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Updated SNAP in KOKKOS package so it compiles and runs

This commit is contained in:
Aidan P. Thompson 2019-06-13 09:54:56 -06:00
parent c5c03230cb
commit 65b87fa278
4 changed files with 39 additions and 87 deletions
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18
src/KOKKOS/pair_snap_kokkos_impl.h
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@ -85,9 +85,6 @@ void PairSNAPKokkos<DeviceType>::init_style()
if (force->newton_pair == 0)
error->all(FLERR,"Pair style SNAP requires newton pair on");
if (diagonalstyle != 3)
error->all(FLERR,"Must use diagonal style = 3 with pair snap/kk");
// irequest = neigh request made by parent class
neighflag = lmp->kokkos->neighflag;
@ -343,23 +340,12 @@ void PairSNAPKokkos<DeviceType>::coeff(int narg, char **arg)
Kokkos::deep_copy(d_coeffelem,h_coeffelem);
Kokkos::deep_copy(d_map,h_map);
// deallocate non-kokkos sna
if (sna) {
for (int tid = 0; tid<nthreads; tid++)
delete sna[tid];
delete [] sna;
sna = NULL;
}
// allocate memory for per OpenMP thread data which
// is wrapped into the sna class
snaKK = SNAKokkos<DeviceType>(rfac0,twojmax,
diagonalstyle,use_shared_arrays,
rmin0,switchflag,bzeroflag);
//if (!use_shared_arrays)
snaKK.grow_rij(nmax);
snaKK.grow_rij(0);
snaKK.init();
}
@ -667,8 +653,6 @@ double PairSNAPKokkos<DeviceType>::memory_usage()
int n = atom->ntypes+1;
bytes += n*n*sizeof(int);
bytes += n*n*sizeof(double);
bytes += 3*nmax*sizeof(double);
bytes += nmax*sizeof(int);
bytes += (2*ncoeffall)*sizeof(double);
bytes += (ncoeff*3)*sizeof(double);
bytes += snaKK.memory_usage();

8
src/KOKKOS/sna_kokkos.h
View File

@ -48,7 +48,7 @@ inline
SNAKokkos(const SNAKokkos<DeviceType>& sna, const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);
inline
SNAKokkos(double, int, int, int, double, int, int);
SNAKokkos(double, int, double, int, int);
KOKKOS_INLINE_FUNCTION
~SNAKokkos();
@ -178,12 +178,6 @@ inline
double, double, double, // compute_duidrj
double, double, double, double, double);
// if number of atoms are small use per atom arrays
// for twojmax arrays, rij, inside, bvec
// this will increase the memory footprint considerably,
// but allows parallel filling and reuse of these arrays
int use_shared_arrays;
// Sets the style for the switching function
// 0 = none
// 1 = cosine

