From 5fab9e665f3243977f216f072b4c285bbcc248c1 Mon Sep 17 00:00:00 2001 From: Navraj Lalli Date: Mon, 2 Sep 2024 16:59:07 +0100 Subject: [PATCH] Update with changes made to fix_qeq_reaxff.cpp --- src/REAXFF/fix_qtpie_reaxff.cpp | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp index ac9415c306..904fb19029 100644 --- a/src/REAXFF/fix_qtpie_reaxff.cpp +++ b/src/REAXFF/fix_qtpie_reaxff.cpp @@ -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"); } /* ---------------------------------------------------------------------- */