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correct forces and per-atom virials, but thermo still off

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This commit is contained in:
cjknight
2023-11-29 04:24:56 +00:00
parent 8d3c7cca94
commit 1be59745fb
1 changed files with 42 additions and 37 deletions
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79
src/USER-SUMAN/pair_brownian_kokkos.cpp
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@ -55,8 +55,8 @@ PairBrownianKokkos<DeviceType>::PairBrownianKokkos(LAMMPS *lmp) : PairBrownian(l
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TORQUE_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | RADIUS_MASK;
datamask_modify = F_MASK | TORQUE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_read = X_MASK | F_MASK | TORQUE_MASK | TYPE_MASK | VIRIAL_MASK | RADIUS_MASK;
datamask_modify = F_MASK | TORQUE_MASK | VIRIAL_MASK;
}
/* ---------------------------------------------------------------------- */
@ -104,34 +104,6 @@ void PairBrownianKokkos<DeviceType>::init_style()
printf("PairBrownianKokkos::init_style() flagdeform= %i flagwall= %i flaglog= %i R0= %f RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template<class DeviceType>
double PairBrownianKokkos<DeviceType>::init_one(int i, int j)
{
double cutone = PairBrownian::init_one(i,j);
double cutinnerm = cut_inner[i][j];
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
k_cut_inner.template modify<LMPHostType>();
return cutone;
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
template<class DeviceType>
void PairBrownianKokkos<DeviceType>::coeff(int narg, char **arg)
{
PairBrownian::coeff(narg,arg);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
@ -139,8 +111,6 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
printf("Inside compute()\n");
copymode = 1;
eflag = eflag_in;
vflag = vflag_in;
@ -208,6 +178,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_inner.template sync<DeviceType>();
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK | TORQUE_MASK);
@ -230,10 +201,14 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
d_neighbors = k_list->d_neighbors;
d_ilist = k_list->d_ilist;
copymode = 1;
EV_FLOAT ev;
printf(" -- starting parallel_for() neighflag= %i HALF= %i newton_pair= %i vflag_either= %i vflag_atom= %i flagfld= %i vflag_global= %i\n",
neighflag, HALF, newton_pair, vflag_either, vflag_atom, flagfld, vflag_global);
printf(" -- starting parallel_for() neighflag= %i HALF= %i HALFTHREAD= %i newton_pair= %i vflag_either= %i vflag_atom= %i flagfld= %i vflag_global= %i\n",
neighflag, HALF, HALFTHREAD, newton_pair, vflag_either, vflag_atom, flagfld, vflag_global);
#if 1
if (flagfld) { // FLAGFLD == 1
if (vflag_either) { // VFLAG == 1
if (neighflag == HALF) {
@ -283,6 +258,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
}
}
#endif
printf(" -- finished\n");
if (vflag_global) {
@ -293,15 +269,15 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[4] += ev.v[4];
virial[5] += ev.v[5];
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
printf("i= %i vatom= %f %f %f %f %f %f\n",0,vatom[0][0],vatom[0][1],vatom[0][2],vatom[0][3],vatom[0][4],vatom[0][5]);
printf("i= %i vflag_fdotr= %i vatom= %f %f %f %f %f %f\n",vflag_fdotr,0,vatom[0][0],vatom[0][1],vatom[0][2],vatom[0][3],vatom[0][4],vatom[0][5]);
copymode = 0;
@ -676,6 +652,35 @@ void PairBrownianKokkos<DeviceType>::settings(int narg, char **arg)
PairBrownian::settings(narg,arg);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template<class DeviceType>
double PairBrownianKokkos<DeviceType>::init_one(int i, int j)
{
double cutone = PairBrownian::init_one(i,j);
double cutinnerm = cut_inner[i][j];
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
k_cut_inner.template modify<LMPHostType>();
return cutone;
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
template<class DeviceType>
void PairBrownianKokkos<DeviceType>::coeff(int narg, char **arg)
{
PairBrownian::coeff(narg,arg);
}
namespace LAMMPS_NS {
template class PairBrownianKokkos<LMPDeviceType>;
#ifdef LMP_KOKKOS_GPU