Add missing Kokkos pack/unpack comm vel functions

src/KOKKOS/atom_vec_kokkos.cpp

@@ -305,6 +305,277 @@ void AtomVecKokkos::unpack_comm_kokkos(const int &n, const int &first,
   }
 }
 
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType,int PBC_FLAG,int TRICLINIC,int DEFORM_VREMAP>
+struct AtomVecKokkos_PackCommVel {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes<DeviceType>::t_x_array_randomread _x;
+  typename ArrayTypes<DeviceType>::t_int_1d _mask;
+  typename ArrayTypes<DeviceType>::t_v_array _v;
+  typename ArrayTypes<DeviceType>::t_xfloat_2d_um _buf;
+  typename ArrayTypes<DeviceType>::t_int_2d_const _list;
+  const int _iswap;
+  X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
+  X_FLOAT _pbc[6];
+  X_FLOAT _h_rate[6];
+  const int _deform_vremap;
+
+  AtomVecKokkos_PackCommVel(
+    const typename DAT::tdual_x_array &x,
+    const typename DAT::tdual_int_1d &mask,
+    const typename DAT::tdual_v_array &v,
+    const typename DAT::tdual_xfloat_2d &buf,
+    const typename DAT::tdual_int_2d &list,
+    const int &iswap,
+    const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
+    const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc,
+    const double * const h_rate,
+    const int &deform_vremap):
+    _x(x.view<DeviceType>()),
+    _mask(mask.view<DeviceType>()),
+    _v(v.view<DeviceType>()),
+    _list(list.view<DeviceType>()),_iswap(iswap),
+    _xprd(xprd),_yprd(yprd),_zprd(zprd),
+    _xy(xy),_xz(xz),_yz(yz),
+    _deform_vremap(deform_vremap)
+  {
+    const size_t elements = 6;
+    const int maxsend = (buf.template view<DeviceType>().extent(0)*buf.template view<DeviceType>().extent(1))/elements;
+    _buf = typename ArrayTypes<DeviceType>::t_xfloat_2d_um(buf.view<DeviceType>().data(),maxsend,elements);
+    _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
+    _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
+    _h_rate[0] = h_rate[0]; _h_rate[1] = h_rate[1]; _h_rate[2] = h_rate[2];
+    _h_rate[3] = h_rate[3]; _h_rate[4] = h_rate[4]; _h_rate[5] = h_rate[5];
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+    const int j = _list(_iswap,i);
+    if (PBC_FLAG == 0) {
+      _buf(i,0) = _x(j,0);
+      _buf(i,1) = _x(j,1);
+      _buf(i,2) = _x(j,2);
+      _buf(i,3) = _v(j,0);
+      _buf(i,4) = _v(j,1);
+      _buf(i,5) = _v(j,2);
+    } else {
+      if (TRICLINIC == 0) {
+      _buf(i,0) = _x(j,0) + _pbc[0]*_xprd;
+      _buf(i,1) = _x(j,1) + _pbc[1]*_yprd;
+      _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
+           } else {
+      _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
+      _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
+      _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
+      }
+
+      if (DEFORM_VREMAP == 0) {
+        _buf(i,3) = _v(j,0);
+        _buf(i,4) = _v(j,1);
+        _buf(i,5) = _v(j,2);
+      } else {
+        if (_mask(i) & _deform_vremap) {
+          _buf(i,3) = _v(j,0) + _pbc[0]*_h_rate[0] + _pbc[5]*_h_rate[5] + _pbc[4]*_h_rate[4];
+          _buf(i,4) = _v(j,1) + _pbc[1]*_h_rate[1] + _pbc[3]*_h_rate[3];
+          _buf(i,5) = _v(j,2) + _pbc[2]*_h_rate[2];
+        } else {
+          _buf(i,3) = _v(j,0);
+          _buf(i,4) = _v(j,1);
+          _buf(i,5) = _v(j,2);
+        }
+      }
+    }
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecKokkos::pack_comm_vel_kokkos(
+  const int &n,
+  const DAT::tdual_int_2d &list,
+  const int & iswap,
+  const DAT::tdual_xfloat_2d &buf,
+  const int &pbc_flag,
+  const int* const pbc)
+{
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK|V_MASK);
+    if (pbc_flag) {
+      if (deform_vremap) {
+        if (domain->triclinic) {
+          struct AtomVecKokkos_PackCommVel<LMPHostType,1,1,1> f(
+            atomKK->k_x,atomKK->k_mask,
+            atomKK->k_v,
+            buf,list,iswap,
+            domain->xprd,domain->yprd,domain->zprd,
+            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+          Kokkos::parallel_for(n,f);
+        } else {
+          struct AtomVecKokkos_PackCommVel<LMPHostType,1,0,1> f(
+            atomKK->k_x,atomKK->k_mask,
+            atomKK->k_v,
+            buf,list,iswap,
+            domain->xprd,domain->yprd,domain->zprd,
+            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+          Kokkos::parallel_for(n,f);
+        }
+      } else {
+        if(domain->triclinic) {
+          struct AtomVecKokkos_PackCommVel<LMPHostType,1,1,0> f(
+            atomKK->k_x,atomKK->k_mask,
+            atomKK->k_v,
+            buf,list,iswap,
+            domain->xprd,domain->yprd,domain->zprd,
+            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+          Kokkos::parallel_for(n,f);
+        } else {
+          struct AtomVecKokkos_PackCommVel<LMPHostType,1,0,0> f(
+            atomKK->k_x,atomKK->k_mask,
+            atomKK->k_v,
+            buf,list,iswap,
+            domain->xprd,domain->yprd,domain->zprd,
+            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+          Kokkos::parallel_for(n,f);
+        }
