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support for par-atom centroid virial in pair hybrid

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This commit is contained in:
Donatas Surblys
2019-11-11 19:39:01 +09:00
parent 61a286a0da
commit a782245179
1 changed files with 24 additions and 0 deletions
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24
src/pair_hybrid.cpp
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@ -40,6 +40,10 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
outerflag = 0;
respaflag = 0;
// assume pair hybrid always supports centroid atomic stress,
// so that cflag_atom gets set when needed
cntratmstressflag = 2;
}
/* ---------------------------------------------------------------------- */
@ -159,6 +163,24 @@ void PairHybrid::compute(int eflag, int vflag)
for (j = 0; j < 6; j++)
vatom[i][j] += vatom_substyle[i][j];
}
if (cvflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
if (styles[m]->cntratmstressflag & 2) {
double **cvatom_substyle = styles[m]->cvatom;
for (i = 0; i < n; i++)
for (j = 0; j < 9; j++)
cvatom[i][j] += cvatom_substyle[i][j];
} else {
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++)
for (j = 0; j < 6; j++)
cvatom[i][j] += vatom_substyle[i][j];
for (j = 6; j < 9; j++)
cvatom[i][j] += vatom_substyle[i][j-3];
}
}
}
delete [] saved_special;
@ -362,6 +384,7 @@ void PairHybrid::flags()
if (styles[m]->dispersionflag) dispersionflag = 1;
if (styles[m]->tip4pflag) tip4pflag = 1;
if (styles[m]->compute_flag) compute_flag = 1;
cntratmstressflag |= styles[m]->cntratmstressflag;
}
init_svector();
}
@ -1015,6 +1038,7 @@ double PairHybrid::memory_usage()
{
double bytes = maxeatom * sizeof(double);
bytes += maxvatom*6 * sizeof(double);
bytes += maxcvatom*9 * sizeof(double);
for (int m = 0; m < nstyles; m++) bytes += styles[m]->memory_usage();
return bytes;
}