On Sun, Nov 27, 2022, Matthew Guberman-Pfeffer via AMBER wrote:
>
> I ran two identical calculations on (presumably different) GPUs and got
> completely different results. In the first run, the system blew up; in the
> second, everything looked fine.
It's certainly possible that there could be some overflow/crash on one GPU
but not on another. Given the fact that you seem not to know which GPU's
were involved, it's not likely that any remote person will be able to help
much.
Try running the job 50 times, and see how many times it fails, and whether
you always get the same output in the successful runs. The output files
give lots of information about which GPU is being used, so see if there is
some correlation there.
....dac
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Received on Mon Nov 28 2022 - 06:30:03 PST
