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Update with changes made to fix_qeq_reaxff.cpp

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This commit is contained in:
Navraj Lalli
2024-09-02 16:59:07 +01:00
parent ba2217a4b4
commit 5fab9e665f
1 changed files with 10 additions and 6 deletions
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16
src/REAXFF/fix_qtpie_reaxff.cpp
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@ -372,7 +372,8 @@ void FixQtpieReaxFF::reallocate_storage()
void FixQtpieReaxFF::allocate_matrix()
{
int i,ii,m;
int i,ii;
bigint m;
int mincap;
double safezone;
@ -394,14 +395,17 @@ void FixQtpieReaxFF::allocate_matrix()
i = ilist[ii];
m += numneigh[i];
}
m_cap = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS);
bigint m_cap_big = (bigint)MAX(m * safezone, mincap * REAX_MIN_NBRS);
if (m_cap_big > MAXSMALLINT)
error->one(FLERR,"Too many neighbors in fix qeq/reaxff");
m_cap = m_cap_big;
H.n = n_cap;
H.m = m_cap;
memory->create(H.firstnbr,n_cap,"qtpie:H.firstnbr");
memory->create(H.numnbrs,n_cap,"qtpie:H.numnbrs");
memory->create(H.jlist,m_cap,"qtpie:H.jlist");
memory->create(H.val,m_cap,"qtpie:H.val");
memory->create(H.firstnbr,n_cap,"qeq:H.firstnbr");
memory->create(H.numnbrs,n_cap,"qeq:H.numnbrs");
memory->create(H.jlist,m_cap,"qeq:H.jlist");
memory->create(H.val,m_cap,"qeq:H.val");
}
/* ---------------------------------------------------------------------- */