git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15387 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-OMP/fix_omp.cpp

@@ -105,6 +105,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
   // print summary of settings
 
   if (comm->me == 0) {
+#if defined(_OPENMP)
     const char * const nmode = _neighbor ? "multi-threaded" : "serial";
 
     if (screen) {
@@ -118,6 +119,10 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
 	fprintf(logfile,"set %d OpenMP thread(s) per MPI task\n", nthreads);
       fprintf(logfile,"using %s neighbor list subroutines\n", nmode);
     }
+#else
+    error->warning(FLERR,"OpenMP support not enabled during compilation; "
+                         "using 1 thread only.");
+#endif
   }
 
   // allocate list for per thread accumulator manager class instances

src/comm.cpp

@@ -87,7 +87,8 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
   } else if (getenv("OMP_NUM_THREADS") == NULL) {
     nthreads = 1;
     if (me == 0)
-      error->warning(FLERR,"OMP_NUM_THREADS environment is not set.");
+      error->warning(FLERR,"OMP_NUM_THREADS environment is not set. "
+                           "Defaulting to 1 thread.");
   } else {
     nthreads = omp_get_max_threads();
   }

src/compute_centro_atom.cpp

@@ -273,7 +273,7 @@ void ComputeCentroAtom::compute_peratom()
 	    double rsq = delx*delx + dely*dely + delz*delz;
 	    pairs[n++] = rsq;
 	    
-	    if (rsq < rsq2)
+	    if (rsq < rsq2) {
 	      if (rsq < rsq1) {
 		rsq2 = rsq1;
 		MathExtra::copy3(r1, r2);
@@ -283,6 +283,7 @@ void ComputeCentroAtom::compute_peratom()
 		rsq2 = rsq;
 		MathExtra::sub3(x[jj],x[kk],r2);
 	      }
+            }
 	  }
 	}
 

src/info.cpp

@@ -264,7 +264,8 @@ void Info::command(int narg, char **arg)
     }
     fprintf(out,"Nprocs = %d,   Nthreads = %d\n",
             comm->nprocs, comm->nthreads);
-    fprintf(out,"Processor grid = %d x %d x %d\n",comm->procgrid[0],
+    if (domain->box_exist)
+      fprintf(out,"Processor grid = %d x %d x %d\n",comm->procgrid[0],
             comm->procgrid[1], comm->procgrid[2]);
   }
 

src/pair_dpd.cpp

@@ -164,12 +164,13 @@ void PairDPD::compute(int eflag, int vflag)
 
 void PairDPD::allocate()
 {
+  int i,j;
   allocated = 1;
   int n = atom->ntypes;
 
   memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
       setflag[i][j] = 0;
 
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
@@ -178,6 +179,9 @@ void PairDPD::allocate()
   memory->create(a0,n+1,n+1,"pair:a0");
   memory->create(gamma,n+1,n+1,"pair:gamma");
   memory->create(sigma,n+1,n+1,"pair:sigma");
+  for (i = 0; i <= atom->ntypes; i++)
+    for (j = 0; j <= atom->ntypes; j++)
+      sigma[i][j] = gamma[i][j] = 0.0;
 }
 
 /* ----------------------------------------------------------------------

src/write_coeff.cpp

@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 void WriteCoeff::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"write_coeff command before simulation box is defined");
+    error->all(FLERR,"Write_coeff command before simulation box is defined");
 
   if (narg != 1) error->all(FLERR,"Illegal write_coeff command");
 
@@ -43,6 +43,9 @@ void WriteCoeff::command(int narg, char **arg)
   strcpy(file,"tmp.");
   strcat(file,arg[0]);
 
+  // initialize relevant styles
+  force->init();
+
   if (comm->me == 0) {
     char str[256], coeff[256];
     FILE *one = fopen(file,"wb+");
@@ -52,7 +55,6 @@ void WriteCoeff::command(int narg, char **arg)
     }
 
     if (force->pair && force->pair->writedata) {
-      force->pair->init();
       fprintf(one,"# pair_style %s\npair_coeff\n",force->pair_style);
       force->pair->write_data_all(one);
       fprintf(one,"end\n");
@@ -68,12 +70,14 @@ void WriteCoeff::command(int narg, char **arg)
       fprintf(one,"end\n");
     }
     if (force->dihedral && force->dihedral->writedata) {
-      fprintf(one,"# dihedral_style %s\ndihedral_coeff\n",force->dihedral_style);
+      fprintf(one,"# dihedral_style %s\ndihedral_coeff\n",
+              force->dihedral_style);
       force->dihedral->write_data(one);
       fprintf(one,"end\n");
     }
     if (force->improper && force->improper->writedata) {
-      fprintf(one,"# improper_style %s\nimproper_coeff\n",force->improper_style);
+      fprintf(one,"# improper_style %s\nimproper_coeff\n",
+              force->improper_style);
       force->improper->write_data(one);
       fprintf(one,"end\n");
     }