diff --git a/puremd_rc_1003/environ/param.gpu.water b/puremd_rc_1003/environ/param.gpu.water index a507d140ddc6ab93c60c092337827a44da0e5c87..061aad32e64e6d53543fa3ff073067352ce10b93 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