tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #3053 from stanmoore1/kk_desul

Browse Source 
Enable Kokkos Desul atomics in Makefile to match CMake settings
This commit is contained in:
Axel Kohlmeyer
2021-12-11 06:12:50 -05:00
committed by GitHub
parent abd3df0c5a fc64fca3d9
commit 4f34c4374b
12 changed files with 28 additions and 28 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
lib/kokkos/Makefile.kokkos
View File

@ -33,8 +33,8 @@ KOKKOS_DEBUG ?= "no"
KOKKOS_USE_TPLS ?= ""
# Options: c++14,c++1y,c++17,c++1z,c++2a
KOKKOS_CXX_STANDARD ?= "c++14"
# Options: aggressive_vectorization,disable_profiling,enable_large_mem_tests,disable_complex_align,disable_deprecated_code,enable_deprecation_warnings
KOKKOS_OPTIONS ?= ""
# Options: aggressive_vectorization,disable_profiling,enable_large_mem_tests,disable_complex_align,disable_deprecated_code,enable_deprecation_warnings,enable_desul_atomics
KOKKOS_OPTIONS ?= "enable_desul_atomics"
KOKKOS_CMAKE ?= "no"
KOKKOS_TRIBITS ?= "no"
KOKKOS_STANDALONE_CMAKE ?= "no"

4
src/KOKKOS/bond_fene_kokkos.cpp
View File

@ -190,9 +190,9 @@ void BondFENEKokkos<DeviceType>::operator()(TagBondFENECompute<NEWTON_BOND,EVFLA
if (rlogarg < 0.1) {
if (!d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
d_warning_flag() = 1;
if (rlogarg <= -3.0 && !d_error_flag())
Kokkos::atomic_fetch_add(&d_error_flag(),1);
d_error_flag() = 1;
rlogarg = 0.1;
}

2
src/KOKKOS/comm_kokkos.cpp
View File

@ -627,7 +627,7 @@ struct BuildExchangeListFunctor {
KOKKOS_INLINE_FUNCTION
void operator() (int i) const {
if (_x(i,_dim) < _lo || _x(i,_dim) >= _hi) {
const int mysend=Kokkos::atomic_fetch_add(&_nsend(),1);
const int mysend = Kokkos::atomic_fetch_add(&_nsend(),1);
if (mysend < (int)_sendlist.extent(0)) {
_sendlist(mysend) = i;
_sendflag(i) = 1;

2
src/KOKKOS/dihedral_charmm_kokkos.cpp
View File

@ -262,7 +262,7 @@ void DihedralCharmmKokkos<DeviceType>::operator()(TagDihedralCharmmCompute<NEWTO
// error check
if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
d_warning_flag() = 1;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

2
src/KOKKOS/dihedral_class2_kokkos.cpp
View File

@ -280,7 +280,7 @@ void DihedralClass2Kokkos<DeviceType>::operator()(TagDihedralClass2Compute<NEWTO
// error check
if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
d_warning_flag() = 1;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

2
src/KOKKOS/dihedral_harmonic_kokkos.cpp
View File

@ -217,7 +217,7 @@ void DihedralHarmonicKokkos<DeviceType>::operator()(TagDihedralHarmonicCompute<N
// error check
if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
d_warning_flag() = 1;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

2
src/KOKKOS/dihedral_opls_kokkos.cpp
View File

@ -243,7 +243,7 @@ void DihedralOPLSKokkos<DeviceType>::operator()(TagDihedralOPLSCompute<NEWTON_BO
// error check
if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
d_warning_flag() = 1;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

4
src/KOKKOS/improper_class2_kokkos.cpp
View File

@ -280,10 +280,10 @@ void ImproperClass2Kokkos<DeviceType>::operator()(TagImproperClass2Compute<NEWTO
/*
if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
d_warning_flag() = 1;
*/
if ((costheta[0] == -1.0 || costheta[1] == -1.0 || costheta[2] == -1.0) && !d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
d_warning_flag() = 1;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

2
src/KOKKOS/improper_harmonic_kokkos.cpp
View File

@ -208,7 +208,7 @@ void ImproperHarmonicKokkos<DeviceType>::operator()(TagImproperHarmonicCompute<N
// error check
if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
Kokkos::atomic_fetch_add(&d_warning_flag(),1);
d_warning_flag() = 1;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

12
src/KOKKOS/nbin_ssa_kokkos.cpp
View File

@ -228,12 +228,12 @@ void NBinSSAKokkos<DeviceType>::binIDAtomsItem(const int &i, int &update) const
binID(i) = ibin;
// Find the bounding box of the local atoms in the bins
if (loc[0] < d_lbinxlo()) Kokkos::atomic_fetch_min(&d_lbinxlo(),loc[0]);
if (loc[0] >= d_lbinxhi()) Kokkos::atomic_fetch_max(&d_lbinxhi(),loc[0] + 1);
if (loc[1] < d_lbinylo()) Kokkos::atomic_fetch_min(&d_lbinylo(),loc[1]);
if (loc[1] >= d_lbinyhi()) Kokkos::atomic_fetch_max(&d_lbinyhi(),loc[1] + 1);
if (loc[2] < d_lbinzlo()) Kokkos::atomic_fetch_min(&d_lbinzlo(),loc[2]);
if (loc[2] >= d_lbinzhi()) Kokkos::atomic_fetch_max(&d_lbinzhi(),loc[2] + 1);
if (loc[0] < d_lbinxlo()) Kokkos::atomic_min(&d_lbinxlo(),loc[0]);
if (loc[0] >= d_lbinxhi()) Kokkos::atomic_max(&d_lbinxhi(),loc[0] + 1);
if (loc[1] < d_lbinylo()) Kokkos::atomic_min(&d_lbinylo(),loc[1]);
if (loc[1] >= d_lbinyhi()) Kokkos::atomic_max(&d_lbinyhi(),loc[1] + 1);
if (loc[2] < d_lbinzlo()) Kokkos::atomic_min(&d_lbinzlo(),loc[2]);
if (loc[2] >= d_lbinzhi()) Kokkos::atomic_max(&d_lbinzhi(),loc[2] + 1);
const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1);
if (update <= ac) update = ac + 1;

