Loading doc/src/min_modify.txt +5 −5 Original line number Diff line number Diff line Loading @@ -13,7 +13,7 @@ min_modify command :h3 min_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} or {spin_cubic} or {spin_none} keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} {dmax} value = max max = maximum distance for line search to move (distance units) {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none} Loading Loading @@ -81,9 +81,9 @@ quantities. Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0. The choice of a line search algorithm for the {spin_oso_cg} and {spin_oso_lbfgs} can be specified via the {line} keyword. The {spin_cubic} and {spin_none} only make sense when those two when one of those two minimization styles is declared. {spin_oso_lbfgs} styles can be specified via the {line} keyword. The {spin_cubic} and {spin_none} only make sense when one of those two minimization styles is declared. The {spin_cubic} keyword activates the line search procedure when the {spin_oso_cg} algorithm is used. Loading @@ -93,7 +93,7 @@ the {spin_oso_lbfgs} algorithm is used. [Restrictions:] The line search procedure of styles {spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic NEB calculations. See "neb/spin"_neb_spin.html for more GNEB calculations. See "neb/spin"_neb_spin.html for more explanation. [Related commands:] Loading doc/src/min_spin.txt +3 −2 Original line number Diff line number Diff line Loading @@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre [Examples:] min_style spin_oso_lbfgs min_modify discrete_factor 10.0 line_search 0 :pre min_modify discrete_factor 10.0 line spin_none :pre [Description:] Loading Loading @@ -62,7 +62,8 @@ Style {spin_oso_lbfgs} defines an orthogonal spin optimization (LBFGS) algorithm. By default, style {spin_oso_lbfgs} uses a line search procedure. The "min_modify"_min_modify.html command can be used to deactivate the line search procedure. deactivate the line search procedure, and to modify the discretization factor {discrete_factor}. For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, see their implementation reported in "(Ivanov)"_#Ivanov1. Loading doc/src/neb_spin.txt +2 −2 Original line number Diff line number Diff line Loading @@ -60,8 +60,8 @@ processors per replica. See the "Howto replica"_Howto_replica.html doc page for further discussion. NOTE: As explained below, a GNEB calculation performs a damped dynamics minimization across all the replicas. The "spin"_min_spin.html style minimizer has to be defined in your input script. minimization across all the replicas. One of the "spin"_min_spin.html style minimizers has to be defined in your input script. When a GNEB calculation is performed, it is assumed that each replica is running the same system, though LAMMPS does not check for this. Loading examples/SPIN/spinmin/in.spinmin_cg.bfo +1 −1 Original line number Diff line number Diff line Loading @@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin/oso_cg min_modify discrete_factor 10.0 line_search 0 min_modify discrete_factor 10.0 line spin_cubic minimize 1.0e-10 1.0e-10 10000 1000 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo +1 −1 Original line number Diff line number Diff line Loading @@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin/oso_lbfgs min_modify discrete_factor 10.0 line_search 1 min_modify discrete_factor 10.0 line spin_none minimize 1.0e-15 1.0e-10 10000 1000 Loading
doc/src/min_modify.txt +5 −5 Original line number Diff line number Diff line Loading @@ -13,7 +13,7 @@ min_modify command :h3 min_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} or {spin_cubic} or {spin_none} keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} {dmax} value = max max = maximum distance for line search to move (distance units) {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none} Loading Loading @@ -81,9 +81,9 @@ quantities. Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0. The choice of a line search algorithm for the {spin_oso_cg} and {spin_oso_lbfgs} can be specified via the {line} keyword. The {spin_cubic} and {spin_none} only make sense when those two when one of those two minimization styles is declared. {spin_oso_lbfgs} styles can be specified via the {line} keyword. The {spin_cubic} and {spin_none} only make sense when one of those two minimization styles is declared. The {spin_cubic} keyword activates the line search procedure when the {spin_oso_cg} algorithm is used. Loading @@ -93,7 +93,7 @@ the {spin_oso_lbfgs} algorithm is used. [Restrictions:] The line search procedure of styles {spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic NEB calculations. See "neb/spin"_neb_spin.html for more GNEB calculations. See "neb/spin"_neb_spin.html for more explanation. [Related commands:] Loading
doc/src/min_spin.txt +3 −2 Original line number Diff line number Diff line Loading @@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre [Examples:] min_style spin_oso_lbfgs min_modify discrete_factor 10.0 line_search 0 :pre min_modify discrete_factor 10.0 line spin_none :pre [Description:] Loading Loading @@ -62,7 +62,8 @@ Style {spin_oso_lbfgs} defines an orthogonal spin optimization (LBFGS) algorithm. By default, style {spin_oso_lbfgs} uses a line search procedure. The "min_modify"_min_modify.html command can be used to deactivate the line search procedure. deactivate the line search procedure, and to modify the discretization factor {discrete_factor}. For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, see their implementation reported in "(Ivanov)"_#Ivanov1. Loading
doc/src/neb_spin.txt +2 −2 Original line number Diff line number Diff line Loading @@ -60,8 +60,8 @@ processors per replica. See the "Howto replica"_Howto_replica.html doc page for further discussion. NOTE: As explained below, a GNEB calculation performs a damped dynamics minimization across all the replicas. The "spin"_min_spin.html style minimizer has to be defined in your input script. minimization across all the replicas. One of the "spin"_min_spin.html style minimizers has to be defined in your input script. When a GNEB calculation is performed, it is assumed that each replica is running the same system, though LAMMPS does not check for this. Loading
examples/SPIN/spinmin/in.spinmin_cg.bfo +1 −1 Original line number Diff line number Diff line Loading @@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin/oso_cg min_modify discrete_factor 10.0 line_search 0 min_modify discrete_factor 10.0 line spin_cubic minimize 1.0e-10 1.0e-10 10000 1000
examples/SPIN/spinmin/in.spinmin_lbfgs.bfo +1 −1 Original line number Diff line number Diff line Loading @@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin/oso_lbfgs min_modify discrete_factor 10.0 line_search 1 min_modify discrete_factor 10.0 line spin_none minimize 1.0e-15 1.0e-10 10000 1000
