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silence compiler warnings and correct issues with energy/virial accumulators

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- must not zero global accumulators from Pair class (already done by parent)
- must add not set accumulated values
This commit is contained in:
Axel Kohlmeyer
2020-12-07 01:09:24 -05:00
parent 36c2947de7
commit 1695bf3d67
1 changed files with 15 additions and 22 deletions
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37
src/USER-MESONT/pair_mesont_tpm.cpp
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@ -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
}
}