Commit 0c1ff5ac authored by Denis Taniguchi's avatar Denis Taniguchi
Browse files

Fixing issues with AtomVecSphereKokkos not correctly handling cases with... 

Fixing issues with AtomVecSphereKokkos not correctly handling cases with varying and constant radius.
parent 9765a9a4

src/KOKKOS/atom_vec_sphere_kokkos.cpp

+295 −141
Original line number Diff line number Diff line
@@ -358,7 +358,7 @@ int AtomVecSphereKokkos::pack_comm_kokkos( 


/* ---------------------------------------------------------------------- */



template<class DeviceType,int PBC_FLAG,int TRICLINIC,int DEFORM_VREMAP>

template<class DeviceType,int RADVARY,int PBC_FLAG,int TRICLINIC,int DEFORM_VREMAP>

struct AtomVecSphereKokkos_PackCommVel {

  typedef DeviceType device_type;
@@ -399,7 +399,7 @@ struct AtomVecSphereKokkos_PackCommVel { 
    _xy(xy),_xz(xz),_yz(yz),

    _deform_vremap(deform_vremap)

  {

    const size_t elements = 11;

    const size_t elements = 9 + 2 * RADVARY;

    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];
@@ -426,26 +426,28 @@ struct AtomVecSphereKokkos_PackCommVel { 
	_buf(i,2) = _x(j,2) + _pbc[2]*_zprd;

      }

    }

    _buf(i,3) = _radius(j);

    _buf(i,4) = _rmass(j);

    if (DEFORM_VREMAP == 0) {

      _buf(i,5) = _v(j,0);

      _buf(i,6) = _v(j,1);

      _buf(i,7) = _v(j,2);

      _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,5) = _v(j,0) + _pbc[0]*_h_rate[0] + _pbc[5]*_h_rate[5] + _pbc[4]*_h_rate[4];

        _buf(i,6) = _v(j,1) + _pbc[1]*_h_rate[1] + _pbc[3]*_h_rate[3];

        _buf(i,7) = _v(j,2) + _pbc[2]*_h_rate[2];

        _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,5) = _v(j,0);

        _buf(i,6) = _v(j,1);

        _buf(i,7) = _v(j,2);

        _buf(i,3) = _v(j,0);

        _buf(i,4) = _v(j,1);

        _buf(i,5) = _v(j,2);

      }

    }

    _buf(i,6) = _omega(j,0);

    _buf(i,7) = _omega(j,1);

    _buf(i,8) = _omega(j,2);

    if (RADVARY) {

      _buf(i,9) = _radius(j);

      _buf(i,10) = _rmass(j);

    }

    _buf(i,8) = _omega(j,0);

    _buf(i,9) = _omega(j,1);

    _buf(i,10) = _omega(j,2);

  }

};
@@ -464,7 +466,28 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
    if(pbc_flag) {

      if(deform_vremap) {

        if(domain->triclinic) {

          struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,1,1> f(

          if (radvary == 0) {

            struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,1,1,1> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,

              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 AtomVecSphereKokkos_PackCommVel<LMPHostType,1,1,1,1> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,

              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 (radvary == 0) {

            struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,1,0,1> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,
@@ -473,7 +496,7 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
              domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);

            Kokkos::parallel_for(n,f);

          } else {

          struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,0,1> f(

            struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,1,0,1> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,
@@ -482,9 +505,31 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
              domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);

            Kokkos::parallel_for(n,f);

          }

        }

      } else {

        if(domain->triclinic) {

          struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,1,0> f(

          if (radvary == 0) {

            struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,1,1,0> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,

              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 AtomVecSphereKokkos_PackCommVel<LMPHostType,1,1,1,0> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,

              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 (radvary == 0) {

            struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,1,0,0> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,
@@ -493,7 +538,7 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
              domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);

            Kokkos::parallel_for(n,f);

          } else {

          struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,0,0> f(

            struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,1,0,0> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,
@@ -503,9 +548,31 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
            Kokkos::parallel_for(n,f);

