On Sat, Aug 02, 2025, Priyasha Majee via AMBER wrote:
>
>
>The input is :
>
>&general
>
>startframe=240000,endframe=250000,interval=5,verbose=2,keep_files=0,
>/
>&gb
>
>igb=2,saltcon=0.00,surfoff=0.00,surften=0.005,
>
>/
>&pb
>
>radiopt=0,inp=1,
>
>/
>&nmode
>nmode_igb=0,drms=0.5,dielc=4,maxcyc=10000
>/
>
>Hereby I am pasting the error.
>
>Line minimizer aborted: step at upper bound 0.0079965195
Run a single frame, set keep_files=1, and look at the output files for error
message above. It sounds pretty serious, especially if you are trying to
run normal mode calculations without getting to a good minimum.
Aside: as I understand it, you are asking for 2000 normal mode
calculations. This seems like overkill: run 20 or 100 calculations, and see
how much variance there is from one result to the next.
...good luck...dac
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Received on Sat Aug 02 2025 - 14:30:03 PDT
