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This commit is contained in:
Stan Gerald Moore
2021-09-08 15:45:54 -06:00
parent 8b9dd6b0c1
commit ede892c83f
3 changed files with 9 additions and 9 deletions
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12
src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
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@ -289,7 +289,7 @@ void FixACKS2ReaxFFKokkos<DeviceType>::pre_force(int vflag)
if (neighflag == FULL) {
FixACKS2ReaxFFKokkosComputeXFunctor<DeviceType, FULL> computeX_functor(this);
Kokkos::parallel_scan(nn,computeX_functor);
} else if (neighflag == HALFTHREAD) {
} else if (neighflag == HALFTHREAD) {
FixACKS2ReaxFFKokkosComputeXFunctor<DeviceType, HALFTHREAD> computeX_functor(this);
Kokkos::parallel_scan(nn,computeX_functor);
} else {
@ -478,7 +478,7 @@ void FixACKS2ReaxFFKokkos<DeviceType>::allocate_array()
template<class DeviceType>
void FixACKS2ReaxFFKokkos<DeviceType>::deallocate_array()
{
{
memoryKK->destroy_kokkos(k_s,s);
memoryKK->destroy_kokkos(k_chi_field,chi_field);
memoryKK->destroy_kokkos(X_diag);
@ -1268,7 +1268,7 @@ int FixACKS2ReaxFFKokkos<DeviceType>::bicgstab_solve()
pack_flag = 3;
k_y.template modify<DeviceType>();
k_y.template sync<LMPHostType>();
if (neighflag != FULL)
if (neighflag != FULL)
comm->reverse_comm_fix(this); //Coll_vector( y );
more_reverse_comm(k_y.h_view.data());
k_y.template modify<LMPHostType>();
@ -1683,13 +1683,13 @@ void FixACKS2ReaxFFKokkos<DeviceType>::operator() (TagACKS2Dot4, const int &ii,
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixACKS2ReaxFFKokkos<DeviceType>::operator() (TagACKS2Dot5, const int &ii, double &lsum) const
{
{
const int i = d_ilist[ii];
if (mask[i] & groupbit) {
lsum += d_y[i] * d_y[i];
lsum += d_y[NN+i] * d_y[NN+i];
}
// last two rows
if (comm_me_0_flag && ii == 0) {
lsum += d_y[2*NN] * d_y[2*NN];
@ -1732,7 +1732,7 @@ void FixACKS2ReaxFFKokkos<DeviceType>::operator() (TagACKS2Precon2, const int &i
if (comm_me_0_flag && ii == 0) {
d_q_hat[2*NN] = d_q[2*NN];
d_q_hat[2*NN + 1] = d_q[2*NN + 1];
}
}
}
/* ---------------------------------------------------------------------- */

2
src/REAXFF/fix_acks2_reaxff.cpp
View File

@ -543,7 +543,7 @@ int FixACKS2ReaxFF::BiCGStab(double *b, double *x)
if (i > 1) {
beta = (rho / rho_old) * (alpha / omega);
vector_sum(q , 1., p, -omega, z, nn);
vector_sum(p , 1., r, beta, q, nn);
vector_sum(p , 1., r, beta, q, nn);
} else {
vector_copy(p, r, nn);
}

4
src/REAXFF/reaxff_types.h
View File

@ -77,7 +77,7 @@ struct single_body_parameters {
double b_o_131;
double b_o_132;
double b_o_133;
double bcut_acks2; // ACKS2 bond cutoff
double bcut_acks2; // ACKS2 bond cutoff
/* Line four in the field file */
double p_ovun2;
@ -213,7 +213,7 @@ struct reax_system {
LR_lookup_table **LR;
int omp_active;
int acks2_flag;
int acks2_flag;
};
/* system control parameters */