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

This commit is contained in:
Denis Taniguchi 2018-10-05 17:10:31 +01:00
parent 9765a9a430
commit 0c1ff5ac3e
2 changed files with 344 additions and 188 deletions
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530
src/KOKKOS/atom_vec_sphere_kokkos.cpp
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@ -278,78 +278,78 @@ int AtomVecSphereKokkos::pack_comm_kokkos(
sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
if(pbc_flag) {
if(domain->triclinic) {
struct AtomVecSphereKokkos_PackComm<LMPHostType,1,1> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
} else {
struct AtomVecSphereKokkos_PackComm<LMPHostType,1,0> f(
struct AtomVecSphereKokkos_PackComm<LMPHostType,1,1> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
} else {
struct AtomVecSphereKokkos_PackComm<LMPHostType,1,0> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
}
} else {
if(domain->triclinic) {
struct AtomVecSphereKokkos_PackComm<LMPHostType,0,1> f(
struct AtomVecSphereKokkos_PackComm<LMPHostType,0,1> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
} else {
struct AtomVecSphereKokkos_PackComm<LMPHostType,0,0> f(
struct AtomVecSphereKokkos_PackComm<LMPHostType,0,0> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
}
}
} else {
sync(Device,X_MASK|RADIUS_MASK|RMASS_MASK);
if(pbc_flag) {
if(domain->triclinic) {
struct AtomVecSphereKokkos_PackComm<LMPDeviceType,1,1> f(
struct AtomVecSphereKokkos_PackComm<LMPDeviceType,1,1> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
} else {
struct AtomVecSphereKokkos_PackComm<LMPDeviceType,1,0> f(
struct AtomVecSphereKokkos_PackComm<LMPDeviceType,1,0> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
}
} else {
if(domain->triclinic) {
struct AtomVecSphereKokkos_PackComm<LMPDeviceType,0,1> f(
struct AtomVecSphereKokkos_PackComm<LMPDeviceType,0,1> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
} else {
struct AtomVecSphereKokkos_PackComm<LMPDeviceType,0,0> f(
struct AtomVecSphereKokkos_PackComm<LMPDeviceType,0,0> f(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
atomKK->k_radius,atomKK->k_rmass,
buf,list,iswap,
domain->xprd,domain->yprd,domain->zprd,
domain->xy,domain->xz,domain->yz,pbc);
Kokkos::parallel_for(n,f);
}
}
}
@ -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,8) = _omega(j,0);
_buf(i,9) = _omega(j,1);
_buf(i,10) = _omega(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);
}
}
};
@ -464,64 +466,130 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos(
if(pbc_flag) {
if(deform_vremap) {
if(domain->triclinic) {
struct AtomVecSphereKokkos_PackCommVel<LMPHostType,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);
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 {
struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,0,1> 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);
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,
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,1,1,0,1> 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(domain->triclinic) {
struct AtomVecSphereKokkos_PackCommVel<LMPHostType,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);
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 {
struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,0,0> 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);
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,
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,1,1,0,0> 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(domain->triclinic) {
struct AtomVecSphereKokkos_PackCommVel<LMPHostType,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);
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 {
struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,0,0> 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);
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,
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,1,0,0,0> 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 {
@ -529,68 +597,134 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos(
if(pbc_flag) {
if(deform_vremap) {
if(domain->triclinic) {
struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,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);
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 {
struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,0,1> 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);
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,
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,1,1,0,1> 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(domain->triclinic) {
struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,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);
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 {
struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,0,0> 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);
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,
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,1,1,0,0> 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(domain->triclinic) {
struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,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);
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 {
struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,0,0> 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);
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,
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,1,0,0,0> 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);
}
}
}
}
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(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
atomKK->k_v,atomKK->k_omega,
buf,first);
Kokkos::parallel_for(n,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(
atomKK->k_x,
atomKK->k_radius,atomKK->k_rmass,
atomKK->k_v,atomKK->k_omega,
buf,first);
Kokkos::parallel_for(n,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);
}
/* ---------------------------------------------------------------------- */

2
src/KOKKOS/atom_vec_sphere_kokkos.h
View File

@ -14,6 +14,8 @@
#ifdef ATOM_CLASS
AtomStyle(sphere/kk,AtomVecSphereKokkos)
AtomStyle(sphere/kk/device,AtomVecSphereKokkos)
AtomStyle(sphere/kk/host,AtomVecSphereKokkos)
#else