count each force computation as one simulation step. this avoids accessing uninitialized data, too.

src/USER-PHONON/dynamical_matrix.cpp

@@ -258,6 +258,7 @@ void DynamicalMatrix::calculateMatrix()
 
     if (comm->me == 0 && screen) fprintf(screen,"Calculating Dynamical Matrix...\n");
 
+    update->nsteps = 0;
     for (bigint i=1; i<=natoms; i++){
         local_idx = atom->map(i);
         for (bigint alpha=0; alpha<3; alpha++){
@@ -390,6 +391,7 @@ void DynamicalMatrix::update_force()
         comm->reverse_comm();
         timer->stamp(Timer::COMM);
     }
+    ++ update->nsteps;
 }
 
 /* ----------------------------------------------------------------------
@@ -545,4 +547,4 @@ void DynamicalMatrix::create_groupmap()
     delete[] displs;
     delete[] sub_groupmap;
     delete[] temp_groupmap;
-}
+}