CheckpointStore command

From: Geist, Norman (
Date: Mon May 30 2022 - 01:22:34 CDT

To the NAMD developers,

I just notices that the CheckPointStore command seems to not overwrite
previously stored checkpoints on the same replica, with the same key.
This isn't mentioned somewhere in the documentation manual or
elsewhere I've checked. One can call CheckpointFree before attempting
to overwrite the checkpoint, tough. However, if this is the expected
behavior, it may be mentioned in the manual, since it can otherwise
cause lots of trouble, because the originally stored checkppoint is
silenty recycled over and over throughout the simulation. Hence, the
simulation is basically stuck at the starting state forever,
depending on the algorithm implemented.

Norman Geist

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