lammps · akohlmey · Oct 5, 2019 · Jun 27, 2019 · Jun 27, 2019 · Jun 27, 2019
diff --git a/doc/src/Eqs/norm_inf.jpg b/doc/src/Eqs/norm_inf.jpg
diff --git a/doc/src/Eqs/norm_inf.tex b/doc/src/Eqs/norm_inf.tex
@@ -0,0 +1,15 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    || \vec{F} ||_{inf} 
+    = {\rm max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, 
+    |F_N^1|, |F_N^2|, |F_N^3|\right)
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/norm_max.jpg b/doc/src/Eqs/norm_max.jpg
diff --git a/doc/src/Eqs/norm_max.tex b/doc/src/Eqs/norm_max.tex
@@ -0,0 +1,15 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    % \left| \left| \vec{F} \right| \right|_2 
+    || \vec{F} ||_{max} 
+    = {\rm max}\left(||\vec{F}_1||, \cdots, ||\vec{F}_N||\right)
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/norm_two.jpg b/doc/src/Eqs/norm_two.jpg
diff --git a/doc/src/Eqs/norm_two.tex b/doc/src/Eqs/norm_two.tex
@@ -0,0 +1,15 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    % \left| \left| \vec{F} \right| \right|_2 
+    || \vec{F} ||_{2} 
+    = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N}
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/fix_nve_spin.txt b/doc/src/fix_nve_spin.txt
@@ -27,10 +27,16 @@ fix 1 all nve/spin lattice no :pre
 
 Perform a symplectic integration for the spin or spin-lattice system.
 
-The {lattice} keyword defines if the spins are integrated on a lattice
-of fixed atoms (lattice = no), or if atoms are moving (lattice = yes).
+The {lattice} keyword defines whether the spins are integrated on a 
+fixed or moving lattice. 
 
-By default (lattice = yes), a spin-lattice integration is performed.
+If {lattice}=yes, the equations of motion of the atoms are integrated, 
+and a combined spin and lattice calculation is performed.
+This is the default option.
+
+If {lattice}=no, the equations of motion of the atoms are not
+integrated. The lattice degrees of freedom are frozen, and a
+spin dynamics only calculation is performed.
 
 The {nve/spin} fix applies a Suzuki-Trotter decomposition to
 the equations of motion of the spin lattice system, following the scheme:
@@ -63,7 +69,8 @@ instead of "array" is also valid.
 
 "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html
 
-[Default:] none
+[Default:] By default (lattice = yes), a spin-lattice integration is 
+performed.
 
 :line
 

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
@@ -13,11 +13,15 @@ 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}
+keyword = {dmax} or {line} or {norm} 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}
-    backtrack,quadratic,forcezero = style of linesearch to use
+  {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none}
+    backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use 
+  {norm} value = {two} or {max}
+    two = Euclidean two-norm (length of 3N vector)
+    inf = max force component across all 3-vectors
+    max = max force norm across all 3-vectors
   {alpha_damp} value = damping
     damping = fictitious Gilbert damping for spin minimization (adim)
   {discrete_factor} value = factor
@@ -69,6 +73,28 @@ difference of two large values (energy before and energy after) and
 that difference may be smaller than machine epsilon even if atoms
 could move in the gradient direction to reduce forces further.
 
+The choice of a norm can be modified for the min styles {cg}, {sd}, 
+{quickmin}, {fire}, {spin}, {spin/cg} and {spin/lbfgs} using 
+the {norm} keyword.
+The default {two} norm computes the 2-norm (Euclidean length) of the
+global force vector:
+
+:c,image(Eqs/norm_two.jpg) 
+
+The {max} norm computes the length of the 3-vector force 
+for each atom  (2-norm), and takes the maximum value of those across 
+all atoms
+
+:c,image(Eqs/norm_max.jpg) 
+
+The {inf} norm takes the maximum component across the forces of
+all atoms in the system: 
+
+:c,image(Eqs/norm_inf.jpg) 
+
+For the min styles {spin}, {spin/cg} and {spin/lbfgs}, the force
+norm is replaced by the spin-torque norm.
+
 Keywords {alpha_damp} and {discrete_factor} only make sense when
 a "min_spin"_min_spin.html command is declared.
 Keyword {alpha_damp} defines an analog of a magnetic Gilbert
@@ -77,15 +103,33 @@ a given magnetic system.
 Keyword {discrete_factor} defines a discretization factor for the
 adaptive timestep used in the {spin} minimization.
 See "min_spin"_min_spin.html for more information about those
-quantities.
-Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.
+quantities. 
+
+The choice of a line search algorithm for the {spin/cg} and
+{spin/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} performs the line search based on a cubic interpolation
+of the energy along the search direction. The {spin_none} keyword
+deactivates the line search procedure.
+The {spin_none} is a default value for {line} keyword for both {spin/lbfgs}
+and {spin/cg}. Convergence of {spin/lbfgs} can be more robust if
+{spin_cubic} line search is used.
 
