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Small cleanup

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This commit is contained in:
Stan Moore
2022-11-01 07:20:17 -07:00
parent ed46cfab89
commit 35bbab15da
6 changed files with 40 additions and 40 deletions
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6
src/KOKKOS/mliap_data_kokkos.cpp
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@ -70,6 +70,7 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
list = list_in;
// grow nmax gradforce array if necessary
if (atom->nmax > nmax) {
nmax = atom->nmax;
memoryKK->destroy_kokkos(k_gradforce,gradforce);
@ -77,10 +78,12 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
}
// clear gradforce array
auto d_gradforce = k_gradforce.template view<DeviceType>();
Kokkos::deep_copy(d_gradforce, 0.);
// grow arrays if necessary
nlistatoms = list->inum;
if (nlistatoms_max < nlistatoms) {
memoryKK->destroy_kokkos(k_betas,betas);
@ -113,6 +116,7 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
grow_neigharrays();
// Use the ielems memory for prefix scan and set it at the end to the i type
auto d_iatoms = k_iatoms.template view<DeviceType>();
auto d_ielems = k_ielems.template view<DeviceType>();
auto d_ij = k_ij.template view<DeviceType>();
@ -179,7 +183,9 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
template<class DeviceType>
void MLIAPDataKokkos<DeviceType>::grow_neigharrays() {
AtomKokkos *atomKK = (AtomKokkos *) atom;
// grow neighbor arrays if necessary
if (natomneigh_max < nlistatoms) {
natomneigh_max = nlistatoms;

2
src/KOKKOS/mliap_descriptor_kokkos.h
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@ -44,8 +44,6 @@ template <class DeviceType> class MLIAPDescriptorKokkos : virtual protected Poin
virtual ~MLIAPDescriptorKokkos()
{
//memoryKK->destroy_kokkos(k_coeffelem);
//model->coeffelem = nullptr;
memoryKK->destroy_kokkos(k_wjelem);
}

12
src/KOKKOS/mliap_descriptor_so3_kokkos.cpp
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@ -183,24 +183,23 @@ void MLIAPDescriptorSO3Kokkos<DeviceType>::v_tally(int vflag_either, int vflag_g
template <class DeviceType>
void MLIAPDescriptorSO3Kokkos<DeviceType>::compute_force_gradients(class MLIAPData *data_)
{
error->all(FLERR,"This has not been tested in cuda/kokkos");
auto data = static_cast<MLIAPDataKokkos<DeviceType>*>(data_);
int npairs = data->nij_total;
so3ptr_kokkos->spectrum_dxdr(data->nlistatoms, data->k_numneighs, data->k_jelems, this->k_wjelem, data->k_rij, data->k_ij,
nmax, lmax, rcutfac, alpha, npairs, data->ndescriptors);
auto d_dplist_r=so3ptr_kokkos->k_dplist_r;
auto d_dplist_r = so3ptr_kokkos->k_dplist_r;
auto d_gradforce = data->k_gradforce.template view<DeviceType>();
auto d_gamma= data->k_gamma.template view<DeviceType>();
auto d_gamma = data->k_gamma.template view<DeviceType>();
auto d_gamma_row_index = data->k_gamma_row_index.template view<DeviceType>();
auto d_gamma_col_index = data->k_gamma_col_index.template view<DeviceType>();
auto d_jatoms= data->k_jatoms.template view<DeviceType>();
auto d_ij= data->k_ij.template view<DeviceType>();
auto d_jatoms = data->k_jatoms.template view<DeviceType>();
auto d_ij = data->k_ij.template view<DeviceType>();
auto d_numneighs = data->k_numneighs.template view<DeviceType>();
auto d_iatoms = data->k_iatoms.template view<DeviceType>();
auto yoffset=data->yoffset, zoffset=data->zoffset, gamma_nnz=data->gamma_nnz;
auto yoffset = data->yoffset, zoffset = data->zoffset, gamma_nnz = data->gamma_nnz;
Kokkos::parallel_for (data->nlistatoms, KOKKOS_LAMBDA (int ii) {
const int i = d_iatoms(ii);
@ -253,7 +252,6 @@ void MLIAPDescriptorSO3Kokkos<DeviceType>::compute_descriptor_gradients(class ML
template <class DeviceType>
void MLIAPDescriptorSO3Kokkos<DeviceType>::init()
{
//MLIAPDescriptorSO3::init();
so3ptr_kokkos->init();
MLIAPDescriptorKokkos<DeviceType>::init_data();
}

