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Commit 5f0aebde authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
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PuReMD: fix issue with force tabulation when using full nbr list / charge matrix.

parent d4387e8e
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......@@ -253,7 +253,11 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system, control_params *control,
j = nbr_pj->nbr;
orig_j = system->my_atoms[j].orig_id;
#if defined(HALF_LIST)
if ( nbr_pj->d <= control->nonb_cut && (j < natoms || orig_i < orig_j) )
#else
if ( nbr_pj->d <= control->nonb_cut && orig_i < orig_j )
#endif
{
j = nbr_pj->nbr;
type_j = system->my_atoms[j].type;
......
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