git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4915 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/min.cpp

@@ -347,12 +347,9 @@ void Min::setup_minimal(int flag)
 
 /* ----------------------------------------------------------------------
    perform minimization, calling iterate() for N steps
-   complete = 1 if caller wants to force N iterations (in every replica)
-   minimize command and PRD call with complete = 0
-   NEB calls with complete = 1
 ------------------------------------------------------------------------- */
 
-void Min::run(int n, int complete)
+void Min::run(int n)
 {
   // minimizer iterations
 
@@ -360,24 +357,7 @@ void Min::run(int n, int complete)
   stop_condition = iterate(n);
   stopstr = stopstrings(stop_condition);
 
-  // if early exit from iterate loop and complete flag set
-  // perform remaining dummy iterations
-
-  if (stop_condition && complete) {
-    int ntimestep;
-    while (niter - iter_start < n) {
-      ntimestep = ++update->ntimestep;
-      niter++;
-      ecurrent = energy_force(0);
-      if (output->next == ntimestep) {
-	timer->stamp();
-	output->write(ntimestep);
-	timer->stamp(TIME_OUTPUT);
-      }
-    }
-  }
-
-  // if early exit from iterate loop and complete flag not set
+  // if early exit from iterate loop:
   // set update->nsteps to niter for Finish stats to print
   // set output->next values to this timestep
   // call energy_force() to insure vflag is set when forces computed
@@ -385,7 +365,7 @@ void Min::run(int n, int complete)
   // add ntimestep to all computes that store invocation times
   //   since are hardwiring call to thermo/dumps and computes may not be ready
 
-  if (stop_condition && !complete) {
+  if (stop_condition) {
     update->nsteps = niter;
 
     if (update->restrict_output == 0) {

src/min.h

@@ -33,7 +33,7 @@ class Min : protected Pointers {
   void init();
   void setup();
   void setup_minimal(int);
-  void run(int,int);
+  void run(int);
   void cleanup();
   int request(class Pair *, int, double);
   double memory_usage() {return 0.0;}

src/min_fire.cpp

@@ -13,6 +13,7 @@
 
 #include "math.h"
 #include "min_fire.h"
+#include "universe.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
@@ -22,6 +23,10 @@
 
 using namespace LAMMPS_NS;
 
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+#define EPS_ENERGY 1.0e-8
+
 // same as in other min classes
 
 enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,ZEROQUAD};
@@ -76,7 +81,7 @@ void MinFire::reset_vectors()
 
 int MinFire::iterate(int maxiter)
 {
-  int ntimestep;
+  int ntimestep,flag,flagall;
   double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall;
   double scale1,scale2;
   double dtvone,dtv,dtfm;
@@ -173,11 +178,40 @@ int MinFire::iterate(int maxiter)
     eprevious = ecurrent;
     ecurrent = energy_force(0);
     neval++;
-    
-    // force tolerance criterion
 
-    //fdotf = fnorm_sqr();
-    //if (fdotf < update->ftol*update->ftol) return FTOL;
+    // energy tolerance criterion
+    // sync across replicas if running multi-replica minimization
+
+    if (update->etol > 0.0) {
+      if (update->multireplica == 0) {
+	if (fabs(ecurrent-eprevious) < 
+	    update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+	  return ETOL;
+      } else {
+	printf("EEE %g %g\n",ecurrent,eprevious);
+	if (fabs(ecurrent-eprevious) < 
+	    update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+	  flag = 0;
+	else flag = 1;
+	MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+	if (flagall == 0) return ETOL;
+      }
+    }
+
+    // force tolerance criterion
+    // sync across replicas if running multi-replica minimization
+
+    if (update->ftol > 0.0) {
+      fdotf = fnorm_sqr();
+      if (update->multireplica == 0) {
+	if (fdotf < update->ftol*update->ftol) return FTOL;
+      } else {
+	if (fdotf < update->ftol*update->ftol) flag = 0;
+	else flag = 1;
+	MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+	if (flagall == 0) return FTOL;
+      }
+    }
 
     // output for thermo, dump, restart files
 

src/min_quickmin.cpp

@@ -11,8 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "mpi.h"
 #include "math.h"
 #include "min_quickmin.h"
+#include "universe.h"
 #include "atom.h"
 #include "force.h"
 #include "update.h"
@@ -22,6 +24,10 @@
 
 using namespace LAMMPS_NS;
 
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+#define EPS_ENERGY 1.0e-8
+
 // same as in other min classes
 
 enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,ZEROQUAD};
@@ -65,11 +71,13 @@ void MinQuickMin::reset_vectors()
   if (nvec) fvec = atom->f[0];
 }
 
+/* ----------------------------------------------------------------------
+   minimization via QuickMin damped dynamics
 /* ---------------------------------------------------------------------- */
 
 int MinQuickMin::iterate(int maxiter)
 {
-  int ntimestep;
+  int ntimestep,flag,flagall;
   double vmax,vdotf,vdotfall,fdotf,fdotfall,scale;
   double dtvone,dtv,dtfm;
 
@@ -141,10 +149,39 @@ int MinQuickMin::iterate(int maxiter)
     ecurrent = energy_force(0);
     neval++;
 
-    // force tolerance criterion
+    // energy tolerance criterion
+    // sync across replicas if running multi-replica minimization
 
-    //fdotf = fnorm_sqr();
-    //if (fdotf < update->ftol*update->ftol) return FTOL;
+    if (update->etol > 0.0) {
+      if (update->multireplica == 0) {
+	if (fabs(ecurrent-eprevious) < 
+	    update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+	  return ETOL;
+      } else {
+	printf("EEE %g %g\n",ecurrent,eprevious);
+	if (fabs(ecurrent-eprevious) < 
+	    update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+	  flag = 0;
+	else flag = 1;
+	MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+	if (flagall == 0) return ETOL;
+      }
+    }
+
+    // force tolerance criterion
+    // sync across replicas if running multi-replica minimization
+
+    if (update->ftol > 0.0) {
+      fdotf = fnorm_sqr();
+      if (update->multireplica == 0) {
+	if (fdotf < update->ftol*update->ftol) return FTOL;
+      } else {
+	if (fdotf < update->ftol*update->ftol) flag = 0;
+	else flag = 1;
+	MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+	if (flagall == 0) return FTOL;
+      }
+    }
 
     // output for thermo, dump, restart files
 

src/minimize.cpp

@@ -51,7 +51,7 @@ void Minimize::command(int narg, char **arg)
   update->minimize->setup();
 
   timer->barrier_start(TIME_LOOP);
-  update->minimize->run(update->nsteps,0);
+  update->minimize->run(update->nsteps);
   timer->barrier_stop(TIME_LOOP);
 
   update->minimize->cleanup();

src/update.cpp

@@ -43,6 +43,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
   firststep = laststep = 0;
   beginstep = endstep = 0;
   setupflag = 0;
+  multireplica = 0;
 
   restrict_output = 0;
 

src/update.h

@@ -31,6 +31,7 @@ class Update : protected Pointers {
   int max_eval;                   // max force evaluations for minimizer
   int restrict_output;            // 1 if output should not write dump/restart
   int setupflag;                  // set when setup() is computing forces
+  int multireplica;               // 1 if min across replicas, else 0
 
   int eflag_global,eflag_atom;    // timestep global/peratom eng is tallied on
   int vflag_global,vflag_atom;    // ditto for virial