New MPI algorithm (still to be checked)

examples/SPIN/in.co_magnetomech

@@ -8,6 +8,8 @@ dimension 3
 boundary p p p 
 #boundary f f f
 
+#newton off
+
 #setting atom_style to spin:
 atom_style spin
 
@@ -21,7 +23,7 @@ atom_modify map array
 ###########################
 
 lattice fcc 3.54
-region box block 0.0 8.0 0.0 8.0 0.0 8.0
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
 create_box 1 box
 create_atoms 1 box
 
@@ -36,21 +38,19 @@ group single_spin id 10
 mass		1 58.93
 
 #Setting spins orientation and moment 
-#set group all spin/random 31 1.72
+set group all spin/random 31 1.72
-set group all spin 1.72 0.0 0.0 1.0 
+#set group all spin 1.72 0.0 0.0 1.0 
-set group single_spin spin/random 11 1.72
+#set group single_spin spin/random 11 1.72
 
 velocity all create 200 4928459 rot yes dist gaussian
 
 #Magneto-mechanic interactions for bulk fcc Cobalt
 #pair_style pair/spin/exchange 4.0
 #pair_style eam/alloy
-#pair_style hybrid/overlay eam/alloy pair/spin/soc 4.0
 #pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
-#pair_style hybrid/overlay eam/alloy pair/spin/exchange 6.5
 pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
 
-pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
 #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co
 
 #pair_style pair/spin 4.0
@@ -114,6 +114,6 @@ thermo_modify   format float %20.15g
 dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz
 
 #Running the simulations for N timesteps
+#run 100
 run 10000
-#run 2
 

src/SPIN/fix_integration_spin.cpp

@@ -109,6 +109,7 @@ FixIntegrationSpin::~FixIntegrationSpin()
   memory->destroy(spj);
   memory->destroy(fmi);
   memory->destroy(fmj);
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -190,6 +191,7 @@ void FixIntegrationSpin::init()
    if (locklangevinspin->temp_flag == 1) temp_flag = 1;
   }
 
+
   // perform the sectoring if mpi integration
   if (mpi_flag) sectoring();
 
@@ -200,7 +202,6 @@ void FixIntegrationSpin::init()
 void FixIntegrationSpin::initial_integrate(int vflag)
 {
   double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy;
-  double cp[3],g[3]; 	
 	
   double **x = atom->x;	
   double **v = atom->v;
@@ -226,7 +227,20 @@ void FixIntegrationSpin::initial_integrate(int vflag)
     }
   }
 
-#define MPI_TEST
+//#define SEC  
+#define LIST
+
+#if defined LIST
+  //printf("sectors = %d \n",nsectors);
+  int adv_list[nsectors][nlocal];
+  int k[nsectors];
+  for (int j = 0; j < nsectors; j++) {
+    k[j] = 0;
+    for (int i = 0; i < nlocal; i++) {
+      adv_list[j][i] = 0;
+    }
+  }
+  int s, p;
 
   // update half s for all particles 
   if (extra == SPIN) {
@@ -234,6 +248,7 @@ void FixIntegrationSpin::initial_integrate(int vflag)
       int nseci;
       for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
         comm->forward_comm();
+	k[j] = 0;
         for (int i = 0; i < nlocal; i++) {
        	  xi[0] = x[i][0];
 	  xi[1] = x[i][1];
@@ -242,25 +257,23 @@ void FixIntegrationSpin::initial_integrate(int vflag)
 	  if (j != nseci) continue;
 	  ComputeInteractionsSpin(i);
     	  AdvanceSingleSpin(i,dts,sp,fm);
+	  adv_list[j][k[j]] = i;
+          k[j]++;   
       	}
-        #if defined MPI_TEST
-        MPI_Barrier(world);
-        #endif	
       }
-      for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal 
+      int ntest = 0;
-        comm->forward_comm();
+      for (int j = 0; j < nsectors; j++) {
-        for (int i = nlocal-1; i >= 0; i--) {
+	ntest += k[j];
-          xi[0] = x[i][0];
+      }
-          xi[1] = x[i][1];
+      if (ntest != nlocal) error->all(FLERR,"error, S(k[j]) != nlocal"); 
-          xi[2] = x[i][2];
+      
-          nseci = coords2sector(xi);
+      for (int j = nsectors-1; j >= 0; j--) {
-          if (j != nseci) continue;
+	comm->forward_comm();
-          ComputeInteractionsSpin(i);
+        for (int i = k[j]-1; i >= 0; i--) {
-          AdvanceSingleSpin(i,dts,sp,fm);
+          p = adv_list[j][i];
+	  ComputeInteractionsSpin(p);
+	  AdvanceSingleSpin(p,dts,sp,fm);
         }
-        #if defined MPI_TEST 
-        MPI_Barrier(world);
-        #endif	
       }
     } else if (mpi_flag == 0) { // serial seq. update
       comm->forward_comm(); // comm. positions of ghost atoms
@@ -276,6 +289,54 @@ void FixIntegrationSpin::initial_integrate(int vflag)
       }
     } else error->all(FLERR,"Illegal fix integration/spin command");
   }
+#endif
+
+
+#if defined SEC
+  // update half s for all particles 
+  if (extra == SPIN) {
+    if (mpi_flag == 1) { // mpi seq. update
+      int nseci;
+      for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
+        comm->forward_comm();
+        for (int i = 0; i < nlocal; i++) {
+       	  xi[0] = x[i][0];
+	  xi[1] = x[i][1];
+       	  xi[2] = x[i][2];
+       	  nseci = coords2sector(xi);
+	  if (j != nseci) continue;
+	  ComputeInteractionsSpin(i);
+    	  AdvanceSingleSpin(i,dts,sp,fm);
+      	}
+      }
+      for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal 
+        comm->forward_comm();
+        for (int i = nlocal-1; i >= 0; i--) {
+          xi[0] = x[i][0];
+          xi[1] = x[i][1];
+          xi[2] = x[i][2];
+          nseci = coords2sector(xi);
+          if (j != nseci) continue;
+          ComputeInteractionsSpin(i);
+          AdvanceSingleSpin(i,dts,sp,fm);
+        }    
+      }
+    } else if (mpi_flag == 0) { // serial seq. update
+      comm->forward_comm(); // comm. positions of ghost atoms
+      for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal
+        ComputeInteractionsSpin(i);
+        AdvanceSingleSpin(i,dts,sp,fm);
+      }
+      ComputeInteractionsSpin(nlocal-1);
+      AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1
+      for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal
+        ComputeInteractionsSpin(i);
+        AdvanceSingleSpin(i,dts,sp,fm);
+      }
+    } else error->all(FLERR,"Illegal fix integration/spin command");
+  }
+#endif
+
 
