void Reset( reax_system *system, control_params *control, simulation_data *data,
storage *workspace, reax_list **lists, MPI_Comm comm )
{
Reset_Atoms( system, control );
Reset_Simulation_Data( data, control->virial );
Reset_Workspace( system, workspace );
Reset_Neighbor_Lists( system, control, workspace, lists, comm );
}
int Init_Simulation_Data( reax_system *system, control_params *control,
simulation_data *data, char *msg )
{
Reset_Simulation_Data( data, control->virial );
/* initialize the timer(s) */
if( system->my_rank == MASTER_NODE ) {
data->timing.start = Get_Time( );
#if defined(LOG_PERFORMANCE)
Reset_Timing( &data->timing );
#endif
}
//if( !control->restart )
data->step = data->prev_steps = 0;
return SUCCESS;
}
/************************ initialize simulation data ************************/
int Init_Simulation_Data( reax_system *system, control_params *control,
simulation_data *data, mpi_datatypes *mpi_data,
char *msg )
{
Reset_Simulation_Data( data, control->virial );
if( !control->restart )
data->step = data->prev_steps = 0;
Compute_Total_Mass( system, data, mpi_data->comm_mesh3D );
Compute_Center_of_Mass( system, data, mpi_data, mpi_data->comm_mesh3D );
Compute_Kinetic_Energy( system, data, mpi_data->comm_mesh3D );
switch( control->ensemble ){
case NVE:
data->N_f = 3 * system->bigN;
Evolve = Velocity_Verlet_NVE;
break;
case bNVT:
data->N_f = 3 * system->bigN + 1;
Evolve = Velocity_Verlet_Berendsen_NVT;
break;
case nhNVT:
fprintf( stderr, "WARNING: Nose-Hoover NVT is still under testing.\n" );
//return FAILURE;
data->N_f = 3 * system->bigN + 1;
Evolve = Velocity_Verlet_Nose_Hoover_NVT_Klein;
if( !control->restart || (control->restart && control->random_vel) ) {
data->therm.G_xi = control->Tau_T *
(2.0 * data->sys_en.e_kin - data->N_f * K_B * control->T );
data->therm.v_xi = data->therm.G_xi * control->dt;
data->therm.v_xi_old = 0;
data->therm.xi = 0;
}
break;
case sNPT: /* Semi-Isotropic NPT */
data->N_f = 3 * system->bigN + 4;
Evolve = Velocity_Verlet_Berendsen_NPT;
if( !control->restart )
Reset_Pressures( data );
break;
case iNPT: /* Isotropic NPT */
data->N_f = 3 * system->bigN + 2;
Evolve = Velocity_Verlet_Berendsen_NPT;
if( !control->restart )
Reset_Pressures( data );
break;
case NPT: /* Anisotropic NPT */
strcpy( msg, "init_simulation_data: option not yet implemented" );
return FAILURE;
data->N_f = 3 * system->bigN + 9;
Evolve = Velocity_Verlet_Berendsen_NPT;
/*if( !control->restart ) {
data->therm.G_xi = control->Tau_T *
(2.0 * data->my_en.e_Kin - data->N_f * K_B * control->T );
data->therm.v_xi = data->therm.G_xi * control->dt;
data->iso_bar.eps = 0.33333 * log(system->box.volume);
data->inv_W = 1.0 /
( data->N_f * K_B * control->T * SQR(control->Tau_P) );
Compute_Pressure( system, control, data, out_control );
}*/
break;
default:
strcpy( msg, "init_simulation_data: ensemble not recognized" );
return FAILURE;
}
/* initialize the timer(s) */
MPI_Barrier( mpi_data->world ); // wait for everyone to come here
if( system->my_rank == MASTER_NODE ) {
data->timing.start = Get_Time( );
#if defined(LOG_PERFORMANCE)
Reset_Timing( &data->timing );
#endif
}
#if defined(DEBUG)
fprintf( stderr, "data->N_f: %8.3f\n", data->N_f );
#endif
return SUCCESS;
}