          }

        }

      }

    } else {

      if(domain->triclinic) {

	struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,1,0> f(

        if (radvary == 0) {

          struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,0,1,0> f(

            atomKK->k_x,atomKK->k_mask,

            atomKK->k_radius,atomKK->k_rmass,

            atomKK->k_v,atomKK->k_omega,

            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 AtomVecSphereKokkos_PackCommVel<LMPHostType,1,0,1,0> f(

            atomKK->k_x,atomKK->k_mask,

            atomKK->k_radius,atomKK->k_rmass,

            atomKK->k_v,atomKK->k_omega,

            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 (radvary == 0) {

          struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,0,0,0> f(

            atomKK->k_x,atomKK->k_mask,

            atomKK->k_radius,atomKK->k_rmass,

            atomKK->k_v,atomKK->k_omega,
@@ -514,7 +581,7 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);

          Kokkos::parallel_for(n,f);

        } else {

	struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,0,0> f(

          struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,0,0,0> f(

            atomKK->k_x,atomKK->k_mask,

            atomKK->k_radius,atomKK->k_rmass,

            atomKK->k_v,atomKK->k_omega,
@@ -524,12 +591,34 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
          Kokkos::parallel_for(n,f);

        }

      }

    }

  } else {

    sync(Device,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);

    if(pbc_flag) {

      if(deform_vremap) {

        if(domain->triclinic) {

          struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,1,1> f(

          if (radvary == 0) {

            struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,1,1,1> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,

              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 AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,1,1,1> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,

              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 (radvary == 0) {

            struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,1,0,1> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,
@@ -538,7 +627,7 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
              domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);

            Kokkos::parallel_for(n,f);

          } else {

          struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,0,1> f(

            struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,1,0,1> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,
@@ -547,9 +636,31 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
              domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);

            Kokkos::parallel_for(n,f);

          }

        }

      } else {

        if(domain->triclinic) {

          struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,1,0> f(

          if (radvary == 0) {

            struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,1,1,0> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,

              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 AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,1,1,0> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,

              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 (radvary == 0) {

            struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,1,0,0> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,
@@ -558,7 +669,7 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
              domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);

            Kokkos::parallel_for(n,f);

          } else {

          struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,0,0> f(

            struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,1,0,0> f(

              atomKK->k_x,atomKK->k_mask,

              atomKK->k_radius,atomKK->k_rmass,

              atomKK->k_v,atomKK->k_omega,
@@ -568,9 +679,31 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
            Kokkos::parallel_for(n,f);

          }

        }

      }

    } else {

      if(domain->triclinic) {

	struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,1,0> f(

        if (radvary == 0) {

          struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,0,1,0> f(

            atomKK->k_x,atomKK->k_mask,

            atomKK->k_radius,atomKK->k_rmass,

            atomKK->k_v,atomKK->k_omega,

            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 AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,0,1,0> f(

            atomKK->k_x,atomKK->k_mask,

            atomKK->k_radius,atomKK->k_rmass,

            atomKK->k_v,atomKK->k_omega,

            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 (radvary == 0) {

          struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,0,0,0> f(

            atomKK->k_x,atomKK->k_mask,

            atomKK->k_radius,atomKK->k_rmass,

            atomKK->k_v,atomKK->k_omega,
@@ -579,7 +712,7 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
            domain->xy,domain->xz,domain->yz,pbc,h_rate,deform_vremap);

          Kokkos::parallel_for(n,f);

        } else {

	struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,0,0> f(

          struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,0,0,0> f(

            atomKK->k_x,atomKK->k_mask,

            atomKK->k_radius,atomKK->k_rmass,

            atomKK->k_v,atomKK->k_omega,
@@ -590,7 +723,8 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos( 
        }

      }

    }

  return n*11;

  }

  return n*(size_forward+size_velocity);

}



/* ---------------------------------------------------------------------- */
@@ -739,7 +873,7 @@ int AtomVecSphereKokkos::pack_comm_self( 
      }

    }

  }

  return n*3;

  return n*size_forward;

}



/* ---------------------------------------------------------------------- */
@@ -808,7 +942,7 @@ void AtomVecSphereKokkos::unpack_comm_kokkos( 


/* ---------------------------------------------------------------------- */



template<class DeviceType>

template<class DeviceType,int RADVARY>

struct AtomVecSphereKokkos_UnpackCommVel {

  typedef DeviceType device_type;
@@ -833,7 +967,7 @@ struct AtomVecSphereKokkos_UnpackCommVel { 
    _omega(omega.view<DeviceType>()),

