On Tue, Nov 19, 2019, Fabian Glaser wrote:
>
>I got the following error in a more prod.2.4.out file, during a umbrella
>sampling, so this is just one of the stages, and looking at the last rst7
>file I see there is an incomplete line, but I cannot understand what is
>the reason or why is that. I repeated the simulation several times with
>different conditions, allwasy the same result.
>
>| ERROR: I could not understand line 10006
> 3.9479593 29.5242775 24.6576289
It's a little hard to follow your report. What is a "more prod.2.4.out"
file? It mostly looks like the program is having trouble reading an
rst7 (restart) file, and this might have nothing to do with umbrella
sampling.
Do you know which file is being read when the error appears? Can you
look at lines around 10006 in that file? What do you see? Is this file
the same length as other rst7 files you have for this system?
If you run a short simulation with and without umbrella sampling, does
the error above appear with umbrella sampling and go away without it?
Basically, we need to know more about what is going on here.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 19 2019 - 13:00:02 PST
