got fix_momentum_kokkos to compile

there are likely still some compile
errors for Kokkos+CUDA...

src/KOKKOS/fix_momentum_kokkos.cpp

@@ -15,6 +15,7 @@
 #include <string.h>
 #include "fix_momentum_kokkos.h"
 #include "atom_kokkos.h"
+#include "atom_masks.h"
 #include "domain.h"
 #include "group.h"
 #include "error.h"
@@ -54,6 +55,7 @@ void FixMomentumKokkos<DeviceType>::init()
 
 template<class DeviceType>
 double FixMomentumKokkos<DeviceType>::get_kinetic_energy(
+    int nlocal,
     typename AT::t_v_array_randomread v,
     typename AT::t_int_1d_randomread mask)
 {
@@ -61,7 +63,7 @@ double FixMomentumKokkos<DeviceType>::get_kinetic_energy(
   // D.I. : does this rmass check make sense in Kokkos mode ?
   if (atom->rmass) {
     atomKK->sync(execution_space, RMASS_MASK);
-    typename AT::t_float_1d_randomread rmass = atomKK->k_rmass;
+    typename AT::t_float_1d_randomread rmass = atomKK->k_rmass.view<DeviceType>();
     Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) {
       if (mask(i) & groupbit)
         update += rmass(i) *
@@ -70,8 +72,8 @@ double FixMomentumKokkos<DeviceType>::get_kinetic_energy(
   } else {
     // D.I. : why is there no MASS_MASK ?
     atomKK->sync(execution_space, TYPE_MASK);
-    typename AT::t_int_1d_randomread type = atomKK->k_type;
-    typename AT::t_float_1d_randomread mass = atomKK->k_mass;
+    typename AT::t_int_1d_randomread type = atomKK->k_type.view<DeviceType>();
+    typename AT::t_float_1d_randomread mass = atomKK->k_mass.view<DeviceType>();
     Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) {
       if (mask(i) & groupbit)
         update += mass(type(i)) *
@@ -104,7 +106,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
 
   // compute kinetic energy before momentum removal, if needed
 
-  if (rescale) ekin_old = get_kinetic_energy(v, mask);
+  if (rescale) ekin_old = get_kinetic_energy(nlocal, v, mask);
 
   if (linear) {
     double vcm[3];
@@ -115,9 +117,9 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
 
     Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) {
       if (mask(i) & groupbit) {
-        if (xflag) v(i,0) -= vcm(0);
-        if (yflag) v(i,1) -= vcm(1);
-        if (zflag) v(i,2) -= vcm(2);
+        if (xflag) v(i,0) -= vcm[0];
+        if (yflag) v(i,1) -= vcm[1];
+        if (zflag) v(i,2) -= vcm[2];
       }
     });
   }
@@ -142,7 +144,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
       if (mask[i] & groupbit) {
         double dx,dy,dz;
         double unwrap[3];
-        domain->unmap(x[i],image[i],unwrap);
+        domain->unmap(&x(i,0),image(i),unwrap); // this will not work in CUDA !!!
         dx = unwrap[0] - xcm[0];
         dy = unwrap[1] - xcm[1];
         dz = unwrap[2] - xcm[2];
@@ -157,7 +159,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
 
   if (rescale) {
 
-    ekin_new = get_kinetic_energy(v, mask);
+    ekin_new = get_kinetic_energy(nlocal, v, mask);
 
     double factor = 1.0;
     if (ekin_new != 0.0) factor = sqrt(ekin_old/ekin_new);
@@ -171,3 +173,10 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
   }
 }
 
+namespace LAMMPS_NS {
+template class FixMomentumKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixMomentumKokkos<LMPHostType>;
+#endif
+}
+

src/KOKKOS/fix_momentum_kokkos.h

@@ -23,6 +23,7 @@ FixStyle(momentum/kk/host,FixMomentumKokkos<LMPHostType>)
 #define LMP_FIX_MOMENTUM_KOKKOS_H
 
 #include "fix_momentum.h"
+#include "kokkos_type.h"
 
 namespace LAMMPS_NS {
 
@@ -31,11 +32,15 @@ class FixMomentumKokkos : public FixMomentum {
  public:
   typedef ArrayTypes<DeviceType> AT;
 
-  FixMomentum(class LAMMPS *, int, char **);
+  FixMomentumKokkos(class LAMMPS *, int, char **);
   void init();
   void end_of_step();
 
  private:
+  double get_kinetic_energy(
+      int nlocal,
+      typename AT::t_v_array_randomread v,
+      typename AT::t_int_1d_randomread mask);
 };
 
 }

src/domain.cpp

@@ -1441,7 +1441,7 @@ void Domain::unmap(double *x, imageint image)
    for triclinic, use h[] to add in tilt factors in other dims as needed
 ------------------------------------------------------------------------- */
 
-void Domain::unmap(double *x, imageint image, double *y)
+void Domain::unmap(const double *x, imageint image, double *y)
 {
   int xbox = (image & IMGMASK) - IMGMAX;
   int ybox = (image >> IMGBITS & IMGMASK) - IMGMAX;

src/domain.h

@@ -119,7 +119,7 @@ class Domain : protected Pointers {
   void remap(double *);
   void remap_near(double *, double *);
   void unmap(double *, imageint);
-  void unmap(double *, imageint, double *);
+  void unmap(const double *, imageint, double *);
   void image_flip(int, int, int);
   int ownatom(int, double *, imageint *, int);
   

src/fix_momentum.h

@@ -31,7 +31,7 @@ class FixMomentum : public Fix {
   void init();
   void end_of_step();
 
- private:
+ protected:
   int linear,angular,rescale;
   int xflag,yflag,zflag;
   int dynamic;