git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1388 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MEAM/pair_meam.cpp

@@ -824,7 +824,7 @@ int PairMEAM::pack_reverse_comm(int n, int first, double *buf)
     buf[m++] = t_ave[i][2];
   }
 
-  return m;
+  return 27;
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-EWALDN/pair_buck_coul.cpp

@@ -365,8 +365,8 @@ void PairBuckCoul::write_restart(FILE *fp)
       fwrite(&setflag[i][j],sizeof(int),1,fp);
       if (setflag[i][j]) {
 	fwrite(&buck_a_read[i][j],sizeof(double),1,fp);
-	fwrite(&buck_c_read[i][j],sizeof(double),1,fp);
 	fwrite(&buck_rho_read[i][j],sizeof(double),1,fp);
+	fwrite(&buck_c_read[i][j],sizeof(double),1,fp);
 	fwrite(&cut_buck_read[i][j],sizeof(double),1,fp);
       }
     }
@@ -391,13 +391,13 @@ void PairBuckCoul::read_restart(FILE *fp)
       if (setflag[i][j]) {
 	if (me == 0) {
 	  fread(&buck_a_read[i][j],sizeof(double),1,fp);
-	  fread(&buck_c_read[i][j],sizeof(double),1,fp);
 	  fread(&buck_rho_read[i][j],sizeof(double),1,fp);
+	  fread(&buck_c_read[i][j],sizeof(double),1,fp);
 	  fread(&cut_buck_read[i][j],sizeof(double),1,fp);
 	}
 	MPI_Bcast(&buck_a_read[i][j],1,MPI_DOUBLE,0,world);
-	MPI_Bcast(&buck_c_read[i][j],1,MPI_DOUBLE,0,world);
 	MPI_Bcast(&buck_rho_read[i][j],1,MPI_DOUBLE,0,world);
+	MPI_Bcast(&buck_c_read[i][j],1,MPI_DOUBLE,0,world);
 	MPI_Bcast(&cut_buck_read[i][j],1,MPI_DOUBLE,0,world);
       }
     }

src/displace_atoms.cpp

@@ -167,6 +167,8 @@ void DisplaceAtoms::command(int narg, char **arg)
   }
 
   // move atoms randomly
+  // makes atom result independent of what proc owns it via random->reset()
+
     
   if (style == RANDOM) {
     RanPark *random = new RanPark(lmp,1);

src/random_park.cpp

@@ -95,54 +95,44 @@ void RanPark::reset(int seed_init)
 }
 
 /* ----------------------------------------------------------------------
-   reset the seed based on atom position within box and ibase = caller seed
+   reset the seed based on atom coords and ibase = caller seed
-   combine 3 RNGs based on fractional position in box into one new seed
+   use hash function, treating user seed and coords as sequence of input ints
+   this is Jenkins One-at-a-time hash, see Wikipedia entry on hash tables
 ------------------------------------------------------------------------- */
 
 void RanPark::reset(int ibase, double *coord)
 {
-  // for orthogonal box, lamda = fractional position in box
+  int i;
-  // for triclinic box, convert to lamda coords
 
-  double lamda[3];
+  char *str = (char *) &ibase;
+  int n = sizeof(int);
 
-  if (domain->triclinic == 0) {
+  unsigned int hash = 0;
-    lamda[0] = (coord[0] - domain->boxlo[0]) / domain->prd[0];
+  for (i = 0; i < n; i++) {
-    lamda[1] = (coord[1] - domain->boxlo[1]) / domain->prd[1];
+    hash += str[i];
-    lamda[2] = (coord[2] - domain->boxlo[2]) / domain->prd[2];
+    hash += (hash << 10);
-  } else domain->x2lamda(coord,lamda);
+    hash ^= (hash >> 6);
+  }
 
-  // seed 1,2,3 = combination of atom coord in each dim and user-input seed
+  str = (char *) coord;
-  // map geometric extent into range of each of 3 RNGs
+  n = 3 * sizeof(double);
-  // warm-up each RNG by calling it twice
+  for (i = 0; i < n; i++) {
+    hash += str[i];
+    hash += (hash << 10);
+    hash ^= (hash >> 6);
+  }
 
-  int seed1,seed2,seed3;
+  hash += (hash << 3);
+  hash ^= (hash >> 11);
+  hash += (hash << 15);
 
-  seed1 = static_cast<int> (lamda[0] * IM1);
+  // keep 31 bits of unsigned int as new seed
-  seed1 = (seed1+ibase) % IM1;
-  seed1 = (seed1*IA1+IC1) % IM1;
-  seed1 = (seed1*IA1+IC1) % IM1;
 
-  seed2 = static_cast<int> (lamda[1] * IM2);
+  seed = hash & 0x7ffffff;
-  seed2 = (seed2+ibase) % IM2;
-  seed2 = (seed2*IA2+IC2) % IM2;
-  seed2 = (seed2*IA2+IC2) % IM2;
 
-  seed3 = static_cast<int> (lamda[2] * IM3);
+  // warm up the RNG
-  seed3 = (seed3+ibase) % IM3;
-  seed3 = (seed3*IA3+IC3) % IM3;
-  seed3 = (seed3*IA3+IC3) % IM3;
 
-  // fraction = 0-1 with giving each dim an equal weighting
+  for (i = 0; i < 5; i++) uniform();
-  // use fraction to reset Park/Miller RNG seed
-  // warm-up master RNG with new seed by calling it twice
-
-  double fraction = 1.0*seed1/(3*IM1) + 1.0*seed2/(3*IM2) + 1.0*seed3/(3*IM3);
-  seed = static_cast<int> (fraction*IM) + 1;
-  if (seed >= IM) seed = IM-1;
-
-  uniform();
-  uniform();
 }
 
 /* ---------------------------------------------------------------------- */

src/random_park.h

@@ -19,6 +19,7 @@
 namespace LAMMPS_NS {
 
 class RanPark : protected Pointers {
+  friend class Set;
  public:
   RanPark(class LAMMPS *, int);
   double uniform();

src/set.cpp

@@ -324,7 +324,7 @@ void Set::set(int keyword)
 /* ----------------------------------------------------------------------
    set an owned atom property randomly
    set seed based on atom tag
-   makes atom's result independent of what proc owns it
+   make atom result independent of what proc owns it
 ------------------------------------------------------------------------- */
 
 void Set::setrandom(int keyword)

src/velocity.cpp

@@ -170,6 +170,7 @@ void Velocity::create(int narg, char **arg)
   //    will never produce same V, independent of P
   //   GEOM = only loop over my atoms
   //    choose RNG for each atom based on its xyz coord (geometry)
+  //      via random->reset()
   //    will always produce same V, independent of P
   // adjust by factor for atom mass
   // for 2d, set Vz to 0.0

src/verlet.cpp

@@ -100,7 +100,7 @@ void Verlet::setup()
 
   ev_set(update->ntimestep);
   force_clear();
-  
+
   if (force->pair) force->pair->compute(eflag,vflag);
 
   if (atom->molecular) {