diff --git a/PuReMD/src/control.c b/PuReMD/src/control.c index e0e0e86d2999e7bdb1350b0c59921584b2655533..da48b72b14c53edf4d1b310c486d7095305fbbfe 100644 --- a/PuReMD/src/control.c +++ b/PuReMD/src/control.c @@ -43,7 +43,7 @@ char Read_Control_File( char *control_file, control_params* control, /* assign default values */ strcpy( control->sim_name, "default.sim" ); control->ensemble = NVE; - control->nsteps = 0; + control->nsteps = 100; control->dt = 0.25; control->nprocs = 1; control->procs_by_dim[0] = 1; @@ -73,9 +73,9 @@ char Read_Control_File( char *control_file, control_params* control, control->charge_method = QEQ_CM; control->charge_freq = 1; control->cm_q_net = 0.0; - control->cm_solver_type = GMRES_S; - control->cm_solver_max_iters = 100; - control->cm_solver_restart = 50; + control->cm_solver_type = CG_S; + control->cm_solver_max_iters = 1000; + control->cm_solver_restart = 100; control->cm_solver_q_err = 0.000001; control->cm_domain_sparsify_enabled = FALSE; control->cm_init_guess_extrap1 = 3; @@ -107,8 +107,8 @@ char Read_Control_File( char *control_file, control_params* control, out_control->traj_method = REG_TRAJ; strcpy( out_control->traj_title, "default_title" ); out_control->atom_info = 0; - out_control->bond_info = 0; - out_control->angle_info = 0; + out_control->bond_info = 1; + out_control->angle_info = 1; control->molecular_analysis = 0; control->dipole_anal = 0;