Your second guess is a lot closer. We mostly got head breaks when our RDCs told we could have them. We were pretty much expected to use the head by the galley after chow (that way we didn't have to clean ours as much, although the people on ship's staff had to clean it . . .). During in-house PT there were no head breaks, although when we marched over to Freedom Hall they would give us one right after we got there. After taps you could use the head as much as you felt like, but if the OOD came, you'd get in trouble if there were too many people out of their racks.
Generally whenever we had classes outside of our compartments the instructors would tell our MAs to collect pens. If you needed to go to the head, you gave your pen to your MA (I was in an integrated div, so the female MA took the females' and the male MA took the males') and took it back when you came back. There'd be a limit on how many people could be out at a time, and this would include people going to fill up their waterbottles (although if you were going to fill up your waterbottle, you'd generally take a whole bunch with you and fill them all). That wasn't always true though - for certain classes we would get head breaks every hour or two instead of going little by little, but then we couldn't start until everyone got back.
And of course, if it's an emergency you go, making a mess would definitely be worse . . . but be prepared to explain that when you come back.
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