Hi Tyler,
Your changes appear to work great. The tests now correctly detect if
RISM support is enabled in sander.
Do we need the TESTRISMSANDER variable in configure2/config.h anymore?
-Dan
On Wed, Apr 8, 2015 at 11:13 PM, T Luchko (Lists)
<tluchko.lists.gmail.com> wrote:
> 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)
>>
>> _______________________________________________
>> AMBER-Developers mailing list
>> AMBER-Developers.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
>
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--
-------------------------
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 Thu Apr 09 2015 - 07:30:03 PDT
