diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp index 05ce474b73..b81feab771 100644 --- a/src/REAXFF/fix_reaxff_species.cpp +++ b/src/REAXFF/fix_reaxff_species.cpp @@ -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"); }