]->execution_space,

                     fix[list_initial_integrate_respa[i]]->datamask_modify);

  }

}
@@ -325,9 +325,9 @@ void ModifyKokkos::post_integrate_respa(int ilevel, int iloop) 
  for (int i = 0; i < n_post_integrate_respa; i++) {

    atomKK->sync(fix[list_post_integrate_respa[i]]->execution_space,

                 fix[list_post_integrate_respa[i]]->datamask_read);

    fix[list_post_integrate_respa[i]]->post_integrate_respa(ilevel,iloop);

    atomKK->modified(fix[list_post_integrate_respa[i]]->execution_space,

                     fix[list_post_integrate_respa[i]]->datamask_modify);

    fix[list_post_integrate_respa[i]]->post_integrate_respa(ilevel,iloop);

  }

}
@@ -340,9 +340,9 @@ void ModifyKokkos::pre_force_respa(int vflag, int ilevel, int iloop) 
  for (int i = 0; i < n_pre_force_respa; i++) {

    atomKK->sync(fix[list_pre_force_respa[i]]->execution_space,

                 fix[list_pre_force_respa[i]]->datamask_read);

    fix[list_pre_force_respa[i]]->pre_force_respa(vflag,ilevel,iloop);

    atomKK->modified(fix[list_pre_force_respa[i]]->execution_space,

                     fix[list_pre_force_respa[i]]->datamask_modify);

    fix[list_pre_force_respa[i]]->pre_force_respa(vflag,ilevel,iloop);

  }

}
@@ -355,9 +355,9 @@ void ModifyKokkos::post_force_respa(int vflag, int ilevel, int iloop) 
  for (int i = 0; i < n_post_force_respa; i++) {

    atomKK->sync(fix[list_post_force_respa[i]]->execution_space,

                 fix[list_post_force_respa[i]]->datamask_read);

    fix[list_post_force_respa[i]]->post_force_respa(vflag,ilevel,iloop);

    atomKK->modified(fix[list_post_force_respa[i]]->execution_space,

                     fix[list_post_force_respa[i]]->datamask_modify);

    fix[list_post_force_respa[i]]->post_force_respa(vflag,ilevel,iloop);

  }

}
@@ -370,9 +370,9 @@ void ModifyKokkos::final_integrate_respa(int ilevel, int iloop) 
  for (int i = 0; i < n_final_integrate_respa; i++) {

    atomKK->sync(fix[list_final_integrate_respa[i]]->execution_space,

                 fix[list_final_integrate_respa[i]]->datamask_read);

    fix[list_final_integrate_respa[i]]->final_integrate_respa(ilevel,iloop);

    atomKK->modified(fix[list_final_integrate_respa[i]]->execution_space,

                     fix[list_final_integrate_respa[i]]->datamask_modify);

    fix[list_final_integrate_respa[i]]->final_integrate_respa(ilevel,iloop);

  }

}
@@ -385,9 +385,9 @@ void ModifyKokkos::min_pre_exchange() 
  for (int i = 0; i < n_min_pre_exchange; i++) {

    atomKK->sync(fix[list_min_pre_exchange[i]]->execution_space,

                 fix[list_min_pre_exchange[i]]->datamask_read);

    fix[list_min_pre_exchange[i]]->min_pre_exchange();

    atomKK->modified(fix[list_min_pre_exchange[i]]->execution_space,

                     fix[list_min_pre_exchange[i]]->datamask_modify);

    fix[list_min_pre_exchange[i]]->min_pre_exchange();

  }

}
@@ -400,9 +400,9 @@ void ModifyKokkos::min_pre_neighbor() 
  for (int i = 0; i < n_min_pre_neighbor; i++) {

    atomKK->sync(fix[list_min_pre_neighbor[i]]->execution_space,

                 fix[list_min_pre_neighbor[i]]->datamask_read);

    fix[list_min_pre_neighbor[i]]->min_pre_neighbor();

    atomKK->modified(fix[list_min_pre_neighbor[i]]->execution_space,

                     fix[list_min_pre_neighbor[i]]->datamask_modify);

    fix[list_min_pre_neighbor[i]]->min_pre_neighbor();

  }

}
@@ -415,9 +415,9 @@ void ModifyKokkos::min_pre_force(int vflag) 
  for (int i = 0; i < n_min_pre_force; i++) {

    atomKK->sync(fix[list_min_pre_force[i]]->execution_space,

                 fix[list_min_pre_force[i]]->datamask_read);

    fix[list_min_pre_force[i]]->min_pre_force(vflag);

    atomKK->modified(fix[list_min_pre_force[i]]->execution_space,

                     fix[list_min_pre_force[i]]->datamask_modify);

    fix[list_min_pre_force[i]]->min_pre_force(vflag);

  }

}
@@ -430,9 +430,9 @@ void ModifyKokkos::min_post_force(int vflag) 
  for (int i = 0; i < n_min_post_force; i++) {

    atomKK->sync(fix[list_min_post_force[i]]->execution_space,

                 fix[list_min_post_force[i]]->datamask_read);

    fix[list_min_post_force[i]]->min_post_force(vflag);

    atomKK->modified(fix[list_min_post_force[i]]->execution_space,

                     fix[list_min_post_force[i]]->datamask_modify);

    fix[list_min_post_force[i]]->min_post_force(vflag);