4
src/KOKKOS/mliap_model_linear_kokkos.cpp
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@ -41,7 +41,7 @@ void MLIAPModelLinearKokkos<DeviceType>::compute_gradients(class MLIAPData *data
// read but never changes
auto d_coeffelem = this->k_coeffelem.template view<DeviceType>();
//read
// read
auto d_ielems = k_data->k_ielems.template view<DeviceType>();
auto d_descriptors = k_data->k_descriptors.template view<DeviceType>();
@ -51,6 +51,7 @@ void MLIAPModelLinearKokkos<DeviceType>::compute_gradients(class MLIAPData *data
const auto eflag = data->eflag;
const int ndescriptors=data->ndescriptors;
Kokkos::parallel_reduce(data->nlistatoms, KOKKOS_LAMBDA (int ii, double &update) {
const int ielem = d_ielems(ii);
@ -70,7 +71,6 @@ void MLIAPModelLinearKokkos<DeviceType>::compute_gradients(class MLIAPData *data
d_eatoms(ii) = etmp;
}
}, data->energy);
}
/* ---------------------------------------------------------------------- */

55
src/KOKKOS/mliap_so3_kokkos.cpp
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@ -13,7 +13,6 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Byungkyun Kang (University of Nevada, Las Vegas)
Contributing author: Matt Bettencourt (NVIDIA)
------------------------------------------------------------------------- */
@ -99,11 +98,11 @@ MLIAP_SO3Kokkos<DeviceType>::~MLIAP_SO3Kokkos()
memoryKK->destroy_kokkos(m_clisttot_r);
memoryKK->destroy_kokkos(m_clisttot_i);
t_numneighs=int_1d();
t_jelems=int_1d();
t_wjelem=float_1d();
t_rij=float_2d();
t_ij=int_1d();
t_numneighs = int_1d();
t_jelems = int_1d();
t_wjelem = float_1d();
t_rij = float_2d();
t_ij = int_1d();
}
/* ---------------------------------------------------------------------- */
@ -128,7 +127,8 @@ void MLIAP_SO3Kokkos<DeviceType>::init()
memoryKK->create_kokkos(m_ellm1, totali, "MLIAP_SO3Kokkos:m_ellm1");
alloc_init = 2.0 * totali * sizeof(double);
using range=Kokkos::RangePolicy<DeviceType>;
auto ellpl1=m_ellpl1, ellm1=m_ellm1;
auto ellpl1 = m_ellpl1, ellm1 = m_ellm1;
Kokkos::parallel_for(range(0,m_lmax), KOKKOS_LAMBDA (int ll) {
int l=ll+1;
ellpl1[l] = get_sum(0, l + 2, 1, 2);
@ -145,10 +145,10 @@ void MLIAP_SO3Kokkos<DeviceType>::init()
memoryKK->create_kokkos(m_Ylms, totali, "MLIAP_SO3Kokkos:m_Ylms");
alloc_init += 2 * totali * sizeof(double);
auto pfac=m_pfac, Ylms=m_Ylms;
auto pfac_l2=m_pfac_l2, lmax=m_lmax;
auto pfac = m_pfac, Ylms = m_Ylms;
auto pfac_l2 = m_pfac_l2, lmax = m_lmax;
// Serial but just to make sure run with device memory
Kokkos::parallel_for(range(0,1), KOKKOS_LAMBDA (int ){
Kokkos::parallel_for(range(0,1), KOKKOS_LAMBDA (int ) {
int i=0;
for (int l = 0; l < lmax + 2; l++)
for (int m = -l; m < l + 1; m++) {
@ -156,7 +156,7 @@ void MLIAP_SO3Kokkos<DeviceType>::init()
Ylms[i] = pfac[l * pfac_l2 + m];
i += 1;
}
});
});
m_dfac_l1 = m_lmax + 1;
m_dfac_l2 = m_numYlms + 1;
@ -175,10 +175,11 @@ void MLIAP_SO3Kokkos<DeviceType>::init()
memoryKK->create_kokkos(m_dfac5, totali, "MLIAP_SO3Kokkos:m_dfac5");
alloc_init += 6.0 * totali * sizeof(double);
