diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp index 946457a4da..48c1109178 100644 --- a/src/REAXFF/fix_qtpie_reaxff.cpp +++ b/src/REAXFF/fix_qtpie_reaxff.cpp @@ -903,15 +903,6 @@ int FixQtpieReaxFF::pack_forward_comm(int n, int *list, double *buf, for (m = 0; m < n; m++) buf[m] = t[list[m]]; else if (pack_flag == 4) for (m = 0; m < n; m++) buf[m] = atom->q[list[m]]; - else if (pack_flag == 5) { - m = 0; - for (int i = 0; i < n; i++) { - int j = 2 * list[i]; - buf[m++] = d[j]; - buf[m++] = d[j+1]; - } - return m; - } return n; } @@ -929,15 +920,6 @@ void FixQtpieReaxFF::unpack_forward_comm(int n, int first, double *buf) for (m = 0, i = first; m < n; m++, i++) t[i] = buf[m]; else if (pack_flag == 4) for (m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; - else if (pack_flag == 5) { - int last = first + n; - m = 0; - for (i = first; i < last; i++) { - int j = 2 * i; - d[j] = buf[m++]; - d[j+1] = buf[m++]; - } - } } /* ---------------------------------------------------------------------- */ @@ -945,35 +927,15 @@ void FixQtpieReaxFF::unpack_forward_comm(int n, int first, double *buf) int FixQtpieReaxFF::pack_reverse_comm(int n, int first, double *buf) { int i, m; - if (pack_flag == 5) { - m = 0; - int last = first + n; - for (i = first; i < last; i++) { - int indxI = 2 * i; - buf[m++] = q[indxI]; - buf[m++] = q[indxI+1]; - } - return m; - } else { - for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; - return n; - } + for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; + return n; } /* ---------------------------------------------------------------------- */ void FixQtpieReaxFF::unpack_reverse_comm(int n, int *list, double *buf) { - if (pack_flag == 5) { - int m = 0; - for (int i = 0; i < n; i++) { - int indxI = 2 * list[i]; - q[indxI] += buf[m++]; - q[indxI+1] += buf[m++]; - } - } else { - for (int m = 0; m < n; m++) q[list[m]] += buf[m]; - } + for (int m = 0; m < n; m++) q[list[m]] += buf[m]; } /* ----------------------------------------------------------------------