sPuReMD: update control file template.

environ/param.gpu.water

@@ -14,12 +14,13 @@ bond_graph_cutoff       0.3                     ! bond strength cutoff for bond
 thb_cutoff              0.001                   ! cutoff value for three body interactions
 hbond_cutoff            7.50                    ! cutoff distance for hydrogen bond interactions
 
-qeq_solver_type         2                       ! method used to solve charge equilibration phase (QEq)
+qeq_solver_type         0                       ! method used to solve charge equilibration phase (QEq)
 qeq_solver_q_err        1e-6                    ! relative residual norm threshold used in solver
-pre_comp_type           2                       ! method used to compute QEq preconditioner, if applicable
+pre_comp_type           0                       ! method used to compute QEq preconditioner, if applicable
 pre_comp_refactor       100                     ! nsteps to recompute preconditioner
 pre_comp_droptol        0.0                     ! threshold tolerance for dropping values in preconditioner computation, if applicable
-pre_comp_sweeps         3                       ! sweeps to compute preconditioner (ILU_PAR/ICHOL_PAR)
+pre_comp_sweeps         3                       ! sweeps to compute preconditioner (ILU_PAR)
+pre_app_type    	1                       ! method used to apply QEq preconditioner
 pre_app_jacobi_iters    50                      ! number of Jacobi iterations used for applying QEq precondition, if applicable
 
 temp_init               0.0                     ! desired initial temperature of the simulated system