diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 1817efba33..1867aec81b 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -110,9 +110,7 @@ PairReaxFF::PairReaxFF(LAMMPS *lmp) : Pair(lmp) setup_flag = 0; fixspecies_flag = 0; - nmax = 0; - list_blocking_flag = 0; } @@ -130,8 +128,8 @@ PairReaxFF::~PairReaxFF() // deallocate reax data-structures if (api->control->tabulate) Deallocate_Lookup_Tables(api->system); - if (api->control->hbond_cut > 0) Delete_List(api->lists+HBONDS); + Delete_List(api->lists+BONDS); Delete_List(api->lists+THREE_BODIES); Delete_List(api->lists+FAR_NBRS); @@ -153,17 +151,16 @@ PairReaxFF::~PairReaxFF() memory->destroy(cutsq); memory->destroy(cutghost); - delete [] chi; - delete [] eta; - delete [] gamma; - delete [] bcut_acks2; + delete[] chi; + delete[] eta; + delete[] gamma; + delete[] bcut_acks2; } memory->destroy(tmpid); memory->destroy(tmpbo); - delete [] pvector; - + delete[] pvector; } /* ---------------------------------------------------------------------- */ @@ -531,7 +528,6 @@ void PairReaxFF::compute(int eflag, int vflag) } FindBond(); } - } /* ---------------------------------------------------------------------- */