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Merge branch 'alphataubio-kokkos-fixes' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-kokkos-fixes

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This commit is contained in:
alphataubio
2024-11-08 18:01:54 -05:00
parent b830f7806e 339c9654de
commit aeca973f84
3 changed files with 11 additions and 1 deletions
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4
src/Depend.sh
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@ -68,6 +68,10 @@ if (test $1 = "COLLOID") then
depend OPENMP
fi
if (test $1 = "COLVARS") then
depend KOKKOS
fi
if (test $1 = "DIELECTRIC") then
depend OPENMP
fi

2
src/KOKKOS/Install.sh
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@ -133,6 +133,8 @@ action fix_acks2_reaxff_kokkos.cpp fix_acks2_reaxff.cpp
action fix_acks2_reaxff_kokkos.h fix_acks2_reaxff.h
action fix_cmap_kokkos.cpp fix_cmap.cpp
action fix_cmap_kokkos.h fix_cmap.h
action fix_colvars_kokkos.cpp fix_colvars.cpp
action fix_colvars_kokkos.h fix_colvars.h
action fix_deform_kokkos.cpp
action fix_deform_kokkos.h
action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp

6
src/KOKKOS/npair_kokkos.cpp
View File

@ -151,7 +151,11 @@ void NPairKokkos<DeviceType,HALF,NEWTON,GHOST,TRI,SIZE>::build(NeighList *list_)
if (GHOST)
nall += atom->nghost;
if (nall == 0) return;
if (nall == 0) {
list->inum = 0;
list->gnum = 0;
return;
}
list->grow(nall);