Commit MPI algorithm

examples/SPIN/in.co_magnetomech

@@ -83,7 +83,7 @@ fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
 fix 2 all langevin/spin 0.0 0.0 0.0 21
 
 #Magnetic integration fix
-fix 3 all integration/spin serial
+fix 3 all integration/spin mpi
 
 #compute real time, total magnetization, magnetic energy, and spin temperature
 #Iteration | Time | Mx | My | Mz | |M| | Em | Tm
@@ -115,5 +115,5 @@ dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz
 
 #Running the simulations for N timesteps
 run 10000
-#run 100
+#run 2
 

src/SPIN/atom_vec_spin.cpp

@@ -50,7 +50,8 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
   xcol_data = 4;
  
   forceclearflag = 1;
-  atom->mumag_flag = atom->sp_flag = 1;
+  atom->mumag_flag = 1;
+  atom->sp_flag = 1;
 
 }
 

src/SPIN/fix_integration_spin.cpp

@@ -94,7 +94,8 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) :
 }
 
 /* ---------------------------------------------------------------------- */
-FixIntegrationSpin::~FixIntegrationSpin(){
+FixIntegrationSpin::~FixIntegrationSpin()
+{
   //delete lockpairspin;
   //delete lockforcespin;
   memory->destroy(xi);
@@ -124,8 +125,6 @@ int FixIntegrationSpin::setmask()
 
 void FixIntegrationSpin::init()
 {
-  //FixNVE::init();       
-  
   // set timesteps
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
@@ -181,11 +180,6 @@ void FixIntegrationSpin::init()
     } 
   }
 
-  // set flags for the different magnetic interactions
-//  if (magpair_flag) {
-//    if (lockpairspinexchange->exch_flag == 1) exch_flag = 1;
-//  }
-
   if (magforce_flag) { 
     if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1;
     if (lockforcespin->aniso_flag == 1) aniso_flag = 1;
@@ -220,11 +214,6 @@ void FixIntegrationSpin::initial_integrate(int vflag)
   int *type = atom->type;
   int *mask = atom->mask;  
 
-//#define MAG_TEST
-#if defined MAG_TEST 
-  tagint *tag = atom->tag;
-#endif
-
   // advance spin-lattice system, vsrsv
   // update half v for all particles
   for (int i = 0; i < nlocal; i++) {
@@ -237,19 +226,14 @@ void FixIntegrationSpin::initial_integrate(int vflag)
     }
   }
 
+#define MPI_TEST
+
   // 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();
-#if defined MAG_TEST 
-        if (j == 0) {
-	  //for (int i = 0; i < nlocal; i++) {
-	    printf("L1: test atom i=%d, tagi=%d \n",0,tag[0]);
-	  //}
-	}
-#endif
         for (int i = 0; i < nlocal; i++) {
        	  xi[0] = x[i][0];
 	  xi[1] = x[i][1];
@@ -259,6 +243,9 @@ void FixIntegrationSpin::initial_integrate(int vflag)
 	  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();
@@ -271,6 +258,9 @@ void FixIntegrationSpin::initial_integrate(int vflag)
           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
@@ -302,13 +292,6 @@ void FixIntegrationSpin::initial_integrate(int vflag)
       int nseci;
       for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
         comm->forward_comm(); 
-#if defined MAG_TEST 
-        if (j == 0) {
-	  //for (int i = 0; i < nlocal; i++) {
-	    printf("L2 test atom i=%d, tagi=%d \n",0,tag[0]);
-	  //}
-	}
-#endif
         for (int i = 0; i < nlocal; i++) {
        	  xi[0] = x[i][0];
 	  xi[1] = x[i][1];
@@ -318,6 +301,9 @@ void FixIntegrationSpin::initial_integrate(int vflag)
 	  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();
@@ -330,6 +316,9 @@ void FixIntegrationSpin::initial_integrate(int vflag)
           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
@@ -363,12 +352,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii)
   int *type = atom->type;
   const int newton_pair = force->newton_pair;
 
-//#define SERIAL2
-#if defined SERIAL2
-  int num_j;  
-  tagint *tag = atom->tag;
-#endif
-
   // add test here
   if (exch_flag) { 
     inum = lockpairspinexchange->list->inum;
@@ -386,13 +369,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii)
   int vflag = 0;
   int pair_compute_flag = 1;
 
-//#define SERIAL1
-#if defined SERIAL1
-  if (mpi_flag == 0) {
-    comm->forward_comm();
-  }
-#endif
-
   // force computation for spin i
   i = ilist[ii];
   
@@ -416,17 +392,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii)
     itype = type[ii];
     jtype = type[j];
 
-#if defined SERIAL2    
-  if (mpi_flag == 0) {
-    if (j >= nlocal) {
-      num_j = atom->map(tag[j]);
-      sp[j][0] = sp[num_j][0];
-      sp[j][1] = sp[num_j][1];
-      sp[j][2] = sp[num_j][2];
-    }
-  }
-#endif
-
     spj[0] = sp[j][0];
     spj[1] = sp[j][1];
     spj[2] = sp[j][2];

src/SPIN/fix_integration_spin.h

@@ -45,7 +45,7 @@ class FixIntegrationSpin : public Fix {
  protected:
   int extra, mpi_flag;
 
-  // vel., force, and spin timesteps
+  // velocity, force, and spin timesteps
   double dtv,dtf,dts;
   
   // mag. interaction flags

src/SPIN/fix_langevin_spin.cpp

@@ -220,8 +220,6 @@ void FixLangevinSpin::add_temperature(double *fmi)
   double rz = sigma*(-1.0+2.0*random->uniform());
 #endif
 
-//  printf("test Gaussian vals: %g \n",rx);
-
   // adding the random field 
   fmi[0] += rx; 
   fmi[1] += ry;

src/SPIN/fix_langevin_spin.h

@@ -33,11 +33,9 @@ class FixLangevinSpin : public Fix {
   void setup(int);
 //  virtual void post_force(int);
   void post_force_respa(int, int, int);
-  // add transverse damping and temperature
-  void add_tdamping(double *, double *);
-  void add_temperature(double *);
-  // associated flags
-  int tdamp_flag, ldamp_flag, temp_flag;
+  void add_tdamping(double *, double *); // add transverse damping
+  void add_temperature(double *); // add temperature
+  int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags
 
  protected:
   double *spi, *fmi;