From 66c686f73307a34a40d7fd931393df0ff4595afd Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 30 Mar 2022 11:56:07 -0600 Subject: [PATCH] debug info --- src/MC/fix_bond_swap.cpp | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index 8332180dc0..556c99d93a 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -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; } }