diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 1271ebddb6..2a18bd64c9 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -510,33 +510,28 @@ void PairMESONTTPM::compute(int eflag, int vflag) { buckling[idx] = b_sort[i]; } if (eflag_global) { - eng_vdwl = 0.0; energy_s = 0.0; - energy_b = 0.0; energy_t = 0.0; + energy_s = energy_b = energy_t = 0.0; for (int i = 0; i < nall; i++) { - int idx = ntlist.get_idx(i); energy_s += u_ts_sort[i]; energy_b += u_tb_sort[i]; energy_t += u_tt_sort[i]; } - eng_vdwl = energy_s + energy_b + energy_t; + eng_vdwl += energy_s + energy_b + energy_t; } if (eflag_atom) { - for (int i = 0; i < ntot; i++) { - eatom[i] = 0.0; eatom_s[i] = 0.0; - eatom_b[i] = 0.0; eatom_t[i] = 0.0; - } + for (int i = 0; i < ntot; i++) + eatom_s[i] = eatom_b[i] = eatom_t[i] = 0.0; + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); - eatom_s[idx] = u_ts_sort[i]; - eatom_b[idx] = u_tb_sort[i]; - eatom_t[idx] = u_tt_sort[i]; - eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; + eatom_s[idx] += u_ts_sort[i]; + eatom_b[idx] += u_tb_sort[i]; + eatom_t[idx] += u_tt_sort[i]; + eatom[idx] += u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; } } if (vflag_global) { - for (int i = 0; i < 6; i++) virial[i] = 0.0; for (int i = 0; i < nall; i++) { - int idx = ntlist.get_idx(i); virial[0] += s_sort[9*i+0]; //xx virial[1] += s_sort[9*i+4]; //yy virial[2] += s_sort[9*i+8]; //zz @@ -546,16 +541,14 @@ void PairMESONTTPM::compute(int eflag, int vflag) { } } if (vflag_atom) { - for (int i = 0; i < ntot; i++) - for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); - vatom[idx][0] = s_sort[9*i+0]; //xx - vatom[idx][1] = s_sort[9*i+4]; //yy - vatom[idx][2] = s_sort[9*i+8]; //zz - vatom[idx][3] = s_sort[9*i+1]; //xy - vatom[idx][4] = s_sort[9*i+2]; //xz - vatom[idx][5] = s_sort[9*i+5]; //yz + vatom[idx][0] += s_sort[9*i+0]; //xx + vatom[idx][1] += s_sort[9*i+4]; //yy + vatom[idx][2] += s_sort[9*i+8]; //zz + vatom[idx][3] += s_sort[9*i+1]; //xy + vatom[idx][4] += s_sort[9*i+2]; //xz + vatom[idx][5] += s_sort[9*i+5]; //yz } }