Hi Dan,
I followed up on your suggestion and push two patches to the master branch. Let me know if these work.
Tyler
On Apr 7, 2015, at 2:12 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi All,
>
> Recently when testing the Amber RCs I've come across this kind of
> error during RISM parallel tests; they all fail with:
>
> mdfil: Error unknown flag: -xvv
>
> Looking into this I found that this happens if a configure that
> enables RISM by default (e.g. 'configure intel') occurs after a
> configure that disables it by default (e.g. 'configure -mpi intel').
> Because these tests depend on TESTRISMSANDER being properly set in
> config.h, if the value in config.h doesn't match the binary, the tests
> can be run when they shouldn't be. Having the tests depend on
> variables in the config.h file seems like bad practice anyway because
> config.h can be so volatile. I think it would be better if the tests
> could somehow be modified so they detect whether RISM is available
> (e.g. see if the -xvv flag is supported). Something that could be
> sourced from test run scripts that will skip the test cleanly like:
>
> touch foo
> HAS_RISM=`$TESTsander -O -xvv foo 2> /dev/null | grep flag`
> /bin/rm foo mdout
> if [ -n "$HAS_RISM" ] ; then
> echo "$TESTsander compiled without RISM support."
> exit 0
> fi
>
> In the long run it may be worthwhile to add something like the cpptraj
> '--defines' flag to sander/pmemd for easier inquiry of what
> capabilities are supported by a given binary.
>
> Of course for this release it might just be too much work for too
> little gain, but maybe something to keep in mind for the future.
>
> Thoughts?
>
> -Dan
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
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Received on Wed Apr 08 2015 - 22:30:03 PDT