-[Restrictions:] none
+[Restrictions:] 
+
+For magnetic GNEB calculations, only {spin_none} value for {line} keyword can be used
+when styles {spin/cg} and {spin/lbfgs} are employed.
+See "neb/spin"_neb_spin.html for more explanation.
 
 [Related commands:]
 
 "min_style"_min_style.html, "minimize"_minimize.html
 
 [Default:]
 
-The option defaults are dmax = 0.1 and line = quadratic.
+The option defaults are dmax = 0.1, line = quadratic and norm = two.
+
+For the {spin}, {spin/cg} and {spin/lbfgs} styles, the
+option defaults are alpha_damp = 1.0, discrete_factor = 10.0,
+line = spin_none, and norm = euclidean.
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
@@ -6,14 +6,19 @@
 :line
 
 min_style spin command :h3
+min_style spin/cg command :h3
+min_style spin/lbfgs command :h3
 
 [Syntax:]
 
-min_style spin :pre
+min_style spin 
+min_style spin/cg 
+min_style spin/lbfgs :pre
 
 [Examples:]
 
-min_style       spin :pre
+min_style 	spin/lbfgs 
+min_modify      line spin_cubic discrete_factor 10.0 :pre
 
 [Description:]
 
@@ -46,10 +51,39 @@ definition of this timestep.
 {discrete_factor} can be defined with the "min_modify"_min_modify.html
 command.
 
-NOTE: The {spin} style replaces the force tolerance by a torque
-tolerance. See "minimize"_minimize.html for more explanation.
+Style {spin/cg} defines an orthogonal spin optimization
+(OSO) combined to a conjugate gradient (CG) algorithm. 
+The "min_modify"_min_modify.html command can be used to
+couple the {spin/cg} to a line search procedure, and to modify the 
+discretization factor {discrete_factor}.
+By default, style {spin/cg} does not employ the line search procedure 
+and uses the adaptive time-step technique in the same way as style {spin}.
 
-[Restrictions:]
+Style {spin/lbfgs} defines an orthogonal spin optimization
+(OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno 
+(L-BFGS) algorithm.
+By default, style {spin/lbfgs} does not employ line search procedure.
+If the line search procedure is not used then the discrete factor defines
+the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}.
+The default value for Kappa is 10.
+The {spin_cubic} line search can improve the convergence of the 
+{spin/lbfgs} algorithm.
+
+The "min_modify"_min_modify.html command can be used to
+activate the line search procedure, and to modify the
+discretization factor {discrete_factor}. 
+
+For more information about styles {spin/cg} and {spin/lbfgs}, 
+see their implementation reported in "(Ivanov)"_#Ivanov1.
+
+NOTE: All the {spin} styles replace the force tolerance by a torque
+tolerance. See "minimize"_minimize.html for more explanation. 
+
+NOTE: The {spin/cg} and {spin/lbfgs} styles can be used
+for magnetic NEB calculations only if the line search procedure
+is deactivated. See "neb/spin"_neb_spin.html for more explanation. 
+
+[Restrictions:] 
 
 This minimization procedure is only applied to spin degrees of
 freedom for a frozen lattice configuration.
@@ -61,5 +95,10 @@ freedom for a frozen lattice configuration.
 
 [Default:]
 
-The option defaults are {alpha_damp} = 1.0 and {discrete_factor} =
-10.0.
+The option defaults are {alpha_damp} = 1.0, {discrete_factor} =
+10.0, {line} = spin_none and {norm} = euclidean.
+
+:line
+
+:link(Ivanov1)
+[(Ivanov)] Ivanov, Uzdin, Jonsson. arXiv preprint arXiv:1904.02669, (2019).
diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt
@@ -11,7 +11,7 @@ min_style command :h3
 
 min_style style :pre
 
-style = {cg} or {cg/kk} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul
+style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin/cg} or {spin/lbfgs} :ul
 
 [Examples:]
 
@@ -64,11 +64,25 @@ a minimization.
 