16
src/KOKKOS/neigh_bond_kokkos.cpp
View File

@ -291,7 +291,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondBondAll, const int &i,
if (newton_bond || i < atom1) {
const int nbondlist = Kokkos::atomic_fetch_add(&d_nlist(),1);
if (nbondlist >= maxbond && !d_fail_flag())
Kokkos::atomic_fetch_add(&d_fail_flag(),1);
d_fail_flag() = 1;
if (d_fail_flag()) continue;
v_bondlist(nbondlist,0) = i;
v_bondlist(nbondlist,1) = atom1;
@ -379,7 +379,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondBondPartial, const int
if (newton_bond || i < atom1) {
const int nbondlist = Kokkos::atomic_fetch_add(&d_nlist(),1);
if (nbondlist >= maxbond && !d_fail_flag())
Kokkos::atomic_fetch_add(&d_fail_flag(),1);
d_fail_flag() = 1;
if (d_fail_flag()) continue;
v_bondlist(nbondlist,0) = i;
v_bondlist(nbondlist,1) = atom1;
@ -495,7 +495,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondAngleAll, const int &i,
if (newton_bond || (i <= atom1 && i <= atom2 && i <= atom3)) {
const int nanglelist = Kokkos::atomic_fetch_add(&d_nlist(),1);
if (nanglelist >= maxangle && !d_fail_flag())
Kokkos::atomic_fetch_add(&d_fail_flag(),1);
d_fail_flag() = 1;
if (d_fail_flag()) continue;
v_anglelist(nanglelist,0) = atom1;
v_anglelist(nanglelist,1) = atom2;
@ -590,7 +590,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondAnglePartial, const int
if (newton_bond || (i <= atom1 && i <= atom2 && i <= atom3)) {
const int nanglelist = Kokkos::atomic_fetch_add(&d_nlist(),1);
if (nanglelist >= maxangle && !d_fail_flag())
Kokkos::atomic_fetch_add(&d_fail_flag(),1);
d_fail_flag() = 1;
if (d_fail_flag()) continue;
v_anglelist(nanglelist,0) = atom1;
v_anglelist(nanglelist,1) = atom2;
@ -725,7 +725,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralAll, const int
(i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
const int ndihedrallist = Kokkos::atomic_fetch_add(&d_nlist(),1);
if (ndihedrallist >= maxdihedral && !d_fail_flag())
Kokkos::atomic_fetch_add(&d_fail_flag(),1);
d_fail_flag() = 1;
if (d_fail_flag()) continue;
v_dihedrallist(ndihedrallist,0) = atom1;
v_dihedrallist(ndihedrallist,1) = atom2;
@ -825,7 +825,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralPartial, const
(i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
const int ndihedrallist = Kokkos::atomic_fetch_add(&d_nlist(),1);
if (ndihedrallist >= maxdihedral && !d_fail_flag())
Kokkos::atomic_fetch_add(&d_fail_flag(),1);
d_fail_flag() = 1;
if (d_fail_flag()) continue;
v_dihedrallist(ndihedrallist,0) = atom1;
v_dihedrallist(ndihedrallist,1) = atom2;
@ -979,7 +979,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondImproperAll, const int
(i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
const int nimproperlist = Kokkos::atomic_fetch_add(&d_nlist(),1);
if (nimproperlist >= maximproper && !d_fail_flag())
Kokkos::atomic_fetch_add(&d_fail_flag(),1);
d_fail_flag() = 1;
if (d_fail_flag()) continue;
v_improperlist(nimproperlist,0) = atom1;
v_improperlist(nimproperlist,1) = atom2;
@ -1079,7 +1079,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondImproperPartial, const
(i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
const int nimproperlist = Kokkos::atomic_fetch_add(&d_nlist(),1);
if (nimproperlist >= maximproper && !d_fail_flag())
Kokkos::atomic_fetch_add(&d_fail_flag(),1);
d_fail_flag() = 1;
if (d_fail_flag()) continue;
v_improperlist(nimproperlist,0) = atom1;
v_improperlist(nimproperlist,1) = atom2;

4
src/KOKKOS/npair_ssa_kokkos.cpp
View File

@ -613,7 +613,7 @@ void NPairSSAKokkosExecute<DeviceType>::build_locals_onePhase(const bool firstTr
neigh_list.d_ilist(inum++) = i;
if (n > neigh_list.maxneighs) {
resize() = 1;
if (n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n);
if (n > new_maxneighs()) Kokkos::atomic_max(&new_maxneighs(),n);
}
}
}
@ -741,7 +741,7 @@ void NPairSSAKokkosExecute<DeviceType>::build_ghosts_onePhase(int workPhase) con
neigh_list.d_ilist(gNdx++) = i;
if (n > neigh_list.maxneighs) {
resize() = 1;
if (n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n);
if (n > new_maxneighs()) Kokkos::atomic_max(&new_maxneighs(),n);
}
}
}