void Compute_NonBonded_Forces(reax_system *system, control_params *control,
simulation_data *data, static_storage *workspace, list** lists,
output_controls *out_control) {
real t_start, t_elapsed;
#ifdef TEST_ENERGY
fprintf( out_control->evdw, "step: %d\n%6s%6s%12s%12s%12s\n",
data->step, "atom1", "atom2", "r12", "evdw", "total" );
fprintf( out_control->ecou, "step: %d\n%6s%6s%12s%12s%12s%12s%12s\n",
data->step, "atom1", "atom2", "r12", "q1", "q2", "ecou", "total" );
#endif
t_start = Get_Time();
if (control->qeq)
QEq(system, control, data, workspace, lists[FAR_NBRS], out_control);
t_elapsed = Get_Timing_Info(t_start);
data->timing.QEq += t_elapsed;
#if defined(DEBUG_FOCUS)
fprintf( stderr, "qeq - " );
#endif
if (control->tabulate == 0)
vdW_Coulomb_Energy(system, control, data, workspace, lists, out_control);
else
Tabulated_vdW_Coulomb_Energy(system, control, data, workspace, lists,
out_control);
#if defined(DEBUG_FOCUS)
fprintf( stderr, "nonb forces - " );
#endif
#ifdef TEST_FORCES
Print_vdW_Coulomb_Forces( system, control, data, workspace,
lists, out_control );
#endif
}
void Compute_NonBonded_Forces( reax_system *system, control_params *control,
simulation_data *data, storage *workspace,
reax_list **lists, output_controls *out_control,
MPI_Comm comm )
{
/* van der Waals and Coulomb interactions */
if( control->tabulate == 0 )
vdW_Coulomb_Energy( system, control, data, workspace,
lists, out_control );
else
Tabulated_vdW_Coulomb_Energy( system, control, data, workspace,
lists, out_control );
}
void Compute_NonBonded_Forces( reax_system *system, control_params *control,
simulation_data *data, storage *workspace,
reax_list **lists, output_controls *out_control,
MPI_Comm comm )
{
/* Mark beginning of a new timestep in nonbonded energy files */
#if defined(TEST_ENERGY)
Debug_Marker_Nonbonded( out_control, data->step );
#endif
/* van der Waals and Coulomb interactions */
if( control->tabulate == 0 )
vdW_Coulomb_Energy( system, control, data, workspace,
lists, out_control );
else
Tabulated_vdW_Coulomb_Energy( system, control, data, workspace,
lists, out_control );
#if defined(DEBUG)
fprintf( stderr, "p%d: nonbonded forces done\n", system->my_rank );
MPI_Barrier( comm );
#endif
}