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Commit b4aead31 authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
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sPuReMD: refactor config file options for QEq solver, preconditioner, etc.

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puremd_rc_1003/environ/param.gpu.water
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...@@ -14,8 +14,10 @@ bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs ...@@ -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 thb_cutoff 0.001 ! cutoff value for three body interactions
hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
q_err 1e-6 ! 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 solver 2 ! method used to solve charge equilibration phase (QEq)
ilu_droptol 0.01 ! threshold tolerance for dropping values in ILU 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_init 0.0 ! desired initial temperature of the simulated system
temp_final 300.0 ! desired final temperature of the simulated system temp_final 300.0 ! desired final temperature of the simulated system
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