diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp index df28b64e98..fd1e7cb490 100644 --- a/src/OPENMP/pair_reaxff_omp.cpp +++ b/src/OPENMP/pair_reaxff_omp.cpp @@ -106,14 +106,15 @@ void PairReaxFFOMP::init_style() auto acks2_fixes = modify->get_fix_by_style("^acks2/reax"); int have_qeq = modify->get_fix_by_style("^qeq/reax").size() - + modify->get_fix_by_style("^qeqr/reax").size() + + modify->get_fix_by_style("^qeq/rel/reax").size() + modify->get_fix_by_style("^qeq/shielded").size() + acks2_fixes.size() + modify->get_fix_by_style("^qtpie/reax").size(); if (qeqflag && (have_qeq != 1)) - error->all(FLERR,"Pair style reaxff/omp requires use of exactly one of the " - "fix qeq/reaxff or fix qeq/shielded or fix acks2/reaxff commands"); + error->all(FLERR,"Pair style reaxff requires use of exactly one of the " + "fix qeq/reaxff or fix qeq/shielded or fix acks2/reaxff or " + "fix qtpie/reaxff or fix qeq/rel/reaxff commands"); api->system->acks2_flag = acks2_fixes.size(); if (api->system->acks2_flag) diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 815146c3f1..28211d8b58 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -342,13 +342,13 @@ void PairReaxFF::init_style() auto acks2_fixes = modify->get_fix_by_style("^acks2/reax"); int have_qeq = modify->get_fix_by_style("^qeq/reax").size() + modify->get_fix_by_style("^qeq/shielded").size() + acks2_fixes.size() - + modify->get_fix_by_style("^qeqr/reax").size() + + modify->get_fix_by_style("^qeq/rel/reax").size() + modify->get_fix_by_style("^qtpie/reax").size(); if (qeqflag && (have_qeq != 1)) error->all(FLERR,"Pair style reaxff requires use of exactly one of the " "fix qeq/reaxff or fix qeq/shielded or fix acks2/reaxff or " - "fix qtpie/reaxff commands or fix qeqr/reaxff"); + "fix qtpie/reaxff or fix qeq/rel/reaxff commands"); api->system->acks2_flag = acks2_fixes.size(); if (api->system->acks2_flag) diff --git a/src/fix_efield.h b/src/fix_efield.h index 83b5cc8d7e..26182b0ae0 100644 --- a/src/fix_efield.h +++ b/src/fix_efield.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class FixEfield : public Fix { friend class FixQEqReaxFF; - friend class FixQEqrReaxFF; + friend class FixQEqRelReaxFF; friend class FixQtpieReaxFF; public: