git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4176 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/minimize.html

@@ -110,6 +110,12 @@ which case some other criterion will terminate the minimization.
 timestep.  Output is triggered by this timestep, e.g. thermodynamic
 output or dump and restart files.
 </P>
+<P>Using the <A HREF = "thermo_style.html">thermo_style custom</A> command with the
+<I>fmax</I> or <I>fnorm</I> keywords can be useful for monitoring the progress
+of the minimization.  Note that these outputs will be calculated only
+from forces on the atoms, and will not include any extra degrees of
+freedom, such as from the <A HREF = "fix_box_relax.html">fix box/relax</A> command.
+</P>
 <P>Following minimization, a statistical summary is printed that lists
 which convergence criterion caused the minimizer to stop, as well as
 information about the energy, force, final line search, and and
@@ -132,7 +138,8 @@ before and after minimization.  This is what the <I>ftol</I> parameter
 checks.
 </P>
 <P>The max-component force values are the absolute value of the largest
-component (x,y,z) in the global force vector.
+component (x,y,z) in the global force vector, i.e. the infinity-norm
+of the force vector.
 </P>
 <P>The alpha parameter for the line-search, when multiplied by the max
 force component (on the last iteration), gives the max distance any

doc/minimize.txt

@@ -107,6 +107,12 @@ During a minimization, the outer iteration count is treated as a
 timestep.  Output is triggered by this timestep, e.g. thermodynamic
 output or dump and restart files.
 
+Using the "thermo_style custom"_thermo_style.html command with the
+{fmax} or {fnorm} keywords can be useful for monitoring the progress
+of the minimization.  Note that these outputs will be calculated only
+from forces on the atoms, and will not include any extra degrees of
+freedom, such as from the "fix box/relax"_fix_box_relax.html command.
+
 Following minimization, a statistical summary is printed that lists
 which convergence criterion caused the minimizer to stop, as well as
 information about the energy, force, final line search, and and
@@ -129,7 +135,8 @@ before and after minimization.  This is what the {ftol} parameter
 checks.
 
 The max-component force values are the absolute value of the largest
-component (x,y,z) in the global force vector.
+component (x,y,z) in the global force vector, i.e. the infinity-norm
+of the force vector.
 
 The alpha parameter for the line-search, when multiplied by the max
 force component (on the last iteration), gives the max distance any

doc/thermo_style.html

@@ -29,6 +29,7 @@
                           vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
 			  xy, xz, yz, xlat, ylat, zlat,
 			  pxx, pyy, pzz, pxy, pxz, pyz,
+			  fmax, fnorm,
 			  c_ID, c_ID[I], c_ID[I][J],
                           f_ID, f_ID[I], f_ID[I][J],
                           v_name
@@ -62,6 +63,8 @@
       xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
       xlat,ylat,zlat = lattice spacings as calculated by <A HREF = "lattice.html">lattice</A> command
       pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
+      fmax = max component of force on any atom in any dimension
+      fnorm = length of force vector for all atoms
       c_ID = global scalar value calculated by a compute with ID
       c_ID[I] = Ith component of global vector calculated by a compute with ID
       c_ID[I][J] = I,J component of global array calculated by a compute with ID
@@ -127,7 +130,7 @@ use the thermo_modify command after it.
 <HR>
 
 <P>Several of the thermodynamic quantities require a temperature to be
-computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx etc".  By
+computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx", etc.  By
 default this is done by using a <I>temperature</I> compute which is created
 when LAMMPS starts up, as if this command had been issued:
 </P>
@@ -221,6 +224,14 @@ steps.  The <I>tpcpu</I> keyword does not attempt to track any changes in
 timestep size, e.g. due to using the <A HREF = "fix_dt_reset.html">fix dt/reset</A>
 command.
 </P>
+<P>The <I>fmax</I> and <I>fnorm</I> keywords are useful for monitoring the progress
+of an <A HREF = "minimize.html">energy minimization</A>.  The <I>fmax</I> keyword
+calculates the maximum force in any dimension on any atom in the
+system, or the infinity-norm of the force vector for the system.  The
+<I>fnorm</I> keyword calculates the 2-norm or length of the force vector.
+</P>
+<HR>
+
 <P>The <I>c_ID</I> and <I>c_ID[I]</I> and <I>c_ID[I][J]</I> keywords allow global
 values calculated by a compute to be output.  As discussed on the
 <A HREF = "compute.html">compute</A> doc page, computes can calculate global,

doc/thermo_style.txt

@@ -24,6 +24,7 @@ args = list of arguments for a particular style :l
                           vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
 			  xy, xz, yz, xlat, ylat, zlat,
 			  pxx, pyy, pzz, pxy, pxz, pyz,
+			  fmax, fnorm,
 			  c_ID, c_ID\[I\], c_ID\[I\]\[J\],
                           f_ID, f_ID\[I\], f_ID\[I\]\[J\],
                           v_name
@@ -57,6 +58,8 @@ args = list of arguments for a particular style :l
       xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
       xlat,ylat,zlat = lattice spacings as calculated by "lattice"_lattice.html command
       pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
+      fmax = max component of force on any atom in any dimension
+      fnorm = length of force vector for all atoms
       c_ID = global scalar value calculated by a compute with ID
       c_ID\[I\] = Ith component of global vector calculated by a compute with ID
       c_ID\[I\]\[J\] = I,J component of global array calculated by a compute with ID
@@ -121,7 +124,7 @@ use the thermo_modify command after it.
 :line
 
 Several of the thermodynamic quantities require a temperature to be
-computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx etc".  By
+computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx", etc.  By
 default this is done by using a {temperature} compute which is created
 when LAMMPS starts up, as if this command had been issued:
 
@@ -215,6 +218,14 @@ steps.  The {tpcpu} keyword does not attempt to track any changes in
 timestep size, e.g. due to using the "fix dt/reset"_fix_dt_reset.html
 command.
 
+The {fmax} and {fnorm} keywords are useful for monitoring the progress
+of an "energy minimization"_minimize.html.  The {fmax} keyword
+calculates the maximum force in any dimension on any atom in the
+system, or the infinity-norm of the force vector for the system.  The
+{fnorm} keyword calculates the 2-norm or length of the force vector.
+
+:line
+
 The {c_ID} and {c_ID\[I\]} and {c_ID\[I\]\[J\]} keywords allow global
 values calculated by a compute to be output.  As discussed on the
 "compute"_compute.html doc page, computes can calculate global,