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All that would have seeped into the groundwater; even after removing the barrels the water remains contaminated.
While I never witnessed problems in former play-throughs, I had exactly this one in my current game. The Uncapped Settlement Surplus mod from Nexus helped me.
As Charon said, there is a cap and it is a very low one. Make sure there are no other drinkable items (not just water) in the workshop.
In the game, water is water. It doesn't matter how many rads it gives you. If it is water, you can put purifiers in it an get purified water. All water sources in the game are contaminated. That doesn't matter in the slightest.
The cap is per settlement. Water being produced in Sanctuary has absolutely no impact on water produced in other settlements, an so will not prevent his other settlement from producing.
but if you really want some control you want Manufacturing Extended[www.nexusmods.com] mod (don't worry, no prerequisites, a straight CK mod, still works fine), which give a lot of granularity to the machines, near total control for your manufacturing needs, and the vacuum hopper can be set to only pull certain items, like purified water and foods, and leave the rest alone... you can even put stuff BACK in the workbench, which you cannot do with the vanilla game. You should, that's for sure. This mod fixes stuff that should have been part of contraptions, and even has a tweak to let you produce 7.62mm and .45-70 ammo from the DLCs.
Better Manufacturing[www.nexusmods.com] is also a good mod to go with this, but fair warning, it does require F4SE which is still beta, if you're nervous or suspect another patch to the patch to the update is coming. :-)
This way you can yank out hundreds of bottles for selling to your own vendors on-settlement, and to the 4 passing caravans if you did the Bunker Hill chick's mission already...
I run 8-10 in each and I'm picking up anywhere from 2500 caps to 5000 when I remember to collect.
Very practical when use heavy modded hardcore mods because you have also option to not have traveling lines and consequently not killed travelers.
Is not limited to that, it has also the logistic storage to retrieve all items from the central workshop. Very practical when you want distribute weapons, clothes an armors. You use the logistic storage to acces the central workshop.
Just remove all AID every time you look at the workshop inventory. And move it to a NON workbench, otherwise the problem continues.
I'm not persuaded you have a bug there as opposed to just not understanding the vanilla mechanics.