git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9409 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/accelerator_omp.h

@@ -11,14 +11,17 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#ifndef LMP_ACCELERATOR_OMP_H
+// NOTE: this file is *supposed* to be included multiple times
-#define LMP_ACCELERATOR_OMP_H
-
-// true interface to USER-OMP, used in Neighbor class header file
-// used when USER-OMP is installed
 
 #ifdef LMP_USER_OMP
 
+// true interface to USER-OMP
+
+// this part is used inside the neighbor.h header file to
+// add functions to the Neighbor class definition
+
+#ifdef LMP_INSIDE_NEIGHBOR_H
+
   void half_nsq_no_newton_omp(class NeighList *);
   void half_nsq_no_newton_ghost_omp(class NeighList *);
   void half_nsq_newton_omp(class NeighList *);
@@ -53,11 +56,37 @@
   void respa_bin_newton_omp(class NeighList *);
   void respa_bin_newton_tri_omp(class NeighList *);
 
-#else
+#else /* !LMP_INSIDE_NEIGHBOR_H */
+
+// provide a DomainOMP class with some overrides for Domain
+#include "domain.h"
+
+#ifndef LMP_DOMAIN_OMP_H
+#define LMP_DOMAIN_OMP_H
+
+namespace LAMMPS_NS {
+
+class DomainOMP : public Domain {
+ public:
+  DomainOMP(class LAMMPS *lmp) : Domain(lmp) {};
+  virtual ~DomainOMP() {};
+
+  // multi-threaded versions
+  virtual void pbc();
+  virtual void lamda2x(int);
+  virtual void x2lamda(int);
+};
+}
+
+#endif /* LMP_DOMAIN_OMP_H */
+#endif /* !LMP_INSIDE_NEIGHBOR_H */
+
+#else /* !LMP_USER_OMP */
 
-// dummy interface to USER-OMP
 // needed for compiling Neighbor class when USER-OMP is not installed
 
+#ifdef LMP_INSIDE_NEIGHBOR_H
+
   void half_nsq_no_newton_omp(class NeighList *) {}
   void half_nsq_no_newton_ghost_omp(class NeighList *) {}
   void half_nsq_newton_omp(class NeighList *) {}
@@ -91,6 +120,6 @@
   void respa_bin_no_newton_omp(class NeighList *) {}
   void respa_bin_newton_omp(class NeighList *) {}
   void respa_bin_newton_tri_omp(class NeighList *) {}
+#endif
 
-#endif
+#endif /* !LMP_USER_OMP */
-#endif

src/compute_temp_com.h

@@ -43,7 +43,6 @@ class ComputeTempCOM : public Compute {
   double vbias[3];    // stored velocity bias for one atom
 
   void dof_compute();
-
 };
 
 }

src/lammps.cpp

@@ -40,6 +40,7 @@
 #include "group.h"
 #include "output.h"
 #include "accelerator_cuda.h"
+#include "accelerator_omp.h"
 #include "timer.h"
 #include "memory.h"
 #include "error.h"
@@ -457,7 +458,11 @@ void LAMMPS::create()
   else comm = new Comm(this);
 
   if (cuda) domain = new DomainCuda(this);
+#ifdef LMP_USER_OMP
+  else domain = new DomainOMP(this);
+#else
   else domain = new Domain(this);
+#endif
 
   group = new Group(this);
   force = new Force(this);    // must be after group, to create temperature

src/neighbor.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
@@ -217,9 +217,12 @@ class Neighbor : protected Pointers {
   void respa_bin_newton(class NeighList *);
   void respa_bin_newton_tri(class NeighList *);
 
-  // OpenMP multi-threaded neighbor list build versions
+  // include prototypes for multi-threaded neighbor lists
+  // builds or their corresponding dummy versions
 
+#define LMP_INSIDE_NEIGHBOR_H
 #include "accelerator_omp.h"
+#undef LMP_INSIDE_NEIGHBOR_H
 
   // pairwise stencil creation functions