From ac76176dd5099dc727e0ab195ea83ecfa05b8729 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 6 Apr 2025 07:29:35 -0400 Subject: [PATCH] must set lj cutoff to avoid uninitialized data access --- src/KOKKOS/pair_coul_long_kokkos.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 0452a08b8f..abbe46e660 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -378,6 +378,7 @@ void PairCoulLongKokkos::init_style() PairCoulLong::init_style(); Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + Kokkos::deep_copy(d_cut_ljsq,cut_coulsq); // error if rRESPA with inner levels @@ -415,6 +416,7 @@ double PairCoulLongKokkos::init_one(int i, int j) m_params[i][j] = m_params[j][i] = k_params.h_view(i,j); m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone; m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsq; + m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_coulsq; } k_cutsq.h_view(i,j) = cutone*cutone;