git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1602 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MAKE/Makefile.mac

@@ -5,10 +5,10 @@ SHELL = /bin/sh
 # System-specific settings
 
 CC =		c++
-CCFLAGS =	-O -I../STUBS -I/sw/include -DFFT_FFTW
+CCFLAGS =	-O -I../STUBS -DFFT_FFTW
 DEPFLAGS =	-M
 LINK =		c++
-LINKFLAGS =	-O -L/sw/lib
+LINKFLAGS =	-O
 USRLIB =	-lfftw ../STUBS/mpi.o
 SYSLIB = 
 SIZE =		size

src/fix_add_force.cpp

@@ -30,6 +30,9 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   xvalue = atof(arg[3]);
   yvalue = atof(arg[4]);
   zvalue = atof(arg[5]);
+
+  force_flag = 0;
+  foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -79,8 +82,14 @@ void FixAddForce::post_force(int vflag)
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
+  foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
+  force_flag = 0;
+
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
+      foriginal[0] += f[i][0];
+      foriginal[1] += f[i][1];
+      foriginal[2] += f[i][2];
       f[i][0] += xvalue;
       f[i][1] += yvalue;
       f[i][2] += zvalue;
@@ -100,3 +109,18 @@ void FixAddForce::min_post_force(int vflag)
 {
   post_force(vflag);
 }
+
+/* ----------------------------------------------------------------------
+   return components of total force on fix group before force was changed
+------------------------------------------------------------------------- */
+
+double FixAddForce::compute_vector(int n)
+{
+  // only sum across procs one time
+
+  if (force_flag == 0) {
+    MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
+    force_flag = 1;
+  }
+  return foriginal_all[n];
+}

src/fix_add_force.h

@@ -28,9 +28,12 @@ class FixAddForce : public Fix {
   void post_force(int);
   void post_force_respa(int, int, int);
   void min_post_force(int);
+  double compute_vector(int);
 
  private:
   double xvalue,yvalue,zvalue;
+  double foriginal[3],foriginal_all[3];
+  int force_flag;
   int nlevels_respa;
 };
 

src/fix_ave_force.cpp

@@ -98,33 +98,33 @@ void FixAveForce::post_force(int vflag)
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  double sum[3];
+  double foriginal[3];
-  sum[0] = sum[1] = sum[2] = 0.0;
+  foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
 
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      sum[0] += f[i][0];
+      foriginal[0] += f[i][0];
-      sum[1] += f[i][1];
+      foriginal[1] += f[i][1];
-      sum[2] += f[i][2];
+      foriginal[2] += f[i][2];
     }
 
   // average the force on participating atoms
   // add in requested amount
 
-  double sumall[3];
+  MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
-  MPI_Allreduce(sum,sumall,3,MPI_DOUBLE,MPI_SUM,world);
+  double fave[3];
-  sumall[0] = sumall[0]/ncount + xvalue;
+  fave[0] = foriginal_all[0]/ncount + xvalue;
-  sumall[1] = sumall[1]/ncount + yvalue;
+  fave[1] = foriginal_all[1]/ncount + yvalue;
-  sumall[2] = sumall[2]/ncount + zvalue;
+  fave[2] = foriginal_all[2]/ncount + zvalue;
 
   // set force of all participating atoms to same value
   // only for active dimensions
 
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      if (xflag) f[i][0] = sumall[0];
+      if (xflag) f[i][0] = fave[0];
-      if (yflag) f[i][1] = sumall[1];
+      if (yflag) f[i][1] = fave[1];
-      if (zflag) f[i][2] = sumall[2];
+      if (zflag) f[i][2] = fave[2];
     }
 }
 
@@ -141,27 +141,27 @@ void FixAveForce::post_force_respa(int vflag, int ilevel, int iloop)
     int *mask = atom->mask;
     int nlocal = atom->nlocal;
 
-    double sum[3];
+    double foriginal[3];
-    sum[0] = sum[1] = sum[2] = 0.0;
+    foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
 
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
-	sum[0] += f[i][0];
+	foriginal[0] += f[i][0];
-	sum[1] += f[i][1];
+	foriginal[1] += f[i][1];
-	sum[2] += f[i][2];
+	foriginal[2] += f[i][2];
       }
 
-    double sumall[3];
+    MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
-    MPI_Allreduce(sum,sumall,3,MPI_DOUBLE,MPI_SUM,world);
+    double fave[3];
-    sumall[0] = sumall[0]/ncount;
+    fave[0] = foriginal_all[0]/ncount;
-    sumall[1] = sumall[1]/ncount;
+    fave[1] = foriginal_all[1]/ncount;
-    sumall[2] = sumall[2]/ncount;
+    fave[2] = foriginal_all[2]/ncount;
 
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
-	if (xflag) f[i][0] = sumall[0];
+	if (xflag) f[i][0] = fave[0];
-	if (yflag) f[i][1] = sumall[1];
+	if (yflag) f[i][1] = fave[1];
-	if (zflag) f[i][2] = sumall[2];
+	if (zflag) f[i][2] = fave[2];
       }
   }
 }
@@ -172,3 +172,12 @@ void FixAveForce::min_post_force(int vflag)
 {
   post_force(vflag);
 }
+
+/* ----------------------------------------------------------------------
+   return components of total force on fix group before force was changed
+------------------------------------------------------------------------- */
+
+double FixAveForce::compute_vector(int n)
+{
+  return foriginal_all[n];
+}

src/fix_ave_force.h

@@ -28,10 +28,12 @@ class FixAveForce : public Fix {
   void post_force(int);
   void post_force_respa(int, int, int);
   void min_post_force(int);
+  double compute_vector(int);
 
  private:
   int xflag,yflag,zflag;
   double xvalue,yvalue,zvalue;
+  double foriginal_all[3];
   int ncount;
   int nlevels_respa;
 };

src/fix_set_force.cpp

@@ -142,7 +142,7 @@ void FixSetForce::min_post_force(int vflag)
 }
 
 /* ----------------------------------------------------------------------
-   return components of total force on fix group before reset
+   return components of total force on fix group before force was changed
 ------------------------------------------------------------------------- */
 
 double FixSetForce::compute_vector(int n)

src/fix_temp_berendsen.cpp

@@ -35,14 +35,14 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg != 6) error->all("Illegal fix temp/berendsen command");
 
-  t_start = atof(arg[3]);
-  t_stop = atof(arg[4]);
-  t_period = atof(arg[5]);
-
   // Berendsen thermostat should be applied every step
 
   nevery = 1;
 
+  t_start = atof(arg[3]);
+  t_stop = atof(arg[4]);
+  t_period = atof(arg[5]);
+
   // error checks
 
   if (t_period <= 0.0) error->all("Fix temp/berendsen period must be > 0.0");