auto dfac0=m_dfac0,dfac1=m_dfac1,dfac2=m_dfac2,dfac3=m_dfac3,dfac4=m_dfac4,dfac5=m_dfac5;
auto dfac_l2=m_dfac_l2;
auto dfac0 = m_dfac0,dfac1 = m_dfac1,dfac2 = m_dfac2,dfac3 = m_dfac3,dfac4 = m_dfac4,dfac5 = m_dfac5;
auto dfac_l2 = m_dfac_l2;
Kokkos::parallel_for(range(0,m_lmax), KOKKOS_LAMBDA (int ll) {
int l=ll+1;
int l = ll+1;
for (int m = -l; m < l + 1; m++) {
dfac0[l * dfac_l2 + m] =
-sqrt(((l + 1.0) * (l + 1.0) - m * m) / (2.0 * l + 1.0) / (2.0 * l + 3.0)) * l;
@ -424,8 +425,8 @@ void MLIAP_SO3Kokkos<DeviceType>::compute_pi(int nmax, int lmax, ViewType clistt
for (m = -l; m < l + 1; m++) {
plist_r(indpl, i) += ( clisttot_r(n1, j) * clisttot_r(n2, j) +
clisttot_i(n1, j) * clisttot_i(n2, j)) *
plist_r(indpl, i) += (clisttot_r(n1, j) * clisttot_r(n2, j) +
clisttot_i(n1, j) * clisttot_i(n2, j)) *
norm;
j += 1;
}
@ -481,7 +482,6 @@ template <class DeviceType>
KOKKOS_INLINE_FUNCTION
double MLIAP_SO3Kokkos<DeviceType>::compute_sfac(double r, double rcut) const
{
if (r > rcut)
return 0.0;
else
@ -493,7 +493,6 @@ template <class DeviceType>
KOKKOS_INLINE_FUNCTION
double MLIAP_SO3Kokkos<DeviceType>::compute_dsfac(double r, double rcut) const
{
if (r > rcut)
return 0.0;
else
@ -753,21 +752,21 @@ void MLIAP_SO3Kokkos<DeviceType>::spectrum(int nlocal, DAT::tdual_int_1d numneig
alloc_arrays += 2.0 * totali * sizeof(double);
}
t_numneighs=numneighs.template view<DeviceType>();
t_jelems=jelems.template view<DeviceType>();
t_wjelem=wjelem.template view<DeviceType>();
t_rij=rij.template view<DeviceType>();
t_numneighs = numneighs.template view<DeviceType>();
t_jelems = jelems.template view<DeviceType>();
t_wjelem = wjelem.template view<DeviceType>();
t_rij = rij.template view<DeviceType>();
t_ij = k_ij.template view<DeviceType>();
t_nmax=nmax;
t_lmax=lmax;
t_rcut=rcut;
t_alpha=alpha;
t_nmax = nmax;
t_lmax = lmax;
t_rcut = rcut;
t_alpha = alpha;
{
Kokkos::RangePolicy<DeviceType,MLIAPSO3GetSBESArrayTag> range(0,nlocal);
Kokkos::parallel_for(range, *this);
}
{
Kokkos::RangePolicy<DeviceType,MLIAPSO3GetRipArrayTag> range(0,nlocal);
Kokkos::parallel_for(range, *this);
@ -838,7 +837,6 @@ void MLIAP_SO3Kokkos<DeviceType>::operator() (const MLIAP_SO3Kokkos<DeviceType>:
}
}
compute_pi(t_nmax, t_lmax, clisttot_r, clisttot_i, m_numYlms, m_plist_r, ii);
}
/* ---------------------------------------------------------------------- */
@ -903,6 +901,7 @@ void MLIAP_SO3Kokkos<DeviceType>::spectrum_dxdr(int nlocal, DAT::tdual_int_1d nu
Kokkos::RangePolicy<DeviceType,MLIAPSO3GetSBESArrayTag> range(0,nlocal);
Kokkos::parallel_for(range, *this);
}
{
Kokkos::RangePolicy<DeviceType,MLIAPSO3GetRipArrayTag> range(0,nlocal);
Kokkos::parallel_for(range, *this);

1
src/KOKKOS/pair_mliap_kokkos.cpp
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@ -212,7 +212,6 @@ void PairMLIAPKokkos<DeviceType>::coeff(int narg, char **arg) {
k_cutsq.modify<LMPHostType>();
k_cutsq.sync<DeviceType>();
// clear setflag since coeff() called once with I,J = * *
int n = atom->ntypes;