git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10402 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GPU/fix_gpu.cpp

@@ -22,6 +22,7 @@
 #include "error.h"
 #include "timer.h"
 #include "modify.h"
+#include "update.h"
 #include "domain.h"
 #include "universe.h"
 #include "gpu_extra.h"
@@ -123,6 +124,7 @@ int FixGPU::setmask()
   int mask = 0;
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
+  mask |= POST_FORCE_RESPA;
   return mask;
 }
 
@@ -135,11 +137,27 @@ void FixGPU::init()
   if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
     if (force->pair_match("hybrid",1) != NULL ||
         force->pair_match("hybrid/overlay",1) != NULL)
-      error->all(FLERR,"Cannot use pair hybrid with GPU neighbor builds");
+      error->all(FLERR,"Cannot use pair hybrid with GPU neighbor list builds");
   if (_particle_split < 0)
     if (force->pair_match("hybrid",1) != NULL ||
         force->pair_match("hybrid/overlay",1) != NULL)
-      error->all(FLERR,"Fix GPU split must be positive for hybrid pair styles");
+      error->all(FLERR,"GPU 'split' must be positive for hybrid pair styles");
+
+  // r-RESPA support
+
+  if (strstr(update->integrate_style,"respa")) {
+    _nlevels_respa = ((Respa *) update->integrate)->nlevels;
+
+    // need to check that gpu accelerated styles are at the outmost levels
+    
+    if ((force->pair_match("/gpu",0) != NULL) &&
+        (((Respa *) update->integrate)->level_pair != _nlevels_respa-1))
+      error->all(FLERR,"GPU pair style must be at outermost respa level");
+
+    if ((force->kspace_match("/gpu",0) != NULL) &&
+        (((Respa *) update->integrate)->level_kspace != _nlevels_respa-1))
+      error->all(FLERR,"GPU Kspace style must be at outermost respa level");
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -150,7 +168,14 @@ void FixGPU::setup(int vflag)
     if (neighbor->exclude_setting()!=0)
       error->all(FLERR,
                  "Cannot use neigh_modify exclude with GPU neighbor builds");
+
+  if (strstr(update->integrate_style,"verlet"))
     post_force(vflag);
+  else {
+    ((Respa *) update->integrate)->copy_flevel_f(_nlevels_respa-1);
+    post_force_respa(vflag,_nlevels_respa-1,0);
+    ((Respa *) update->integrate)->copy_f_flevel(_nlevels_respa-1);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -192,6 +217,13 @@ void FixGPU::min_post_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
+void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
+{
+  if (ilevel == _nlevels_respa-1) post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
 double FixGPU::memory_usage()
 {
   double bytes = 0.0;

src/GPU/fix_gpu.h

@@ -34,10 +34,12 @@ class FixGPU : public Fix {
   void min_setup(int);
   void post_force(int);
   void min_post_force(int);
+  void post_force_respa(int, int, int);
   double memory_usage();
 
  private:
   int _gpu_mode;
+  int _nlevels_respa;
   double _particle_split;
 };
 
@@ -86,4 +88,9 @@ E: Cannot use neigh_modify exclude with GPU neighbor builds
 This is a current limitation of the GPU implementation
 in LAMMPS.
 
+E: GPU styles must be on the outmost r-RESPA level
+
+Self-explanatory.
+
+
 */