Hello,
A MD run of mine got terminated with the error:
forrtl: severe (64): input conversion error, unit 9, file mdrun.rst
On checking, it turned out the rst file had ***s instead of
coordinates at certain positions. This is similar to the problem
previously reported by Ilyas Yildirim:
http://structbio.vanderbilt.edu/archives/amber-archive/2006/2737.php
I re-ran the last part of the simulation using the restart file of the
previous run, hoping that it would take a different direction, and i
would not hit this problem. But it hit the same problem again. So i
tried generating the rst file using ptraj, with the mdcrd file as
input. The restart file generated using ptraj does not have ***s, but
after a point, all the coordinates come out as 0.0000000. This is not
the case with the restart file generated by the sander run. It only
had ***s at two positions.
So what is the workaround here? The discussion above seems to have
ended without any solution.
thanks,
arvind
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Received on Sun Sep 19 2010 - 14:30:03 PDT
