Using the thermo_style custom 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 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 @@ -132,7 +138,8 @@ 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 diff --git a/doc/minimize.txt b/doc/minimize.txt index 7360ba7783..c5597ebceb 100644 --- a/doc/minimize.txt +++ b/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 diff --git a/doc/thermo_style.html b/doc/thermo_style.html index 026d5a8f78..84a25ed14a 100644 --- a/doc/thermo_style.html +++ b/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 lattice 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.
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:
@@ -221,6 +224,14 @@ steps. The tpcpu keyword does not attempt to track any changes in timestep size, e.g. due to using the fix dt/reset command. +The fmax and fnorm keywords are useful for monitoring the progress +of an energy minimization. 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. +
+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 doc page, computes can calculate global, diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index 5c5818ccec..6661b97186 100644 --- a/doc/thermo_style.txt +++ b/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,