97
src/KOKKOS/sna_kokkos_impl.h
View File

@ -27,19 +27,17 @@ static const double MY_PI = 3.14159265358979323846; // pi
template<class DeviceType>
inline
SNAKokkos<DeviceType>::SNAKokkos(double rfac0_in,
int twojmax_in, int diagonalstyle_in, int use_shared_arrays_in,
int twojmax_in,
double rmin0_in, int switch_flag_in, int bzero_flag_in)
{
wself = 1.0;
use_shared_arrays = use_shared_arrays_in;
rfac0 = rfac0_in;
rmin0 = rmin0_in;
switch_flag = switch_flag_in;
bzero_flag = bzero_flag_in;
twojmax = twojmax_in;
diagonalstyle = diagonalstyle_in;
ncoeff = compute_ncoeff();
@ -70,14 +68,12 @@ KOKKOS_INLINE_FUNCTION
SNAKokkos<DeviceType>::SNAKokkos(const SNAKokkos<DeviceType>& sna, const typename Kokkos::TeamPolicy<DeviceType>::member_type& team) {
wself = sna.wself;
use_shared_arrays = sna.use_shared_arrays;
rfac0 = sna.rfac0;
rmin0 = sna.rmin0;
switch_flag = sna.switch_flag;
bzero_flag = sna.bzero_flag;
twojmax = sna.twojmax;
diagonalstyle = sna.diagonalstyle;
ncoeff = sna.ncoeff;
nmax = sna.nmax;
@ -104,48 +100,45 @@ template<class DeviceType>
inline
void SNAKokkos<DeviceType>::build_indexlist()
{
if(diagonalstyle == 3) {
int idxj_count = 0;
int idxj_full_count = 0;
int idxj_count = 0;
int idxj_full_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
if (j >= j1) idxj_count++;
idxj_full_count++;
}
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
if (j >= j1) idxj_count++;
idxj_full_count++;
}
// indexList can be changed here
// indexList can be changed here
idxj = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj",idxj_count);
idxj_full = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj_full",idxj_full_count);
auto h_idxj = Kokkos::create_mirror_view(idxj);
auto h_idxj_full = Kokkos::create_mirror_view(idxj_full);
idxj = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj",idxj_count);
idxj_full = Kokkos::View<SNAKK_LOOPINDICES*, DeviceType>("SNAKokkos::idxj_full",idxj_full_count);
auto h_idxj = Kokkos::create_mirror_view(idxj);
auto h_idxj_full = Kokkos::create_mirror_view(idxj_full);
idxj_max = idxj_count;
idxj_full_max = idxj_full_count;
idxj_max = idxj_count;
idxj_full_max = idxj_full_count;
idxj_count = 0;
idxj_full_count = 0;
idxj_count = 0;
idxj_full_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
if (j >= j1) {
h_idxj[idxj_count].j1 = j1;
h_idxj[idxj_count].j2 = j2;
h_idxj[idxj_count].j = j;
idxj_count++;
}
h_idxj_full[idxj_full_count].j1 = j1;
h_idxj_full[idxj_full_count].j2 = j2;
h_idxj_full[idxj_full_count].j = j;
idxj_full_count++;
}
Kokkos::deep_copy(idxj,h_idxj);
Kokkos::deep_copy(idxj_full,h_idxj_full);
}
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = abs(j1 - j2); j <= MIN(twojmax, j1 + j2); j += 2) {
if (j >= j1) {
h_idxj[idxj_count].j1 = j1;
h_idxj[idxj_count].j2 = j2;
h_idxj[idxj_count].j = j;
idxj_count++;
}
h_idxj_full[idxj_full_count].j1 = j1;
h_idxj_full[idxj_full_count].j2 = j2;
h_idxj_full[idxj_full_count].j = j;
idxj_full_count++;
}
Kokkos::deep_copy(idxj,h_idxj);
Kokkos::deep_copy(idxj_full,h_idxj_full);
}
/* ---------------------------------------------------------------------- */
@ -1223,26 +1216,10 @@ int SNAKokkos<DeviceType>::compute_ncoeff()
ncount = 0;
for (int j1 = 0; j1 <= twojmax; j1++)
if(diagonalstyle == 0) {
for (int j2 = 0; j2 <= j1; j2++)
for (int j = abs(j1 - j2);
j <= MIN(twojmax, j1 + j2); j += 2)
ncount++;
} else if(diagonalstyle == 1) {
int j2 = j1;
for (int j2 = 0; j2 <= j1; j2++)
for (int j = abs(j1 - j2);
j <= MIN(twojmax, j1 + j2); j += 2)
ncount++;
} else if(diagonalstyle == 2) {
ncount++;
} else if(diagonalstyle == 3) {
for (int j2 = 0; j2 <= j1; j2++)
for (int j = abs(j1 - j2);
j <= MIN(twojmax, j1 + j2); j += 2)
if (j >= j1) ncount++;
}
j <= MIN(twojmax, j1 + j2); j += 2)
if (j >= j1) ncount++;
return ncount;
}

3
src/SNAP/sna.cpp
View File

@ -1208,9 +1208,6 @@ double SNA::memory_usage()
bytes += nmax * sizeof(double); // wj
bytes += nmax * sizeof(double); // rcutij
printf("SNAP Z list Memory Usage %d\n",idxz_max * sizeof(double) * 2);
printf("SNAP CG list Memory Usage %d\n",idxcg_max * sizeof(double));
return bytes;
}
/* ---------------------------------------------------------------------- */