Was it the monolith trying to stop humans from further exploring space or was HAL really malfunctioning?
Answer
This is described more clearly in the novel, as stated on Wikipedia:
The novel explains that HAL is unable to resolve a conflict between his general mission to relay information accurately and orders specific to the mission requiring that he withhold from Bowman and Poole the true purpose of the mission. With the crew dead, he reasons, he would not need to be lying to them. He fabricates the failure of the AE-35 unit so that their deaths would appear accidental.
In other words, HAL is asked to lie, and he doesn't take to it very well, to say the least. The conflict between his mission objectives backs him into a corner where he has to make some pretty big (and cold) leaps in logic in order to reconcile the paradox in his programmed orders.
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