fully integrate ABC-FIRE and make it a min_modify option

doc/src/min_modify.rst

@@ -14,7 +14,7 @@ Syntax
 
   .. parsed-literal::
 
-     keyword = *dmax* or *line* or *norm* or *alpha_damp* or *discrete_factor* or *integrator* or *tmax*
+     keyword = *dmax* or *line* or *norm* or *alpha_damp* or *discrete_factor* or *integrator* or *abcfire* or *tmax*
        *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*
@@ -29,6 +29,9 @@ Syntax
          factor = discretization factor for adaptive spin timestep (adim)
        *integrator* value = *eulerimplicit* or *verlet* or *leapfrog* or *eulerexplicit*
          time integration scheme for fire minimization
+       *abcfire* value = yes or no (default no)
+         yes = use ABC-FIRE variant of fire minimization style
+         no  = use default FIRE variant of fire minimization style
        *tmax* value = factor
          factor = maximum adaptive timestep for fire minimization (adim)
 
@@ -149,6 +152,14 @@ reached your minimization criteria. This could happen when the system
 comes to be stuck in a local basin of the phase space.  *vdfmax* is the
 maximum number of consecutive iterations with P(t) < 0.
 
+.. versionadded:: TBD
+
+The *abcfire* keyword allows to activate the ABC-FIRE variant of the
+*fire* minimization algorithm. ABC-FIRE introduces an additional factor
+that modifies the bias and scaling of the velocities of the atoms during
+the mixing step :ref:`(Echeverri Restrepo) <EcheverriRestrepo>`.  This
+can lead to faster convergence of the minimizer.
+
 The :doc:`min_style <min_style>` *fire* is an optimized implementation of
 :doc:`min_style <min_style>` *fire/old*. It can however behave similarly
 to the *fire/old* style by using the following set of parameters:
@@ -184,3 +195,7 @@ For the *fire* style, the option defaults are integrator =
 eulerimplicit, tmax = 10.0, tmin = 0.02, delaystep = 20, dtgrow = 1.1,
 dtshrink = 0.5, alpha0 = 0.25, alphashrink = 0.99, vdfmax = 2000,
 halfstepback = yes and initialdelay = yes.
+
+.. _EcheverriRestrepo:
+
+**(EcheverriRestrepo)** Echeverri Restrepo, Andric, Comput Mater Sci, 218, 111978 (2023).

doc/src/min_style.rst

@@ -91,12 +91,12 @@ by this style, at the beginning of a minimization.
 Style *fire* is a damped dynamics method described in :ref:`(Bitzek)
 <Bitzek>`, which is similar to *quickmin* but adds a variable timestep
 and alters the projection operation to maintain components of the
-velocity non-parallel to the current force vector.  The velocity of
-each atom is initialized to 0.0 by this style, at the beginning of a
-minimization. This style correspond to an optimized version described
+velocity non-parallel to the current force vector.  The velocity of each
+atom is initialized to 0.0 by this style, at the beginning of a
+minimization.  This style correspond to an optimized version described
 in :ref:`(Guenole) <Guenole>` that include different time integration
-schemes and defaults parameters. The default parameters can be
-modified with the command :doc:`min_modify <min_modify>`.
+schemes and default parameters.  The default parameters can be modified
+with the command :doc:`min_modify <min_modify>`.
 
 Style *fire/old* is the original implementation of *fire* in Lammps,
 conserved for backward compatibility. The main differences regarding

doc/utils/sphinx-config/false_positives.txt

@@ -97,6 +97,7 @@ amu
 Amzallag
 analytical
 Anders
+Andric
 Andrienko
 Andzelm
 Ang
@@ -873,6 +874,7 @@ ebook
 ebt
 ec
 Ec
+Echeverri
 eco
 ecoul
 ecp
@@ -3042,6 +3044,7 @@ resquared
 REsquared
 restartfile
 restartinfo
+Restrepo
 rethrowing
 Revenga
 rewrap
@@ -4025,6 +4028,7 @@ Zi
 ziegenhain
 Ziegenhain
 zincblende
+zj
 Zj
 zlim
 zlo

src/min.cpp

@@ -72,6 +72,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
   delaystep_start_flag = 1;
   max_vdotf_negatif = 2000;
   alpha_final = 0.0;
+  abcflag = 0;
 