   // update x for all particles
   for (int i = 0; i < nlocal; i++) {
@@ -286,39 +347,27 @@ void FixIntegrationSpin::initial_integrate(int vflag)
       }
   }
 
+
+#if defined LIST
   // update half s for all particles 
   if (extra == SPIN) {
     if (mpi_flag == 1) { // mpi seq. update
       int nseci;
       for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
         comm->forward_comm(); 
-        for (int i = 0; i < nlocal; i++) {
+        for (int i = 0; i < k[j]; i++) {
-       	  xi[0] = x[i][0];
+	  p = adv_list[j][i];
-	  xi[1] = x[i][1];
+	  ComputeInteractionsSpin(p);
-       	  xi[2] = x[i][2];
+    	  AdvanceSingleSpin(p,dts,sp,fm);
-       	  nseci = coords2sector(xi);
-	  if (j != nseci) continue;
-	  ComputeInteractionsSpin(i);
-    	  AdvanceSingleSpin(i,dts,sp,fm);
       	}    
-        #if defined MPI_TEST 
-        MPI_Barrier(world);
-        #endif	
       }
       for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal 
         comm->forward_comm();
-        for (int i = nlocal-1; i >= 0; i--) {
+        for (int i = k[j]-1; i >= 0; i--) {
-          xi[0] = x[i][0];
+          p = adv_list[j][i];
-          xi[1] = x[i][1];
+	  ComputeInteractionsSpin(p);
-          xi[2] = x[i][2];
+          AdvanceSingleSpin(p,dts,sp,fm);
-          nseci = coords2sector(xi);
-          if (j != nseci) continue;
-          ComputeInteractionsSpin(i);
-          AdvanceSingleSpin(i,dts,sp,fm);
         }    
-        #if defined MPI_TEST 
-        MPI_Barrier(world);
-        #endif	
       }
     } else if (mpi_flag == 0) { // serial seq. update
       comm->forward_comm(); // comm. positions of ghost atoms
@@ -334,7 +383,52 @@ void FixIntegrationSpin::initial_integrate(int vflag)
       }
     } else error->all(FLERR,"Illegal fix integration/spin command");
   }
+#endif
 
+#if defined SEC
+  // update half s for all particles 
+  if (extra == SPIN) {
+    if (mpi_flag == 1) { // mpi seq. update
+      int nseci;
+      for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
+        comm->forward_comm(); 
+        for (int i = 0; i < nlocal; i++) {
+       	  xi[0] = x[i][0];
+	  xi[1] = x[i][1];
+       	  xi[2] = x[i][2];
+       	  nseci = coords2sector(xi);
+	  if (j != nseci) continue;
+	  ComputeInteractionsSpin(i);
+    	  AdvanceSingleSpin(i,dts,sp,fm);
+      	}    
+      }
+      for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal 
+        comm->forward_comm();
+        for (int i = nlocal-1; i >= 0; i--) {
+          xi[0] = x[i][0];
+          xi[1] = x[i][1];
+          xi[2] = x[i][2];
+          nseci = coords2sector(xi);
+          if (j != nseci) continue;
+          ComputeInteractionsSpin(i);
+          AdvanceSingleSpin(i,dts,sp,fm);
+        }    
+      }
+    } else if (mpi_flag == 0) { // serial seq. update
+      comm->forward_comm(); // comm. positions of ghost atoms
+      for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal
+        ComputeInteractionsSpin(i);
+        AdvanceSingleSpin(i,dts,sp,fm);
+      }
+      ComputeInteractionsSpin(nlocal-1);
+      AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1
+      for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal
+        ComputeInteractionsSpin(i);
+        AdvanceSingleSpin(i,dts,sp,fm);
+      }
+    } else error->all(FLERR,"Illegal fix integration/spin command");
+  }
+#endif
 
 }
 

src/SPIN/pair_spin_exchange.cpp

@@ -175,9 +175,9 @@ void PairSpinExchange::compute(int eflag, int vflag)
 	f[j][0] += fj[0];	 
         f[j][1] += fj[1];	  	  
         f[j][2] += fj[2];
-        fm[j][0] += fmj[0];	 
+        //fm[j][0] += fmj[0];	 
-        fm[j][1] += fmj[1];	  	  
+        //fm[j][1] += fmj[1];	  	  
-        fm[j][2] += fmj[2];
+        //fm[j][2] += fmj[2];
       }
  
       if (eflag) {