From b4aead319162ad96c1270234038d50a0875616e6 Mon Sep 17 00:00:00 2001 From: "Kurt A. O'Hearn" <ohearnku@msu.edu> Date: Thu, 19 May 2016 11:38:51 -0700 Subject: [PATCH] sPuReMD: refactor config file options for QEq solver, preconditioner, etc. --- puremd_rc_1003/environ/param.gpu.water | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/puremd_rc_1003/environ/param.gpu.water b/puremd_rc_1003/environ/param.gpu.water index a507d140..061aad32 100644 --- a/puremd_rc_1003/environ/param.gpu.water +++ b/puremd_rc_1003/environ/param.gpu.water @@ -14,8 +14,10 @@ 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-6 ! relative residual norm threshold used in GMRES -ilu_refactor 100 ! nsteps to recompute incomplete LU factorization -ilu_droptol 0.01 ! threshold tolerance for dropping values in ILU +solver 2 ! method used to solve charge equilibration phase (QEq) +pre_comp 1 ! method used to compute QEq preconditioner, if applicable +pre_refactor 100 ! nsteps to recompute preconditioner +pre_droptol 0.01 ! threshold tolerance for dropping values in preconditioner computation, if applicable temp_init 0.0 ! desired initial temperature of the simulated system temp_final 300.0 ! desired final temperature of the simulated system -- GitLab