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need to update delete_Tcount before returning

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needs to be every timestep, regarding of Nfreq, etc. settings
This commit is contained in:
Jacob Gissinger
2025-01-25 23:14:09 -05:00
parent 8482d150e1
commit baf9a9b2d2
1 changed files with 10 additions and 4 deletions
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14
src/REAXFF/fix_reaxff_species.cpp
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@ -940,18 +940,24 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
{
int ndeletions;
int i, ndeletions;
int headroom = -1;
if (delete_Nsteps > 0) {
if (delete_Tcount[delete_Nsteps - 1] == -1) return;
if (delete_Tcount[delete_Nsteps - 1] == -1) {
for (i = delete_Nsteps - 1; i > 0; i--) delete_Tcount[i] = delete_Tcount[i - 1];
return;
}
ndeletions = delete_Tcount[0] - delete_Tcount[delete_Nsteps - 1];
if (delete_Nlimit_varid > -1)
delete_Nlimit = input->variable->compute_equal(delete_Nlimit_varid);
headroom = MAX(0, delete_Nlimit - ndeletions);
if (headroom == 0) return;
if (headroom == 0) {
for (i = delete_Nsteps - 1; i > 0; i--) delete_Tcount[i] = delete_Tcount[i - 1];
return;
}
}
int i, j, m, n, itype, cid;
int j, m, n, itype, cid;
int ndel, ndelone, count, count_tmp;
int *Nameall;
int *mask = atom->mask;