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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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16
src/REAXFF/pair_reaxff.cpp
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@ -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();
}
}
/* ---------------------------------------------------------------------- */