+      }
+    } else {
+      if(domain->triclinic) {
+        struct AtomVecKokkos_PackCommVel<LMPHostType,0,1,0> f(
+          atomKK->k_x,atomKK->k_mask,
+          atomKK->k_v,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecKokkos_PackCommVel<LMPHostType,0,0,0> f(
+          atomKK->k_x,atomKK->k_mask,
+          atomKK->k_v,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+        Kokkos::parallel_for(n,f);
+      }
+    }
+  } else {
+    sync(Device,X_MASK|V_MASK);
+    if(pbc_flag) {
+      if(deform_vremap) {
+        if(domain->triclinic) {
+          struct AtomVecKokkos_PackCommVel<LMPDeviceType,1,1,1> f(
+            atomKK->k_x,atomKK->k_mask,
+            atomKK->k_v,
+            buf,list,iswap,
+            domain->xprd,domain->yprd,domain->zprd,
+            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+          Kokkos::parallel_for(n,f);
+        } else {
+          struct AtomVecKokkos_PackCommVel<LMPDeviceType,1,0,1> f(
+            atomKK->k_x,atomKK->k_mask,
+            atomKK->k_v,
+            buf,list,iswap,
+            domain->xprd,domain->yprd,domain->zprd,
+            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+          Kokkos::parallel_for(n,f);
+        }
+      } else {
+        if(domain->triclinic) {
+          struct AtomVecKokkos_PackCommVel<LMPDeviceType,1,1,0> f(
+            atomKK->k_x,atomKK->k_mask,
+            atomKK->k_v,
+            buf,list,iswap,
+            domain->xprd,domain->yprd,domain->zprd,
+            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+          Kokkos::parallel_for(n,f);
+        } else {
+          struct AtomVecKokkos_PackCommVel<LMPDeviceType,1,0,0> f(
+            atomKK->k_x,atomKK->k_mask,
+            atomKK->k_v,
+            buf,list,iswap,
+            domain->xprd,domain->yprd,domain->zprd,
+            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+          Kokkos::parallel_for(n,f);
+        }
+      }
+    } else {
+      if(domain->triclinic) {
+        struct AtomVecKokkos_PackCommVel<LMPDeviceType,0,1,0> f(
+          atomKK->k_x,atomKK->k_mask,
+          atomKK->k_v,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+        Kokkos::parallel_for(n,f);
+      } else {
+        struct AtomVecKokkos_PackCommVel<LMPDeviceType,0,0,0> f(
+          atomKK->k_x,atomKK->k_mask,
+          atomKK->k_v,
+          buf,list,iswap,
+          domain->xprd,domain->yprd,domain->zprd,
+          domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);
+        Kokkos::parallel_for(n,f);
+      }
+    }
+  }
+  return n*6;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+struct AtomVecKokkos_UnpackCommVel {
+  typedef DeviceType device_type;
+
+  typename ArrayTypes<DeviceType>::t_x_array _x;
+  typename ArrayTypes<DeviceType>::t_v_array _v;
+  typename ArrayTypes<DeviceType>::t_xfloat_2d_const _buf;
+  int _first;
+
+  AtomVecKokkos_UnpackCommVel(
+    const typename DAT::tdual_x_array &x,
+    const typename DAT::tdual_v_array &v,
+    const typename DAT::tdual_xfloat_2d &buf,
+    const int& first):
+    _x(x.view<DeviceType>()),
+    _v(v.view<DeviceType>()),
+    _first(first)
+  {
+    const size_t elements = 6;
+    const int maxsend = (buf.template view<DeviceType>().extent(0)*buf.template view<DeviceType>().extent(1))/elements;
+    buffer_view<DeviceType>(_buf,buf,maxsend,elements);
+  };
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const int& i) const {
+    _x(i+_first,0) = _buf(i,0);
+    _x(i+_first,1) = _buf(i,1);
+    _x(i+_first,2) = _buf(i,2);
+    _v(i+_first,0) = _buf(i,3);
+    _v(i+_first,1) = _buf(i,4);
+    _v(i+_first,2) = _buf(i,5);
+  }
+};
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecKokkos::unpack_comm_vel_kokkos(const int &n, const int &first,
+    const DAT::tdual_xfloat_2d &buf ) {
+  if(commKK->forward_comm_on_host) {
+    sync(Host,X_MASK|V_MASK);
+    modified(Host,X_MASK|V_MASK);
+    struct AtomVecKokkos_UnpackCommVel<LMPHostType> f(atomKK->k_x,atomKK->k_v,buf,first);
+    Kokkos::parallel_for(n,f);
+  } else {
+    sync(Device,X_MASK|V_MASK);
+    modified(Device,X_MASK|V_MASK);
+    struct AtomVecKokkos_UnpackCommVel<LMPDeviceType> f(atomKK->k_x,atomKK->k_v,buf,first);
+    Kokkos::parallel_for(n,f);
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 int AtomVecKokkos::pack_comm(int n, int *list, double *buf,

src/KOKKOS/atom_vec_kokkos.h

@@ -63,11 +63,11 @@ class AtomVecKokkos : public AtomVec {
   virtual int
     pack_comm_vel_kokkos(const int &n, const DAT::tdual_int_2d &list,
                          const int & iswap, const DAT::tdual_xfloat_2d &buf,
-                         const int &pbc_flag, const int pbc[]) { return 0; }
+                         const int &pbc_flag, const int pbc[]);
 
   virtual void
     unpack_comm_vel_kokkos(const int &n, const int &nfirst,
-                           const DAT::tdual_xfloat_2d &buf) {}
+                           const DAT::tdual_xfloat_2d &buf);
 
   virtual int
     unpack_reverse_self(const int &n, const DAT::tdual_int_2d &list,