  }

}
@@ -450,9 +450,9 @@ double ModifyKokkos::min_energy(double *fextra) 
  for (int i = 0; i < n_min_energy; i++) {

    ifix = list_min_energy[i];

    atomKK->sync(fix[ifix]->execution_space,fix[ifix]->datamask_read);

    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);

    eng += fix[ifix]->min_energy(&fextra[index]);

    index += fix[ifix]->min_dof();

    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);

  }

  return eng;

}
@@ -466,9 +466,9 @@ void ModifyKokkos::min_store() 
  for (int i = 0; i < n_min_energy; i++) {

    atomKK->sync(fix[list_min_energy[i]]->execution_space,

                 fix[list_min_energy[i]]->datamask_read);

    fix[list_min_energy[i]]->min_store();

    atomKK->modified(fix[list_min_energy[i]]->execution_space,

                     fix[list_min_energy[i]]->datamask_modify);

    fix[list_min_energy[i]]->min_store();

  }

}
@@ -481,9 +481,9 @@ void ModifyKokkos::min_clearstore() 
  for (int i = 0; i < n_min_energy; i++) {

    atomKK->sync(fix[list_min_energy[i]]->execution_space,

                 fix[list_min_energy[i]]->datamask_read);

    fix[list_min_energy[i]]->min_clearstore();

    atomKK->modified(fix[list_min_energy[i]]->execution_space,

                     fix[list_min_energy[i]]->datamask_modify);

    fix[list_min_energy[i]]->min_clearstore();

  }

}
@@ -492,9 +492,9 @@ void ModifyKokkos::min_pushstore() 
  for (int i = 0; i < n_min_energy; i++) {

    atomKK->sync(fix[list_min_energy[i]]->execution_space,

                 fix[list_min_energy[i]]->datamask_read);

    fix[list_min_energy[i]]->min_pushstore();

    atomKK->modified(fix[list_min_energy[i]]->execution_space,

                     fix[list_min_energy[i]]->datamask_modify);

    fix[list_min_energy[i]]->min_pushstore();

  }

}
@@ -503,9 +503,9 @@ void ModifyKokkos::min_popstore() 
  for (int i = 0; i < n_min_energy; i++) {

    atomKK->sync(fix[list_min_energy[i]]->execution_space,

                 fix[list_min_energy[i]]->datamask_read);

    fix[list_min_energy[i]]->min_popstore();

    atomKK->modified(fix[list_min_energy[i]]->execution_space,

                     fix[list_min_energy[i]]->datamask_modify);

    fix[list_min_energy[i]]->min_popstore();

  }

}
@@ -521,9 +521,9 @@ void ModifyKokkos::min_step(double alpha, double *hextra) 
  for (int i = 0; i < n_min_energy; i++) {

    ifix = list_min_energy[i];

    atomKK->sync(fix[ifix]->execution_space,fix[ifix]->datamask_read);

    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);

    fix[ifix]->min_step(alpha,&hextra[index]);

    index += fix[ifix]->min_dof();

    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);

  }

}
@@ -540,10 +540,10 @@ double ModifyKokkos::max_alpha(double *hextra) 
  for (int i = 0; i < n_min_energy; i++) {

    ifix = list_min_energy[i];

    atomKK->sync(fix[ifix]->execution_space,fix[ifix]->datamask_read);

    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);

    double alpha_one = fix[ifix]->max_alpha(&hextra[index]);

    alpha = MIN(alpha,alpha_one);

    index += fix[ifix]->min_dof();

    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);

  }

  return alpha;

}
@@ -558,9 +558,9 @@ int ModifyKokkos::min_dof() 
  for (int i = 0; i < n_min_energy; i++) {

    atomKK->sync(fix[list_min_energy[i]]->execution_space,

                 fix[list_min_energy[i]]->datamask_read);

    ndof += fix[list_min_energy[i]]->min_dof();

    atomKK->modified(fix[list_min_energy[i]]->execution_space,

                     fix[list_min_energy[i]]->datamask_modify);

    ndof += fix[list_min_energy[i]]->min_dof();

  }

  return ndof;

}
@@ -576,10 +576,10 @@ int ModifyKokkos::min_reset_ref() 
  for (int i = 0; i < n_min_energy; i++) {

    atomKK->sync(fix[list_min_energy[i]]->execution_space,

                 fix[list_min_energy[i]]->datamask_read);

    atomKK->modified(fix[list_min_energy[i]]->execution_space,

                     fix[list_min_energy[i]]->datamask_modify);

    itmp = fix[list_min_energy[i]]->min_reset_ref();

    if (itmp) itmpall = 1;

    atomKK->modified(fix[list_min_energy[i]]->execution_space,

                     fix[list_min_energy[i]]->datamask_modify);

  }

  return itmpall;

}

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