On Tue, Oct 19, 2021, Rangarajan, Amith wrote:
>
>I am encountering this error frequently in a non-specific way ( same system
>-error on only some replicas, corrects upon retry) . I have checked the
>systems in VMD and there seems to be nothing wrong with them. It happens
>mostly during the beginning of the MD run and i dont find any other error
>messages.
The actual error message says nothing useful, other than that an error
occurred. If it happens at the beginning of MD, you probably have some bad
contacts or other problems, even with a partially minimized structure.
Do a short run (just a 100 MD steps) with ntpr=1, and see if you can learn
anything.
You may need to do more minimization (with the CPU), or run the short MD
described above on a CPU.
....dac
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Received on Wed Oct 20 2021 - 09:30:02 PDT
