On Tue, Dec 22, 2009, Jason Swails wrote:
> Many tests use ntx=7
This should be fixed, although it is equivalent to ntx=5.
> This now gives (NTX / IREST inconsistency *** input errors).
I've updated mdread.f so that the inconsistency error appears (to flag errors
we need to fix) but does not stop the calculation (so that one can more easily
work to correct problems.) Sorry for the problems.
>
> I quickly added irest=1 to the md.in file in the LES_CUT directory and
> the program ran fine, but got results significantly different than
> those in the saved output file.
No surprise. The reason for the change is that the code does not correctly
use the velocities that are read in if irest=0.
....dac
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Received on Tue Dec 22 2009 - 06:00:03 PST
