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update
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EvenSol committed Dec 8, 2024
1 parent 80853d3 commit 21ccf52
Showing 1 changed file with 4 additions and 2 deletions.
Original file line number Diff line number Diff line change
Expand Up @@ -421,8 +421,10 @@ public void run() {
gibbsEnergyOld = gibbsEnergy;
gibbsEnergy = system.getGibbsEnergy();

if ((gibbsEnergy - gibbsEnergyOld) / Math.abs(gibbsEnergyOld) > 1e-8
&& !system.isChemicalSystem() && timeFromLastGibbsFail > 0) {
if (((gibbsEnergy - gibbsEnergyOld) / Math.abs(gibbsEnergyOld) > 1e-8
|| system.getBeta() < betaTolerance * 1.01
|| system.getBeta() > (1 - betaTolerance * 1.01)) && !system.isChemicalSystem()
&& timeFromLastGibbsFail > 0) {
resetK();
timeFromLastGibbsFail = 0;
// logger.info("gibbs decrease " + (gibbsEnergy - gibbsEnergyOld) /
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