On Wed, Feb 06, 2013, Marko Wehle wrote:
>
> Additionally I should mention, that the test_MINCoord.rst will be
> written, but it is empty and the Coordinates appear in the fort.16 file
> instead.
Do the test cases fail? If you go to $AMBERHOME/test/dhfr, try the following
1. Edit the Run.dhfr.min script to "exit" before the dacdif step
2. export TESTsander=../../bin/pmemd.cuda
3. ./Run.dhfr.min
4. Is there a fort.16 file and an empty restart? Look at mdout.dhfr.min and
note the version number of the executable you are running.
This will just make completely sure of the details of what you are doing. No
one else can reproduce the behavior you are seeing (I have tried).
...good luck...dac
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Received on Wed Feb 06 2013 - 05:30:03 PST
