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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5451 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-03 22:42:04 +00:00
parent 80a03a695f
commit c0ca611a19
2 changed files with 8 additions and 4 deletions
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4
src/min_fire.cpp
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@ -193,15 +193,15 @@ int MinFire::iterate(int maxiter)
neval++;
// energy tolerance criterion
// only check after DELAYSTEP elapsed since velocties reset to 0
// sync across replicas if running multi-replica minimization
if (update->etol > 0.0) {
if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
if (update->multireplica == 0) {
if (fabs(ecurrent-eprevious) <
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
return ETOL;
} else {
printf("EEE %g %g\n",ecurrent,eprevious);
if (fabs(ecurrent-eprevious) <
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
flag = 0;