diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 0e1c97dbe0..6d3aecda0e 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -42,6 +42,7 @@ #include "domain.h" #include "error.h" #include "force.h" +#include "math_special.h" #include "memory.h" #include "neigh_list.h" #include "neigh_request.h" @@ -55,6 +56,9 @@ #include using namespace LAMMPS_NS; +using MathSpecial::square; +using MathSpecial::cube; + /* ---------------------------------------------------------------------- */ @@ -308,9 +312,9 @@ void PairBOP::allocate() tripletParameters = new TabularFunction[ntriples]; memory->create(elem2param,bop_types,bop_types,"BOP:elem2param"); memory->create(elem3param,bop_types,bop_types,bop_types,"BOP:elem3param"); - bytes += npairs*sizeof(PairParameters) + - ntriples*sizeof(TabularFunction) + bop_types*bop_types*sizeof(int) + - bop_types*bop_types*bop_types*sizeof(int); + bytes += (double)npairs*sizeof(PairParameters) + + (double)ntriples*sizeof(TabularFunction) + square(bop_types)*sizeof(int) + + cube(bop_types)*sizeof(int); memory->create(pi_a,npairs,"BOP:pi_a"); memory->create(pro_delta,bop_types,"BOP:pro_delta");