From 0c1ff5ac3ef689e25a10f222c91bcfe64bff5b89 Mon Sep 17 00:00:00 2001
From: Denis Taniguchi <denis.taniguchi@ncl.ac.uk>
Date: Fri, 5 Oct 2018 17:10:31 +0100
Subject: [PATCH] Fixing issues with AtomVecSphereKokkos not correctly handling
cases with varying and constant radius.
---
src/KOKKOS/atom_vec_sphere_kokkos.cpp | 436 +++++++++++++++++---------
src/KOKKOS/atom_vec_sphere_kokkos.h | 2 +
2 files changed, 297 insertions(+), 141 deletions(-)
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 76582086df..476091ff41 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -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);
+ 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,1,0> 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<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);
+ }
}
};
@@ -464,7 +466,93 @@ 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,
+ 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) {
+ 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,
+ 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) {
+ 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,
@@ -473,7 +561,7 @@ 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,1,0,1,0> f(
atomKK->k_x,atomKK->k_mask,
atomKK->k_radius,atomKK->k_rmass,
atomKK->k_v,atomKK->k_omega,
@@ -483,8 +571,8 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos(
Kokkos::parallel_for(n,f);
}
} else {
- if(domain->triclinic) {
- struct AtomVecSphereKokkos_PackCommVel<LMPHostType,1,1,0> f(
+ if (radvary == 0) {
+ struct AtomVecSphereKokkos_PackCommVel<LMPHostType,0,0,0,0> f(
atomKK->k_x,atomKK->k_mask,
atomKK->k_radius,atomKK->k_rmass,
atomKK->k_v,atomKK->k_omega,
@@ -493,7 +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,1,0,0> 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,
@@ -503,33 +591,99 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos(
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);
- } 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);
- }
}
} 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,
+ 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) {
+ 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,
+ 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) {
+ 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,
@@ -538,7 +692,7 @@ 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,1,0,1,0> f(
atomKK->k_x,atomKK->k_mask,
atomKK->k_radius,atomKK->k_rmass,
atomKK->k_v,atomKK->k_omega,
@@ -548,8 +702,8 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos(
Kokkos::parallel_for(n,f);
}
} else {
- if(domain->triclinic) {
- struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,1,1,0> f(
+ if (radvary == 0) {
+ struct AtomVecSphereKokkos_PackCommVel<LMPDeviceType,0,0,0,0> f(
atomKK->k_x,atomKK->k_mask,
atomKK->k_radius,atomKK->k_rmass,
atomKK->k_v,atomKK->k_omega,
@@ -558,7 +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,1,0,0> 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,
@@ -568,29 +722,9 @@ int AtomVecSphereKokkos::pack_comm_vel_kokkos(
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);
- } 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);
- }
}
}
- 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);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h
index d9fc061ada..28c8a3c8f6 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.h
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.h
@@ -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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