Change simulation parameters.

puremd_rc_1003/environ/param.gpu.water

 simulation_name	        water.6.notab     		! output files will carry this name + their specific extension
 ensemble_type	 	0			! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT 6: berendsen NVT
-nsteps			10       	! number of simulation steps
-dt			0.1	    	   	! time step in fs
+nsteps			100       	! number of simulation steps
+dt			0.25	    	   	! time step in fs
 
 reposition_atoms	0			! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
 restrict_bonds 		0			! enforce the bonds given in CONECT lines of pdb file for this many steps
@@ -13,7 +13,9 @@ nbrhood_cutoff		5.0 	   		! near neighbors cutoff for bond calculations in A
 bond_graph_cutoff	0.3			! bond strength cutoff for bond graphs
 thb_cutoff		0.001	  		! cutoff value for three body interactions
 hbond_cutoff		7.50			! cutoff distance for hydrogen bond interactions
-q_err			1e-10		     	! relative residual norm threshold used in GMRES 
+q_err			1e-6		     	! relative residual norm threshold used in GMRES 
+ilu_refactor		100			! nsteps to recompute incomplete LU factorization
+ilu_droptol		0.3			! threshold tolerance for dropping values in ILU
 
 temp_init	      	0.0             	! desired initial temperature of the simulated system
 temp_final 	      	300.0	        	! desired final temperature of the simulated system