Hey,
The latest version I checked out, 10-22-2009, is passing those tests just
fine with ifort11 and mkl10 on Linux. The same test fails on Mac with
ifort11 and mkl11 to the best of my recollection, but Ben can comment
further on that (he's done all the tests there are to do for Amber on Mac).
gcc is failing those tests (no MKL) on my Mac as well. My installation with
PGI 9.0.3 (no Intel MKL) runs just fine and passes those tests (on NICS
kraken). pbsa test also passed on linux with intel11 and mkl10.
All the best,
Jason
On Thu, Oct 29, 2009 at 7:31 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi All,
>
> Has anyone else noticed problems running the test cases for AMBER Tools?
>
> I just tried the following with ifort l_fc_p_10.1.018 and mkl 10.1.1.019
>
> cvs co amber11
> cd amber11/src/
> ./configure -static intel
> make -f Makefile_at
> cd ../test/
> make -f Makefile_at
>
> and I get a segfault on the very first test case:
>
> ( cd nab; make test )
> make[1]: Entering directory
> `/server-home/rcw/cvs_checkouts/amber11/test/nab'
> =====================================================
> Running test to make dna duplex:
>
> /bin/sh: line 1: 12593 Segmentation fault ./duplex <duplex.in
> make[1]: *** [duplex_test] Error 139
> make[1]: Leaving directory
> `/server-home/rcw/cvs_checkouts/amber11/test/nab'
> make: *** [test.nab] Error 2
>
> If I remove test.nab as a target from the default test cases then things
> work with test failures for the ash and sustiva antechamber tests due to
> variations in the charges in the 3rd decimal place. I then get a bunch of
> differences for 1ubqH.pdb in test/reduce.
>
> Finally things keep running fine until pbsa_trx where Run.trxox.min dies
> with a segfault. At this point I haven't tried the rest of the test cases.
>
> Do other people see the same problems?
>
> It looks like we are not ready to ship AMBERTools yet.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
>
>
>
>
> _______________________________________________
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> AMBER-Developers.ambermd.org
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>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Oct 29 2009 - 18:00:05 PDT
