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average charge -> total charge in pos file

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This commit is contained in:
Jacob Gissinger
2025-01-25 15:16:26 -05:00
parent 0a954b0129
commit ceac416f9a
1 changed files with 7 additions and 8 deletions
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15
src/REAXFF/fix_reaxff_species.cpp
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@ -836,7 +836,7 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
int count, count_tmp, m, n, k;
int *Nameall;
int *mask = atom->mask;
double avq, avq_tmp, avx[3], avx_tmp, box[3], halfbox[3];
double totq, totq_tmp, avx[3], avx_tmp, box[3], halfbox[3];
double **spec_atom = f_SPECBOND->array_atom;
if (multipos) OpenPos();
@ -863,7 +863,7 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
for (m = 1; m <= Nmole; m++) {
count = 0;
avq = 0.0;
totq = 0.0;
for (n = 0; n < 3; n++) avx[n] = 0.0;
for (n = 0; n < nutypes; n++) Name[n] = 0;
@ -874,7 +874,7 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
itype = ele2uele[atom->type[i] - 1];
Name[itype]++;
count++;
avq += spec_atom[i][0];
totq += spec_atom[i][0];
if ((x0[i].x - spec_atom[i][1]) > halfbox[0]) spec_atom[i][1] += box[0];
if ((spec_atom[i][1] - x0[i].x) > halfbox[0]) spec_atom[i][1] -= box[0];
if ((x0[i].y - spec_atom[i][2]) > halfbox[1]) spec_atom[i][2] += box[1];
@ -885,9 +885,9 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
}
}
avq_tmp = 0.0;
MPI_Allreduce(&avq, &avq_tmp, 1, MPI_DOUBLE, MPI_SUM, world);
avq = avq_tmp;
totq_tmp = 0.0;
MPI_Allreduce(&totq, &totq_tmp, 1, MPI_DOUBLE, MPI_SUM, world);
totq = totq_tmp;
for (n = 0; n < 3; n++) {
avx_tmp = 0.0;
@ -910,7 +910,6 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
}
}
if (count > 0) {
avq /= count;
for (k = 0; k < 3; k++) {
avx[k] /= count;
if (avx[k] >= domain->boxhi[k]) avx[k] -= box[k];
@ -919,7 +918,7 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
avx[k] -= domain->boxlo[k];
avx[k] /= box[k];
}
fprintf(pos, "\t%.8f \t%.8f \t%.8f \t%.8f", avq, avx[0], avx[1], avx[2]);
fprintf(pos, "\t%.8f \t%.8f \t%.8f \t%.8f", totq, avx[0], avx[1], avx[2]);
}
fprintf(pos, "\n");
}