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This commit is contained in:
Axel Kohlmeyer
2023-01-31 06:49:21 -05:00
parent e5615f2579
commit e5d921585b
1 changed files with 6 additions and 10 deletions
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6
src/REAXFF/pair_reaxff.cpp
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@ -110,9 +110,7 @@ PairReaxFF::PairReaxFF(LAMMPS *lmp) : Pair(lmp)
setup_flag = 0; setup_flag = 0;
fixspecies_flag = 0; fixspecies_flag = 0;
nmax = 0; nmax = 0;
list_blocking_flag = 0; list_blocking_flag = 0;
} }
@ -130,8 +128,8 @@ PairReaxFF::~PairReaxFF()
// deallocate reax data-structures // deallocate reax data-structures
if (api->control->tabulate) Deallocate_Lookup_Tables(api->system); if (api->control->tabulate) Deallocate_Lookup_Tables(api->system);
if (api->control->hbond_cut > 0) Delete_List(api->lists+HBONDS); if (api->control->hbond_cut > 0) Delete_List(api->lists+HBONDS);
Delete_List(api->lists+BONDS); Delete_List(api->lists+BONDS);
Delete_List(api->lists+THREE_BODIES); Delete_List(api->lists+THREE_BODIES);
Delete_List(api->lists+FAR_NBRS); Delete_List(api->lists+FAR_NBRS);
@ -163,7 +161,6 @@ PairReaxFF::~PairReaxFF()
memory->destroy(tmpbo); memory->destroy(tmpbo);
delete[] pvector; delete[] pvector;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -531,7 +528,6 @@ void PairReaxFF::compute(int eflag, int vflag)
} }
FindBond(); FindBond();
} }
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */