On Mon, Feb 17, 2025, VERONICA MARTIN HERNANDEZ via AMBER wrote:
>
>My cluster have installed AMBER 24 but, a calculation that in AMBER 22
>takes 0.3h, now, in AMBER 24 takes 5 or 6 hours.
>How can I fix this?
You should start by providing some information: what program are you
running? what sort of simulation? Is everything exactly identical except
for the executable? Are the results of the two versions basically
equivalent, with only the timing changing?
What happens if you run a very short simulation (say 20 steps, with ntpr=1)
in parallel with the two Amber executables? Are the mdout files the same?
....dac
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Received on Mon Feb 17 2025 - 20:00:03 PST
