git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12405 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/KOKKOS/atom_kokkos.cpp

@@ -31,6 +31,7 @@ AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp)
   // set CommKokkos pointer to Atom class, since CommKokkos allocated first
 
   ((CommKokkos *) comm)->atomKK = this;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -48,8 +49,7 @@ AtomKokkos::~AtomKokkos()
   memory->destroy_kokkos(k_f, f);
 
   memory->destroy_kokkos(k_mass, mass);
-
+  memory->destroy_kokkos(k_q, q);
-  memory->destroy_kokkos(k_q,q);
 
   memory->destroy_kokkos(k_nspecial, nspecial);
   memory->destroy_kokkos(k_special, special);
@@ -73,7 +73,6 @@ AtomKokkos::~AtomKokkos()
   memory->destroy_kokkos(k_improper_atom2, improper_atom2);
   memory->destroy_kokkos(k_improper_atom3, improper_atom3);
   memory->destroy_kokkos(k_improper_atom4, improper_atom4);
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -204,6 +203,7 @@ void AtomKokkos::sort()
 /* ----------------------------------------------------------------------
    reallocate memory to the pointer selected by the mask
 ------------------------------------------------------------------------- */
+
 void AtomKokkos::grow(unsigned int mask){
 
   if (mask && SPECIAL_MASK){
@@ -217,6 +217,8 @@ void AtomKokkos::grow(unsigned int mask){
 
 }
 
+/* ---------------------------------------------------------------------- */
+
 void AtomKokkos::deallocate_topology()
 {
   memory->destroy_kokkos(k_bond_type, bond_type);
@@ -240,3 +242,15 @@ void AtomKokkos::deallocate_topology()
   memory->destroy_kokkos(k_improper_atom4, improper_atom4);
 }
 
+/* ----------------------------------------------------------------------
+   perform sync and modify for each of 2 masks
+   called by individual styles to override default sync/modify calls
+     done at higher levels (Verlet,Modify,etc)
+------------------------------------------------------------------------- */
+
+void AtomKokkos::sync_modify(unsigned int datamask_read, 
+                             unsigned int datamask_modify)
+{
+  sync(execution_space,datamask_read);
+  modified(execution_space,datamask_modify);
+}

src/KOKKOS/atom_kokkos.h

@@ -28,7 +28,6 @@ class AtomKokkos : public Atom {
   DAT::tdual_v_array k_v;
   DAT::tdual_f_array k_f;
 
-
   DAT::tdual_float_1d k_mass;
 
   DAT::tdual_float_1d k_q;
@@ -48,6 +47,8 @@ class AtomKokkos : public Atom {
   DAT::tdual_int_2d k_improper_type;
   DAT::tdual_tagint_2d k_improper_atom1, k_improper_atom2, k_improper_atom3, k_improper_atom4;
 
+  ExecutionSpace execution_space;
+
   AtomKokkos(class LAMMPS *);
   ~AtomKokkos();
 
@@ -57,6 +58,7 @@ class AtomKokkos : public Atom {
   virtual void sort();
   virtual void grow(unsigned int mask);
   virtual void deallocate_topology();
+  void sync_modify(unsigned int, unsigned int);
 };
 
 template<class ViewType, class IndexView>

src/KOKKOS/fix_nve_kokkos.cpp

@@ -34,7 +34,7 @@ FixNVEKokkos<DeviceType>::FixNVEKokkos(LAMMPS *lmp, int narg, char **arg) :
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 
   datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
-  datamask_modify = X_MASK | V_MASK | F_MASK;
+  datamask_modify = X_MASK | V_MASK;
 }
 
 /* ---------------------------------------------------------------------- */

src/atom.h

@@ -222,6 +222,8 @@ class Atom : protected Pointers {
   int find_custom(char *, int &);
   int add_custom(char *, int);
   void remove_custom(int, int);
+  
+  virtual void sync_modify(unsigned int, unsigned int) {}
 
   void *extract(char *);
 

src/fix_addforce.cpp

@@ -15,6 +15,7 @@
 #include "stdlib.h"
 #include "fix_addforce.h"
 #include "atom.h"
+#include "atom_masks.h"
 #include "update.h"
 #include "modify.h"
 #include "domain.h"
@@ -75,13 +76,19 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
 
   // optional args
 
+  nevery = 1;
   iregion = -1;
   idregion = NULL;
   estr = NULL;
 
   int iarg = 6;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"region") == 0) {
+    if (strcmp(arg[iarg],"every") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce command");
+      nevery = atoi(arg[iarg+1]);
+      if (nevery <= 0) error->all(FLERR,"Illegal fix addforce command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"region") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce command");
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
@@ -124,6 +131,8 @@ FixAddForce::~FixAddForce()
 
 int FixAddForce::setmask()
 {
+  datamask_read = datamask_modify = 0;
+
   int mask = 0;
   mask |= POST_FORCE;
   mask |= THERMO_ENERGY;
@@ -225,6 +234,11 @@ void FixAddForce::post_force(int vflag)
   imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
+  if (update->ntimestep % nevery) return;
+
+  atom->sync_modify((unsigned int) (F_MASK | MASK_MASK),
+                    (unsigned int) F_MASK);
+
   // update region if necessary
 
   Region *region = NULL;