From a9a2c7a496b38e4f30f6aa8389e6f7a58e13267c Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 22 Jul 2019 18:31:14 +0000 Subject: [PATCH] no line search as default option for CG --- src/SPIN/min_spin_oso_cg.cpp | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 21927d0d31..843f1e48f1 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -73,10 +73,7 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : nreplica = universe->nworlds; ireplica = universe->iworld; - if (nreplica > 1) - use_line_search = 0; // no line search for NEB - else - use_line_search = 1; + use_line_search = 0; // no line search as default option for CG discrete_factor = 10.0; }