When the attention grid is manually computed (to be equivalent to 3 by 3 conv), the model can be trained to be 100% perfect, verified by checking all 3 by 3 grid states. (And this manually computed attention matrix means that once the tokens reach the classifier layer, each token contains only the information of the relevant 3 by 3 grid, and the whole thing is deterministic as you say.)
However, when the model is computing the attention grid itself, just checking all 3 by 3 sub-grid states crop up is not enough, because the position of the sub-grids can impact the attention matrix, and also the state of other cells can impact the attention matrix. So as shown in the post, it does approximate 3 by 3 conv, but if it doesn't get the approximation quite right, there could be errors. But I would say that it's still computing the Game of Life algorithm in an interpretable way, it's just that maybe it has struggled to create a perfect 3 by 3 convolution via attention in that particular case. (To exhaustively check this, would require checking all 2 * (16x16) grids.)
Then afterwards you can check the neutral network against the exact algorithms.