diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp index b6078960c452f0f7100692703abb9a5e663034d9..51903a58f64e89991171908d7e30e566ff462bac 100644 --- a/src/KOKKOS/modify_kokkos.cpp +++ b/src/KOKKOS/modify_kokkos.cpp @@ -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; }