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Merge pull request #740 from stanmoore1/improve_reax

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Improve ReaxFF
This commit is contained in:
Steve Plimpton
2017-12-07 08:23:47 -07:00
committed by GitHub
parent bae45e2493 c3aa705d04
commit abb2fe5be7
3 changed files with 15 additions and 30 deletions
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6
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -1448,6 +1448,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsFull, const int &
} }
} }
if (rsq > cut_bosq) continue;
// bond_list // bond_list
const F_FLOAT rij = sqrt(rsq); const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1; const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@ -1635,6 +1637,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
} }
} }
if (rsq > cut_bosq) continue;
// bond_list // bond_list
const F_FLOAT rij = sqrt(rsq); const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1; const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@ -1856,6 +1860,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf_LessAtomics<
} }
} }
if (rsq > cut_bosq) continue;
// bond_list // bond_list
const F_FLOAT rij = sqrt(rsq); const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1; const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;

27
src/USER-OMP/reaxc_forces_omp.cpp
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@ -601,44 +601,17 @@ void Compute_ForcesOMP( reax_system *system, control_params *control,
MPI_Comm comm = mpi_data->world; MPI_Comm comm = mpi_data->world;
// Init Forces // Init Forces
#if defined(LOG_PERFORMANCE)
double t_start = 0;
if( system->my_rank == MASTER_NODE )
t_start = Get_Time( );
#endif
Init_Forces_noQEq_OMP( system, control, data, workspace, Init_Forces_noQEq_OMP( system, control, data, workspace,
lists, out_control, comm ); lists, out_control, comm );
#if defined(LOG_PERFORMANCE)
//MPI_Barrier( comm );
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.init_forces) );
#endif
// Bonded Interactions // Bonded Interactions
Compute_Bonded_ForcesOMP( system, control, data, workspace, Compute_Bonded_ForcesOMP( system, control, data, workspace,
lists, out_control, mpi_data->world ); lists, out_control, mpi_data->world );
#if defined(LOG_PERFORMANCE)
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.bonded) );
#endif
// Nonbonded Interactions // Nonbonded Interactions
Compute_NonBonded_ForcesOMP( system, control, data, workspace, Compute_NonBonded_ForcesOMP( system, control, data, workspace,
lists, out_control, mpi_data->world ); lists, out_control, mpi_data->world );
#if defined(LOG_PERFORMANCE)
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.nonb) );
#endif
// Total Force // Total Force
Compute_Total_ForceOMP( system, control, data, workspace, lists, mpi_data ); Compute_Total_ForceOMP( system, control, data, workspace, lists, mpi_data );
#if defined(LOG_PERFORMANCE)
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.bonded) );
#endif
} }

10
src/USER-REAXC/pair_reaxc.cpp
View File

@ -697,7 +697,7 @@ int PairReaxC::write_reax_lists()
int itr_i, itr_j, i, j; int itr_i, itr_j, i, j;
int num_nbrs; int num_nbrs;
int *ilist, *jlist, *numneigh, **firstneigh; int *ilist, *jlist, *numneigh, **firstneigh;
double d_sqr; double d_sqr, cutoff_sqr;
rvec dvec; rvec dvec;
double *dist, **x; double *dist, **x;
reax_list *far_nbrs; reax_list *far_nbrs;
@ -712,6 +712,7 @@ int PairReaxC::write_reax_lists()
far_list = far_nbrs->select.far_nbr_list; far_list = far_nbrs->select.far_nbr_list;
num_nbrs = 0; num_nbrs = 0;
int inum = list->inum;
dist = (double*) calloc( system->N, sizeof(double) ); dist = (double*) calloc( system->N, sizeof(double) );
int numall = list->inum + list->gnum; int numall = list->inum + list->gnum;
@ -721,12 +722,17 @@ int PairReaxC::write_reax_lists()
jlist = firstneigh[i]; jlist = firstneigh[i];
Set_Start_Index( i, num_nbrs, far_nbrs ); Set_Start_Index( i, num_nbrs, far_nbrs );
if (i < inum)
cutoff_sqr = control->nonb_cut*control->nonb_cut;
else
cutoff_sqr = control->bond_cut*control->bond_cut;
for( itr_j = 0; itr_j < numneigh[i]; ++itr_j ){ for( itr_j = 0; itr_j < numneigh[i]; ++itr_j ){
j = jlist[itr_j]; j = jlist[itr_j];
j &= NEIGHMASK; j &= NEIGHMASK;
get_distance( x[j], x[i], &d_sqr, &dvec ); get_distance( x[j], x[i], &d_sqr, &dvec );
if( d_sqr <= (control->nonb_cut*control->nonb_cut) ){ if( d_sqr <= (cutoff_sqr) ){
dist[j] = sqrt( d_sqr ); dist[j] = sqrt( d_sqr );
set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec ); set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec );
++num_nbrs; ++num_nbrs;