void Compute_Forces( reax_system *system, control_params *control,
simulation_data *data, storage *workspace,
reax_list **lists, output_controls *out_control,
mpi_datatypes *mpi_data )
{
MPI_Comm comm;
int qeq_flag;
comm = mpi_data->world;
qeq_flag = 0;
if( qeq_flag )
Init_Forces( system, control, data, workspace, lists, out_control, comm );
else
Init_Forces_noQEq( system, control, data, workspace,
lists, out_control, comm );
/********* bonded interactions ************/
Compute_Bonded_Forces( system, control, data, workspace,
lists, out_control, mpi_data->world );
/********* nonbonded interactions ************/
Compute_NonBonded_Forces( system, control, data, workspace,
lists, out_control, mpi_data->world );
/*********** total force ***************/
Compute_Total_Force( system, control, data, workspace, lists, mpi_data );
}
void Compute_Forces(reax_system *system, control_params *control,
simulation_data *data, static_storage *workspace, list** lists,
output_controls *out_control) {
real t_start, t_elapsed;
t_start = Get_Time();
if (!control->tabulate)
Init_Forces(system, control, data, workspace, lists, out_control);
else
Init_Forces_Tab(system, control, data, workspace, lists, out_control);
t_elapsed = Get_Timing_Info(t_start);
data->timing.init_forces += t_elapsed;
#if defined(DEBUG_FOCUS)
fprintf( stderr, "init_forces - ");
#endif
t_start = Get_Time();
Compute_Bonded_Forces(system, control, data, workspace, lists, out_control);
t_elapsed = Get_Timing_Info(t_start);
data->timing.bonded += t_elapsed;
#if defined(DEBUG_FOCUS)
fprintf( stderr, "bonded_forces - ");
#endif
t_start = Get_Time();
Compute_NonBonded_Forces(system, control, data, workspace, lists,
out_control);
t_elapsed = Get_Timing_Info(t_start);
data->timing.nonb += t_elapsed;
#if defined(DEBUG_FOCUS)
fprintf( stderr, "nonbondeds - ");
#endif
Compute_Total_Force(system, control, data, workspace, lists);
// implement amd simulation
if (control->amd)
{
Compute_AMD_Force(system, control, data, workspace, lists);
}
if (control->bboost == 1)
Compute_Bond_Boost_Force(system, control, data, workspace, lists, out_control);
else if (control->bboost == 2)
Compute_Bond_Boost_Force_All(system, control, data, workspace, lists, out_control);
else if (control->bboost == 3)
Compute_Bond_Boost_Force_All_Couple(system, control, data, workspace, lists, out_control);
//Print_Total_Force( system, control, data, workspace, lists, out_control );
//Bias Potential
//Bias_Spring(system, control, data, workspace, lists, out_control);
if (control->bias_con_de)
Bias_COn_Decompose(system, control, data, workspace, lists, out_control);
else if (control->bias_con_com)
Bias_COn_Combine(system, control, data, workspace, lists, out_control);
if (control->bias_lj126 == 1)
Bias_LJ_126(system, control, data, workspace, lists, out_control);
if (control->bias_charge == 1)
Bias_Charge(system, control, data, workspace, lists, out_control);
#if defined(DEBUG_FOCUS)
fprintf( stderr, "totalforces - ");
//Print_Total_Force( system, control, data, workspace, lists, out_control );
#endif
#ifdef TEST_FORCES
Print_Total_Force( system, control, data, workspace, lists, out_control );
Compare_Total_Forces( system, control, data, workspace, lists, out_control );
#endif
#if defined(DEBUG_FOCUS)
fprintf( stderr, "forces - ");
#endif
}
void Compute_Forces( reax_system *system, control_params *control,
simulation_data *data, storage *workspace,
reax_list **lists, output_controls *out_control,
mpi_datatypes *mpi_data )
{
MPI_Comm comm;
int qeq_flag;
#if defined(LOG_PERFORMANCE)
real t_start = 0;
//MPI_Barrier( mpi_data->world );
if( system->my_rank == MASTER_NODE )
t_start = Get_Time( );
#endif
comm = mpi_data->world;
/********* init forces ************/
#if defined(PURE_REAX)
if( control->qeq_freq && (data->step-data->prev_steps)%control->qeq_freq==0 )
qeq_flag = 1;
else qeq_flag = 0;
#elif defined(LAMMPS_REAX)
qeq_flag = 0;
#endif
if( qeq_flag )
Init_Forces( system, control, data, workspace, lists, out_control, comm );
else
Init_Forces_noQEq( system, control, data, workspace,
lists, out_control, comm );
#if defined(LOG_PERFORMANCE)
//MPI_Barrier( mpi_data->world );
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.init_forces) );
#endif
/********* bonded interactions ************/
Compute_Bonded_Forces( system, control, data, workspace,
lists, out_control, mpi_data->world );
#if defined(LOG_PERFORMANCE)
//MPI_Barrier( mpi_data->world );
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.bonded) );
#endif
#if defined(DEBUG_FOCUS)
fprintf( stderr, "p%d @ step%d: completed bonded\n",
system->my_rank, data->step );
MPI_Barrier( mpi_data->world );
#endif
/**************** qeq ************************/
#if defined(PURE_REAX)
if( qeq_flag )
QEq( system, control, data, workspace, out_control, mpi_data );
#if defined(LOG_PERFORMANCE)
//MPI_Barrier( mpi_data->world );
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.qEq) );
#endif
#if defined(DEBUG_FOCUS)
fprintf(stderr, "p%d @ step%d: qeq completed\n", system->my_rank, data->step);
MPI_Barrier( mpi_data->world );
#endif
#endif //PURE_REAX
/********* nonbonded interactions ************/
Compute_NonBonded_Forces( system, control, data, workspace,
lists, out_control, mpi_data->world );
#if defined(LOG_PERFORMANCE)
//MPI_Barrier( mpi_data->world );
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.nonb) );
#endif
#if defined(DEBUG_FOCUS)
fprintf( stderr, "p%d @ step%d: nonbonded forces completed\n",
system->my_rank, data->step );
MPI_Barrier( mpi_data->world );
#endif
/*********** total force ***************/
Compute_Total_Force( system, control, data, workspace, lists, mpi_data );
#if defined(LOG_PERFORMANCE)
//MPI_Barrier( mpi_data->world );
if( system->my_rank == MASTER_NODE )
Update_Timing_Info( &t_start, &(data->timing.bonded) );
#endif
#if defined(DEBUG_FOCUS)
fprintf( stderr, "p%d @ step%d: total forces computed\n",
system->my_rank, data->step );
//Print_Total_Force( system, data, workspace );
MPI_Barrier( mpi_data->world );
#endif
#if defined(TEST_FORCES)
Print_Force_Files( system, control, data, workspace,
lists, out_control, mpi_data );
#endif
}