From 8f6e454522fcbb908147d94fc4fe13c6b0adde18 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 23:40:28 -0400 Subject: [PATCH] single functions for CORESHELL styles are not implemented --- src/CORESHELL/pair_born_coul_long_cs.cpp | 1 + src/CORESHELL/pair_coul_long_cs.cpp | 1 + src/CORESHELL/pair_lj_class2_coul_long_cs.cpp | 1 + src/CORESHELL/pair_lj_cut_coul_long_cs.cpp | 1 + 4 files changed, 4 insertions(+) diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp index b56389e180..d50138145a 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.cpp +++ b/src/CORESHELL/pair_born_coul_long_cs.cpp @@ -41,6 +41,7 @@ using namespace LAMMPS_NS; PairBornCoulLongCS::PairBornCoulLongCS(LAMMPS *lmp) : PairBornCoulLong(lmp) { ewaldflag = pppmflag = 1; + single_enable = 0; // TODO: single function does not match compute ftable = NULL; writedata = 1; } diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp index 8280799389..ee03780a02 100644 --- a/src/CORESHELL/pair_coul_long_cs.cpp +++ b/src/CORESHELL/pair_coul_long_cs.cpp @@ -41,6 +41,7 @@ using namespace LAMMPS_NS; PairCoulLongCS::PairCoulLongCS(LAMMPS *lmp) : PairCoulLong(lmp) { ewaldflag = pppmflag = 1; + single_enable = 0; // TODO: single function does not match compute ftable = NULL; qdist = 0.0; } diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp index b99d03799a..75e3f5ed17 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp @@ -38,6 +38,7 @@ PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLo { ewaldflag = pppmflag = 1; respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed + single_enable = 0; // TODO: single function does not match compute writedata = 1; ftable = NULL; } diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp index 12d9088f26..9d60dfdbf6 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp @@ -42,6 +42,7 @@ PairLJCutCoulLongCS::PairLJCutCoulLongCS(LAMMPS *lmp) : PairLJCutCoulLong(lmp) { ewaldflag = pppmflag = 1; respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed + single_enable = 0; // TODO: single function does not match compute writedata = 1; ftable = NULL; qdist = 0.0;