diff --git a/environ/param.gpu.water b/environ/param.gpu.water index 2fff119f0f6054a58a04d99cc11c3d100250bb7e..7b3d00e95f1eba256b006f40283943d2bcbcbd57 100644 --- a/environ/param.gpu.water +++ b/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