search

SSAGESproject / SSAGES

Software Suite for Advanced General Ensemble Simulations
GNU General Public License v3.0
85 stars 29 forks source link

Restart ffs #46

Open ProtKsen opened 1 year ago

ProtKsen commented 1 year ago

This PR's aim is to fix a bug that arises during a restart calculation in the FFS method with "computeInitialFlux": false. This problem is mentioned by zheng001a in Issue 38. If I don't mistake, the reason is that the value _N[0] was used during the first initialization of the queue, which is not defined in this case. To avoid it I've introduced a new variable, NLastSuccessful, which stores the number of successful trial runs saved on the last surface reached.

In addition, trial runs always started with zeroth surface at restart. I've changed the way of generating Lambda0ConfigLibrary, it seems works well, but may be this is not the best way.

I'm newbie in programming but I hope these changes will be useful.

ramongonzalezperez commented 1 year ago

Thanks. We're currently reviewing this to incorporate it into the next release of SSAGES.