 Style {spin} is a damped spin dynamics with an adaptive
 timestep.
-See the "min/spin"_min_spin.html doc page for more information.
+
+Style {spin/cg} uses an orthogonal spin optimization (OSO)
+combined to a conjugate gradient (CG) approach to minimize spin
+configurations. 
+
+Style {spin/lbfgs} uses an orthogonal spin optimization (OSO)
+combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno
+(LBFGS) approach to minimize spin configurations. 
+
+See the "min/spin"_min_spin.html doc page for more information
+about the {spin}, {spin/cg} and {spin/lbfgs} styles.
 
 Either the {quickmin} and {fire} styles are useful in the context of
 nudged elastic band (NEB) calculations via the "neb"_neb.html command.
 
+Either the {spin}, {spin/cg} and {spin/lbfgs} styles are useful 
+in the context of magnetic geodesic nudged elastic band (GNEB) calculations 
+via the "neb/spin"_neb_spin.html command.
+
 NOTE: The damped dynamic minimizers use whatever timestep you have
 defined via the "timestep"_timestep.html command.  Often they will
 converge more quickly if you use a timestep about 10x larger than you

diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt
@@ -104,12 +104,13 @@ the line search fails because the step distance backtracks to 0.0
 the number of outer iterations or timesteps exceeds {maxiter}
 the number of total force evaluations exceeds {maxeval} :ul
 
-NOTE: the "minimization style"_min_style.html {spin} replaces
+NOTE: the "minimization style"_min_style.html {spin},
+{spin/cg}, and {spin/lbfgs} replace
 the force tolerance {ftol} by a torque tolerance.
-The minimization procedure stops if the 2-norm (length) of the
-global torque vector (defined as the cross product between the
-spins and their precession vectors omega) is less than {ftol},
-or if any of the other criteria are met.
+The minimization procedure stops if the 2-norm (length) of the torque vector on atom
+(defined as the cross product between the
+atomic spin and its precession vectors omega) is less than {ftol},
+or if any of the other criteria are met. Torque have the same units as the energy.
 
 NOTE: You can also use the "fix halt"_fix_halt.html command to specify
 a general criterion for exiting a minimization, that is a calculation

diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt
@@ -59,9 +59,9 @@ performance speed-up you would see with one or more physical
 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.
+NOTE: As explained below, a GNEB calculation performs a
+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.
@@ -170,10 +170,11 @@ command is issued.
 :line
 
 A NEB calculation proceeds in two stages, each of which is a
-minimization procedure, performed via damped dynamics.  To enable
-this, you must first define a damped spin dynamics
-"min_style"_min_style.html, using the {spin} style (see
-"min_spin"_min_spin.html for more information).
+minimization procedure.  To enable
+this, you must first define a
+"min_style"_min_style.html, using either the {spin},
+{spin/cg}, or {spin/lbfgs} style (see
+"min_spin"_min_spin.html for more information).  
 The other styles cannot be used, since they relax the lattice
 degrees of freedom instead of the spins.
 
@@ -358,6 +359,9 @@ This command can only be used if LAMMPS was built with the SPIN
 package.  See the "Build package"_Build_package.html doc
 page for more info.
 
+For magnetic GNEB calculations, only {spin_none} value for {line} keyword can be used
+when styles {spin/cg} and {spin/lbfgs} are employed.
+
 :line
 
 [Related commands:]

diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt
@@ -25,9 +25,8 @@ pair_coeff * * 10.0
 pair_coeff 2 3 8.0 :pre
 
 pair_style spin/dipole/long 9.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
-pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
+pair_coeff * * 10.0
+pair_coeff 2 3 6.0 :pre
 
 [Description:]
 

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
@@ -275,6 +275,7 @@ Broadwell
 Broglie
 brownian
 brownw
+Broyden
 Bryantsev
 Btarget
 btype
@@ -988,6 +989,7 @@ gmask
 Gmask
 gneb
 GNEB
+Goldfarb
 googlemail
 Gordan
 GPa
@@ -1405,6 +1407,7 @@ Laupretre
 lavenderblush
 lawngreen
 lB
+lbfgs
 lbl
 LBtype
 lcbop
@@ -2041,6 +2044,7 @@ Orsi
 ortho
 orthonormal
 orthorhombic
+oso
 ot
 Otype
 Ouldridge
@@ -2513,6 +2517,7 @@ setvel
 sfftw
 Sg
 Shan
+Shanno
 shapex
 shapey
 shapez