From 30bf49e0858fd96a80639d1ee9fd9b64296cf70b Mon Sep 17 00:00:00 2001 From: "Kurt A. O'Hearn" <ohearnku@cse.msu.edu> Date: Thu, 18 Aug 2016 17:19:35 -0400 Subject: [PATCH] sPuReMD: update control file template. --- environ/param.gpu.water | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/environ/param.gpu.water b/environ/param.gpu.water index 2fff119f..7b3d00e9 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 -- GitLab