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This commit is contained in:
Steve Plimpton
2022-03-30 11:56:07 -06:00
parent f8212fdb31
commit 66c686f733
1 changed files with 8 additions and 1 deletions
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9
src/MC/fix_bond_swap.cpp
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@ -330,7 +330,7 @@ void FixBondSwap::post_integrate()
// already know i != inext, j != jnext
// all 4 old and new bonds must have length < cutoff
printf("SWAP candidate jtag\n",atom->tag[j]);
printf(" SWAP candidate jtag %d\n",atom->tag[j]);
for (ibond = 0; ibond < num_bond[i]; ibond++) {
inext = atom->map(bond_atom[i][ibond]);
@ -351,6 +351,9 @@ void FixBondSwap::post_integrate()
if (dist_rsq(i,jnext) >= cutsq) continue;
if (dist_rsq(j,inext) >= cutsq) continue;
printf(" BOND jtag %d ibondtag %d jbondtag %d\n",
atom->tag[j],atom->tag[inext],atom->tag[jnext]);
// if angles are enabled:
// find other atoms i,inext,j,jnext are in angles with
// and angletypes: i/j angletype, i/j nextangletype
@ -468,6 +471,10 @@ void FixBondSwap::post_integrate()
factor = exp(-delta/force->boltz/t_current);
if (random->uniform() < factor) accept = 1;
}
printf(" MC result jtag %d delta %g accept %d\n",
atom->tag[j],delta,accept);
goto done;
}
}