   elist_global = elist_atom = nullptr;
   vlist_global = vlist_atom = cvlist_atom = nullptr;
@@ -719,13 +720,17 @@ void Min::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"eulerexplicit") == 0) integrator = EULEREXPLICIT;
       else error->all(FLERR,"Illegal min_modify command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"abcfire") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      abcflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
     } else if (strcmp(arg[iarg],"line") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
-      if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
-      else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1;
-      else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = 2;
-      else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = 3;
-      else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = 4;
+      if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = BACKTRACK;
+      else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = QUADRATIC;
+      else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = FORCEZERO;
+      else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = SPIN_CUBIC;
+      else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = SPIN_NONE;
       else error->all(FLERR,"Illegal min_modify command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"norm") == 0) {

src/min.h

@@ -100,6 +100,7 @@ class Min : protected Pointers {
   int halfstepback_flag;         // half step backward when v.f <= 0.0
   int delaystep_start_flag;      // delay the initial dt_shrink
   int max_vdotf_negatif;         // maximum iteration with v.f > 0.0
+  int abcflag;                   // when 1 use ABC-FIRE variant instead of FIRE, default 0
 
   int nelist_global, nelist_atom;    // # of PE,virial computes to check
   int nvlist_global, nvlist_atom, ncvlist_atom;

src/min_abcfire.h

@@ -1,34 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef MINIMIZE_CLASS
-// clang-format off
-MinimizeStyle(abcfire,MinABCFire);
-// clang-format on
-#else
-
-#ifndef LMP_MIN_ABCFIRE_H
-#define LMP_MIN_ABCFIRE_H
-
-#include "min_fire.h"
-
-namespace LAMMPS_NS {
-
-class MinABCFire : public MinFire {
- public:
-  MinABCFire(class LAMMPS *_lmp) : MinFire(_lmp) { abcflag = true; }
-};
-}    // namespace LAMMPS_NS
-
-#endif
-#endif

src/min_fire.cpp

@@ -42,10 +42,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-MinFire::MinFire(LAMMPS *lmp) : Min(lmp)
-{
-  abcflag = false;
-}
+MinFire::MinFire(LAMMPS *lmp) : Min(lmp) {}
 
 /* ---------------------------------------------------------------------- */
 
@@ -77,17 +74,17 @@ void MinFire::setup_style()
   // print the parameters used within fire/abcfire into the log
 
   const char *integrator_names[] = {"eulerimplicit", "verlet", "leapfrog", "eulerexplicit"};
-  const char *yesno[] = {"yes", "no"};
+  const char *yesno[] = {"no", "yes"};
 
   if (comm->me == 0)
     utils::logmesg(lmp,
                    "  Parameters for {}:\n"
-                   "    {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} \n"
-                   "    {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} \n",
+                   "    {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} {:^11}\n"
+                   "    {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} {:^11}\n",
                    update->minimize_style, "dmax", "delaystep", "dtgrow", "dtshrink", "alpha0",
-                   "alphashrink", "tmax", "tmin", "integrator", "halfstepback", dmax, delaystep,
-                   dtgrow, dtshrink, alpha0, alphashrink, tmax, tmin, integrator_names[integrator],
-                   yesno[halfstepback_flag]);
+                   "alphashrink", "tmax", "tmin", "integrator", "halfstepback", "abcfire", dmax,
+                   delaystep, dtgrow, dtshrink, alpha0, alphashrink, tmax, tmin,
+                   integrator_names[integrator], yesno[halfstepback_flag], yesno[abcflag]);
 
   // initialize the velocities
 
@@ -140,8 +137,8 @@ int MinFire::iterate(int maxiter)
       break;
 
     default:
-      error->all(FLERR, "Unexpected integrator style {}; expected 1-{}",
-                 integrator, (int)EULEREXPLICIT);
+      error->all(FLERR, "Unexpected integrator style {}; expected 1-{}", integrator,
+                 (int) EULEREXPLICIT);
       return MAXITER;
   }
 }

src/min_fire.h

@@ -39,9 +39,6 @@ class MinFire : public Min {
   bigint last_negative, ntimestep_start;
   int vdotf_negatif, flagv0;
   template <int INTEGRATOR, bool ABCFLAG> int run_iterate(int);
-
- protected:
-  bool abcflag;
 };
 
 }    // namespace LAMMPS_NS