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Fix issues with rmass in KOKKOS package

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This commit is contained in:
Stan Moore
2018-07-10 08:59:06 -06:00
parent 55980294f1
commit ca8b109a1c
8 changed files with 30 additions and 30 deletions
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34
src/KOKKOS/fix_langevin_kokkos.cpp
View File

@ -133,7 +133,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
{
// sync the device views which might have been modified on host
atomKK->sync(execution_space,datamask_read);
rmass = atomKK->rmass;
rmass = atomKK->k_rmass.view<DeviceType>();
f = atomKK->k_f.template view<DeviceType>();
v = atomKK->k_v.template view<DeviceType>();
type = atomKK->k_type.template view<DeviceType>();
@ -191,7 +191,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
if (gjfflag)
if (tallyflag)
if (tbiasflag == BIAS)
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -210,7 +210,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -230,7 +230,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
}
else
if (tbiasflag == BIAS)
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -249,7 +249,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -270,7 +270,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
else
if (tallyflag)
if (tbiasflag == BIAS)
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -289,7 +289,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -309,7 +309,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
}
else
if (tbiasflag == BIAS)
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -328,7 +328,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -350,7 +350,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
if (gjfflag)
if (tallyflag)
if (tbiasflag == BIAS)
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -369,7 +369,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -389,7 +389,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
}
else
if (tbiasflag == BIAS)
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -408,7 +408,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -429,7 +429,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
else
if (tallyflag)
if (tbiasflag == BIAS)
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -448,7 +448,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -468,7 +468,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
}
else
if (tbiasflag == BIAS)
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
@ -487,7 +487,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (rmass.data())
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);

2
src/KOKKOS/fix_langevin_kokkos.h
View File

@ -93,7 +93,7 @@ namespace LAMMPS_NS {
private:
class CommKokkos *commKK;
double *rmass;
typename ArrayTypes<DeviceType>::t_float_1d rmass;
typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;
typename ArrayTypes<DeviceType>::t_double_2d d_franprev;
HAT::t_double_2d h_franprev;

4
src/KOKKOS/fix_nh_kokkos.cpp
View File

@ -537,7 +537,7 @@ void FixNHKokkos<DeviceType>::nve_v()
v = atomKK->k_v.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
rmass = atomKK->rmass;
rmass = atomKK->k_rmass.view<DeviceType>();
mass = atomKK->k_mass.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
@ -545,7 +545,7 @@ void FixNHKokkos<DeviceType>::nve_v()
if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
copymode = 1;
if (rmass)
if (rmass.data())
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<1> >(0,nlocal),*this);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<0> >(0,nlocal),*this);

4
src/KOKKOS/fix_nh_kokkos.h
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@ -71,8 +71,8 @@ class FixNHKokkos : public FixNH {
typename ArrayTypes<DeviceType>::t_x_array x;
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_f_array_const f;
double *rmass;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
typename ArrayTypes<DeviceType>::t_float_1d rmass;
typename ArrayTypes<DeviceType>::t_float_1d mass;
typename ArrayTypes<DeviceType>::t_int_1d type;
typename ArrayTypes<DeviceType>::t_int_1d mask;
};

8
src/KOKKOS/fix_nve_kokkos.cpp
View File

@ -62,14 +62,14 @@ void FixNVEKokkos<DeviceType>::initial_integrate(int vflag)
x = atomKK->k_x.view<DeviceType>();
v = atomKK->k_v.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
rmass = atomKK->rmass;
rmass = atomKK->k_rmass.view<DeviceType>();
mass = atomKK->k_mass.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
int nlocal = atomKK->nlocal;
if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
if (rmass) {
if (rmass.data()) {
FixNVEKokkosInitialIntegrateFunctor<DeviceType,1> functor(this);
Kokkos::parallel_for(nlocal,functor);
} else {
@ -118,14 +118,14 @@ void FixNVEKokkos<DeviceType>::final_integrate()
v = atomKK->k_v.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
rmass = atomKK->rmass;
rmass = atomKK->k_rmass.view<DeviceType>();
mass = atomKK->k_mass.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
int nlocal = atomKK->nlocal;
if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
if (rmass) {
if (rmass.data()) {
FixNVEKokkosFinalIntegrateFunctor<DeviceType,1> functor(this);
Kokkos::parallel_for(nlocal,functor);
} else {

2
src/KOKKOS/fix_nve_kokkos.h
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@ -60,7 +60,7 @@ class FixNVEKokkos : public FixNVE {
typename ArrayTypes<DeviceType>::t_x_array x;
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_f_array_const f;
double *rmass;
typename ArrayTypes<DeviceType>::t_float_1d_randomread rmass;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
typename ArrayTypes<DeviceType>::t_int_1d type;
typename ArrayTypes<DeviceType>::t_int_1d mask;

4
src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
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@ -186,7 +186,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
mass = atomKK->k_mass.view<DeviceType>();
rmass = atomKK->rmass;
rmass = atomKK->k_rmass.view<DeviceType>();
dpdTheta = atomKK->k_dpdTheta.view<DeviceType>();
k_cutsq.template sync<DeviceType>();
@ -564,7 +564,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeNo
a_f(j,2) -= delz*fpair;
}
if (rmass) {
if (rmass.data()) {
mass_i = rmass[i];
mass_j = rmass[j];
} else {

2
src/KOKKOS/pair_dpd_fdt_energy_kokkos.h
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@ -132,7 +132,7 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy {
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
double *rmass;
typename ArrayTypes<DeviceType>::t_float_1d_randomread rmass;
typename AT::t_efloat_1d dpdTheta;
typename AT::t_efloat_1d d_duCond,d_duMech;
HAT::t_efloat_1d h_duCond,h_duMech;