From cead7174c9fae9bab4ca57058c5080908520b6ab Mon Sep 17 00:00:00 2001
From: Abdullah Alperen <alperena@msu.edu>
Date: Sat, 22 Sep 2018 15:47:39 -0400
Subject: [PATCH] PuReMD: small change on control.c
---
PuReMD/src/control.c | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/PuReMD/src/control.c b/PuReMD/src/control.c
index e0e0e86d..da48b72b 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;
--
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