ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Make Kokkos pair_snap chunksize user-settable

Browse Source
This commit is contained in:
Stan Moore
2020-02-24 12:53:01 -07:00
parent 7434267f57
commit 1b7a8d8875
3 changed files with 20 additions and 13 deletions
Download Patch File Download Diff File Expand all files Collapse all files

29
src/KOKKOS/pair_snap_kokkos_impl.h
View File

@ -198,7 +198,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
d_ninside = Kokkos::View<int*, DeviceType>("PairSNAPKokkos:ninside",inum);
}
int chunk_size = MIN(2000,inum);
chunk_size = MIN(chunk_size,inum);
chunk_offset = 0;
snaKK.grow_rij(chunk_size,max_neighs);
@ -221,7 +221,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for("PreUi",policy_preui,*this);
//ComputeUi
typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi> policy_ui(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length);
typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi> policy_ui(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length);
Kokkos::parallel_for("ComputeUi",policy_ui,*this);
//Ulisttot transpose
@ -253,11 +253,11 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for("ComputeYi",policy_yi,*this);
//ComputeDuidrj
typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDuidrj> policy_duidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length);
typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDuidrj> policy_duidrj(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length);
Kokkos::parallel_for("ComputeDuidrj",policy_duidrj,*this);
//ComputeDeidrj
typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDeidrj> policy_deidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length);
typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDeidrj> policy_deidrj(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length);
Kokkos::parallel_for("ComputeDeidrj",policy_deidrj,*this);
//ComputeForce
@ -514,11 +514,12 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeUi,const typename
SNAKokkos<DeviceType> my_sna = snaKK;
// Extract the atom number
int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
if (ii >= inum) return;
int ii = team.team_rank() + team.team_size() * (team.league_rank() %
((chunk_size+team.team_size()-1)/team.team_size()));
if (ii >= chunk_size) return;
// Extract the neighbor number
const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size());
const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size());
const int ninside = d_ninside(ii);
if (jj >= ninside) return;
@ -560,11 +561,12 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeDuidrj,const type
SNAKokkos<DeviceType> my_sna = snaKK;
// Extract the atom number
int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
if (ii >= inum) return;
int ii = team.team_rank() + team.team_size() * (team.league_rank() %
((chunk_size+team.team_size()-1)/team.team_size()));
if (ii >= chunk_size) return;
// Extract the neighbor number
const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size());
const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size());
const int ninside = d_ninside(ii);
if (jj >= ninside) return;
@ -577,11 +579,12 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeDeidrj,const type
SNAKokkos<DeviceType> my_sna = snaKK;
// Extract the atom number
int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size()));
if (ii >= inum) return;
int ii = team.team_rank() + team.team_size() * (team.league_rank() %
((chunk_size+team.team_size()-1)/team.team_size()));
if (ii >= chunk_size) return;
// Extract the neighbor number
const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size());
const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size());
const int ninside = d_ninside(ii);
if (jj >= ninside) return;

3
src/SNAP/pair_snap.cpp
View File

@ -635,6 +635,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
switchflag = 1;
bzeroflag = 1;
quadraticflag = 0;
chunk_size = 2000;
// open SNAP parameter file on proc 0
@ -698,6 +699,8 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
bzeroflag = atoi(keyval);
else if (strcmp(keywd,"quadraticflag") == 0)
quadraticflag = atoi(keyval);
else if (strcmp(keywd,"chunksize") == 0)
chunk_size = atoi(keyval);
else
error->all(FLERR,"Incorrect SNAP parameter file");
}

1
src/SNAP/pair_snap.h
View File

@ -59,6 +59,7 @@ protected:
double** bispectrum; // bispectrum components for all atoms in list
int *map; // mapping from atom types to elements
int twojmax, switchflag, bzeroflag;
int chunk_size;
double rfac0, rmin0, wj1, wj2;
int rcutfacflag, twojmaxflag; // flags for required parameters
int beta_max; // length of beta