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Merge pull request #2485 from stanmoore1/kk_reax_tweaks

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Kokkos ReaxFF tweaks
This commit is contained in:
Richard Berger
2020-11-25 15:13:20 -05:00
committed by GitHub
parent 7cb644b425 ec662a41de
commit 6b9cbd91bc
3 changed files with 2 additions and 6 deletions
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3
doc/src/package.rst
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@ -448,8 +448,7 @@ does not require atomic operations in the calculation of pair forces. For
that reason, *full* is the default setting for GPUs. However, when
running on CPUs, a *half* neighbor list is the default because it are
often faster, just as it is for non-accelerated pair styles. Similarly,
the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk <fix_qeq_reax>`. If not explicitly set, the value of
*neigh/qeq* will match *neigh*\ .
the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk <fix_qeq_reax>`.
If the *neigh/thread* keyword is set to *off*\ , then the KOKKOS package
threads only over atoms. However, for small systems, this may not expose

3
src/KOKKOS/kokkos.cpp
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@ -199,7 +199,6 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
#endif
neigh_thread = 0;
neigh_thread_set = 0;
neighflag_qeq_set = 0;
if (ngpus > 0) {
neighflag = FULL;
neighflag_qeq = FULL;
@ -314,7 +313,6 @@ void KokkosLMP::accelerator(int narg, char **arg)
neighflag = HALF;
}
else error->all(FLERR,"Illegal package kokkos command");
if (!neighflag_qeq_set) neighflag_qeq = neighflag;
iarg += 2;
} else if (strcmp(arg[iarg],"neigh/qeq") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
@ -326,7 +324,6 @@ void KokkosLMP::accelerator(int narg, char **arg)
neighflag_qeq = HALF;
}
else error->all(FLERR,"Illegal package kokkos command");
neighflag_qeq_set = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"binsize") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");

2
src/KOKKOS/kokkos_type.h
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@ -405,7 +405,7 @@ struct s_EV_FLOAT_REAX {
E_FLOAT evdwl;
E_FLOAT ecoul;
E_FLOAT v[6];
E_FLOAT ereax[10];
E_FLOAT ereax[9];
KOKKOS_INLINE_FUNCTION
s_EV_FLOAT_REAX() {
evdwl = 0;