    _first(first)

  {

    const size_t elements = 11;

    const size_t elements = 9 + 2 * RADVARY;

    const int maxsend = (buf.template view<DeviceType>().extent(0)*buf.template view<DeviceType>().extent(1))/elements;

    buffer_view<DeviceType>(_buf,buf,maxsend,elements);

  };
@@ -843,14 +977,16 @@ struct AtomVecSphereKokkos_UnpackCommVel { 
    _x(i+_first,0) = _buf(i,0);

    _x(i+_first,1) = _buf(i,1);

    _x(i+_first,2) = _buf(i,2);

    _radius(i+_first) = _buf(i,3);

    _rmass(i+_first) = _buf(i,4);

    _v(i+_first,0) = _buf(i,5);

    _v(i+_first,1) = _buf(i,6);

    _v(i+_first,2) = _buf(i,7);

    _omega(i+_first,0) = _buf(i,8);

    _omega(i+_first,1) = _buf(i,9);

    _omega(i+_first,2) = _buf(i,10);

    _v(i+_first,0) = _buf(i,3);

    _v(i+_first,1) = _buf(i,4);

    _v(i+_first,2) = _buf(i,5);

    _omega(i+_first,0) = _buf(i,6);

    _omega(i+_first,1) = _buf(i,7);

    _omega(i+_first,2) = _buf(i,8);

    if (RADVARY) {

      _radius(i+_first) = _buf(i,9);

      _rmass(i+_first) = _buf(i,10);

    }

  }

};
@@ -861,20 +997,38 @@ void AtomVecSphereKokkos::unpack_comm_vel_kokkos( 
  const DAT::tdual_xfloat_2d &buf ) {

  if(commKK->forward_comm_on_host) {

    modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);

    struct AtomVecSphereKokkos_UnpackCommVel<LMPHostType> f(

    if (radvary == 0) {

      struct AtomVecSphereKokkos_UnpackCommVel<LMPHostType,0> f(

        atomKK->k_x,

        atomKK->k_radius,atomKK->k_rmass,

        atomKK->k_v,atomKK->k_omega,

        buf,first);

      Kokkos::parallel_for(n,f);

    } else {

      struct AtomVecSphereKokkos_UnpackCommVel<LMPHostType,1> f(

        atomKK->k_x,

        atomKK->k_radius,atomKK->k_rmass,

        atomKK->k_v,atomKK->k_omega,

        buf,first);

      Kokkos::parallel_for(n,f);

    }

  } else {

    modified(Device,X_MASK|RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK);

    struct AtomVecSphereKokkos_UnpackCommVel<LMPDeviceType> f(

    if (radvary == 0) {

      struct AtomVecSphereKokkos_UnpackCommVel<LMPDeviceType,0> f(

        atomKK->k_x,

        atomKK->k_radius,atomKK->k_rmass,

        atomKK->k_v,atomKK->k_omega,

        buf,first);

      Kokkos::parallel_for(n,f);

    } else {

      struct AtomVecSphereKokkos_UnpackCommVel<LMPDeviceType,1> f(

        atomKK->k_x,

        atomKK->k_radius,atomKK->k_rmass,

        atomKK->k_v,atomKK->k_omega,

        buf,first);

      Kokkos::parallel_for(n,f);

    }

  }

}
@@ -1381,7 +1535,7 @@ int AtomVecSphereKokkos::pack_border_kokkos( 
      Kokkos::parallel_for(n,f);

    }

  }

  return n*8;

  return n*size_border;

}



/* ---------------------------------------------------------------------- */
@@ -1609,7 +1763,7 @@ int AtomVecSphereKokkos::pack_border_vel_kokkos( 
    }

  }



  return n*14;

  return n*(size_border + size_velocity);

}



/* ---------------------------------------------------------------------- */

src/KOKKOS/atom_vec_sphere_kokkos.h

+2 −0
Original line number Diff line number Diff line
@@ -14,6 +14,8 @@ 
#ifdef ATOM_CLASS



AtomStyle(sphere/kk,AtomVecSphereKokkos)

AtomStyle(sphere/kk/device,AtomVecSphereKokkos)

AtomStyle(sphere/kk/host,AtomVecSphereKokkos)



#else

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