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fix a bug with checking too early for ineligibilty for biasing

This commit is contained in:
Steve Plimpton 2020-06-10 16:56:52 -06:00
parent 71d3827cce
commit b287651ed6
1 changed files with 12 additions and 8 deletions
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20
src/REPLICA/fix_hyper_local.cpp
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@ -473,7 +473,6 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
// compute estrain = current abs value strain of each owned bond // compute estrain = current abs value strain of each owned bond
// blist = bondlist from last event // blist = bondlist from last event
// mark atom I ineligible if it has no bonds
// also store: // also store:
// maxhalf = which owned bond is maxstrain for each old atom I // maxhalf = which owned bond is maxstrain for each old atom I
// maxhalfstrain = abs value strain of that bond for each old atom I // maxhalfstrain = abs value strain of that bond for each old atom I
@ -486,12 +485,10 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
m = 0; m = 0;
for (iold = 0; iold < nlocal_old; iold++) { for (iold = 0; iold < nlocal_old; iold++) {
nbond = numbond[iold];
if (!nbond) {
eligible[iold] = 0;
continue;
}
halfstrain = 0.0; halfstrain = 0.0;
ijhalf = -1;
nbond = numbond[iold];
for (ibond = 0; ibond < nbond; ibond++) { for (ibond = 0; ibond < nbond; ibond++) {
i = blist[m].i; i = blist[m].i;
j = blist[m].j; j = blist[m].j;
@ -512,6 +509,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
} }
m++; m++;
} }
maxhalf[iold] = ijhalf; maxhalf[iold] = ijhalf;
maxhalfstrain[iold] = halfstrain; maxhalfstrain[iold] = halfstrain;
} }
@ -542,6 +540,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
// if J is unknown (drifted ghost), // if J is unknown (drifted ghost),
// assume it was part of an event and its strain = qfactor // assume it was part of an event and its strain = qfactor
// mark atom I ineligible for biasing if: // mark atom I ineligible for biasing if:
// its maxstrain = 0.0, b/c it is in no bonds (typically not in LHD group)
// its maxhalfstrain < maxstrain (J atom owns the IJ bond) // its maxhalfstrain < maxstrain (J atom owns the IJ bond)
// its maxstrain < maxstrain_domain // its maxstrain < maxstrain_domain
// ncount > 1 (break tie by making all atoms with tie value ineligible) // ncount > 1 (break tie by making all atoms with tie value ineligible)
@ -564,7 +563,13 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
for (ii = 0; ii < inum; ii++) { for (ii = 0; ii < inum; ii++) {
iold = ilist[ii]; iold = ilist[ii];
if (eligible[iold] == 0) continue; i = old2now[iold];
if (maxstrain[i] == 0.0) {
eligible[iold] = 0;
continue;
}
jlist = firstneigh[iold]; jlist = firstneigh[iold];
jnum = numneigh[iold]; jnum = numneigh[iold];
@ -574,7 +579,6 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
// in that case, assume it performed an event, its strain = qfactor // in that case, assume it performed an event, its strain = qfactor
// this assumes cutghost is sufficiently longer than Dcut // this assumes cutghost is sufficiently longer than Dcut
i = old2now[iold];
emax = selfstrain = maxstrain[i]; emax = selfstrain = maxstrain[i];
ncount = 0; ncount = 0;