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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4691 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-06 16:26:45 +00:00
parent 8f02ff3b29
commit 12d006eb94
1 changed files with 6 additions and 4 deletions
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10
src/REAX/pair_reax.cpp
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@ -253,7 +253,8 @@ void PairREAX::write_reax_positions()
FORTRAN(rsmall, RSMALL).na_local = nlocal;
if (nlocal+nghost > ReaxParams::nat)
error->one("reax_defs.h::NATDEF too small");
error->one("Pair reax NATDEF setting too small, "
"edit lib/reax/reax_defs.h");
jx = 0;
jy = ReaxParams::nat;
@ -336,9 +337,10 @@ void PairREAX::write_reax_vlist()
iii = j+1;
jjj = i+1;
}
if (nvpair >= nvpairmax)
error->one("reax_defs.h::NNEIGHMAXDEF too small");
if (nvpair >= nvpairmax)
error->one("Pair reax NNEIGHMAXDEF setting too small, "
"edit lib/reax/reax_defs.h");
FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii;
FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj;
FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 0;