[EXTERNAL] Re: Memory issue with qeq/reax/kk on GPU


This issue has been fixed in Kokkos and I updated the Kokkos library in LAMMPS (should be in the git/svn repos by tomorrow). Be sure to compile with “KOKKOS_ARCH = Pascal61”.


The new version solved my problems, thank you!

Although I encountered another issue with the KOKKOS version of reaxFF. If I try to run the AB example, the LAMMPS crashes. Apparently, the problem comes from a tabulation of long-range interactions, because if I switch it off (or remove the third line from lmp_control) the simulation runs normally.



I believe I have fixed the issue with tabulation of long-range interactions (see patch below, will be in the git/svn repos tomorrow). Interestingly, this issue didn’t show up on a K80 GPU. Let me know if you have any more issues.



diff --git a/src/KOKKOS/pair_reax_c_kokkos.cpp b/src/KOKKOS/pair_reax_c_kokkos.cpp

index ea89884…4fcb365 100644

— a/src/KOKKOS/pair_reax_c_kokkos.cpp

+++ b/src/KOKKOS/pair_reax_c_kokkos.cpp

@@ -370,43 +370,43 @@ void PairReaxCKokkos::init_md()

k_LR.h_view(i,j).a = LR[i][j].a;

k_LR.h_view(i,j).m = LR[i][j].m;

k_LR.h_view(i,j).c = LR[i][j].c;