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Fix remaining issues

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This commit is contained in:
Stan Moore
2021-09-15 14:32:00 -06:00
parent c858703156
commit 1adbd5f667
4 changed files with 6 additions and 5 deletions
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1
src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
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@ -1961,6 +1961,7 @@ int FixACKS2ReaxFFKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
template<class DeviceType>
void FixACKS2ReaxFFKokkos<DeviceType>::get_chi_field()
{
atomKK->sync(Host,X_MASK|MASK_MASK|IMAGE_MASK);
FixQEqReaxFF::get_chi_field();
k_chi_field.modify_host();
k_chi_field.sync_device();

3
src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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@ -378,7 +378,7 @@ void FixQEqReaxFFKokkos<DeviceType>::allocate_array()
d_d = k_d.template view<DeviceType>();
h_d = k_d.h_view;
memoryKK->create_kokkos(k_chi_field,chi_field,nmax,"acks2/kk:chi_field");
memoryKK->create_kokkos(k_chi_field,chi_field,nmax,"qeq/kk:chi_field");
d_chi_field = k_chi_field.template view<DeviceType>();
}
@ -1588,6 +1588,7 @@ int FixQEqReaxFFKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
template<class DeviceType>
void FixQEqReaxFFKokkos<DeviceType>::get_chi_field()
{
atomKK->sync(Host,X_MASK|MASK_MASK|IMAGE_MASK);
FixQEqReaxFF::get_chi_field();
k_chi_field.modify_host();
k_chi_field.sync_device();

1
src/REAXFF/fix_acks2_reaxff.cpp
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@ -342,7 +342,6 @@ void FixACKS2ReaxFF::init_storage()
void FixACKS2ReaxFF::pre_force(int /*vflag*/)
{
if (update->ntimestep % nevery) return;
if (comm->me == 0) t_start = MPI_Wtime();
int n = atom->nlocal;

6
src/REAXFF/reaxff_nonbonded.cpp
View File

@ -73,7 +73,7 @@ namespace ReaxFF {
double dr3gamij_1, dr3gamij_3;
double e_ele, e_vdW, e_core, SMALL = 0.0001;
double e_lg, de_lg, r_ij5, r_ij6, re6;
double xcut, bond_softness, d_bond_softness, d, effpot_diff;
double bond_softness, d_bond_softness, d, effpot_diff;
two_body_parameters *twbp;
far_neighbor_data *nbr_pj;
reax_list *far_nbrs;
@ -409,8 +409,8 @@ namespace ReaxFF {
flag = 0;
/* kinetic energy terms */
xcut = 0.5 * ( system->reax_param.sbp[ system->my_atoms[i].type ].bcut_acks2
+ system->reax_param.sbp[ system->my_atoms[j].type ].bcut_acks2 );
double xcut = 0.5 * ( system->reax_param.sbp[ system->my_atoms[i].type ].bcut_acks2
+ system->reax_param.sbp[ system->my_atoms[j].type ].bcut_acks2 );
if(nbr_pj->d <= xcut) {
if (j < natoms) flag = 1;