[AMBER-Developers] QMMM test failures with PGI (sander bug 218), Amber14 RC 2

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Wed, 19 Mar 2014 08:09:52 -0600

Hi all,

I've been testing with pgi compilers (13.4) and I've noticed that bug 218
(qmm2 cysdip test failures for pgi) appears to have become a little worse;
many more QMMM tests are failing now. Note that I have configured with
-nosse since PGI < version 13.6 will not compile FFTW3 due to a compiler
bug (we may want to enforce this in configure if it turns out that -nosse
is not the issue). Here are the current failures, with diffs as large as
2.18e06 (I've updated the bugzilla entry as well):

possible FAILURE: check mndod.min.mdout.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/qmmm2/cysdip
--
possible FAILURE:  check mndod.min.mdcrd.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/qmmm2/cysdip
--
possible FAILURE:  check mndod.md.mdout.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/qmmm2/cysdip
--
possible FAILURE:  check mndod.md.mdcrd.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/qmmm2/cysdip
--
possible FAILURE:  check mndod-mm.min.mdout.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/qmmm2/cysdip
--
possible FAILURE:  check mndod-mm.min.mdcrd.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/qmmm2/cysdip
--
possible FAILURE:  check mndod-mm.md.mdout.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/qmmm2/cysdip
--
possible FAILURE:  check mndod-mm.md.mdcrd.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/qmmm2/cysdip
--
possible FAILURE:  check abfqmmm_dmpoh_md.out.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/abfqmmm/abfqmmm_dmpoh_md
--
possible FAILURE:  check abfqmmm_dmpoh_md.frc.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/abfqmmm/abfqmmm_dmpoh_md
--
possible FAILURE:  check abfqmmm_dmpoh_md.pdb.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/abfqmmm/abfqmmm_dmpoh_md
--
possible FAILURE:  check abfqmmm_dmpoh_md.rst.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/abfqmmm/abfqmmm_dmpoh_md
--
possible FAILURE:  check abfqmmm_lysozyme_md.out.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/abfqmmm/abfqmmm_lysozyme_md
--
possible FAILURE:  check abfqmmm_lysozyme_md.frc.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/abfqmmm/abfqmmm_lysozyme_md
--
possible FAILURE:  check abfqmmm_lysozyme_md.pdb.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/abfqmmm/abfqmmm_lysozyme_md
--
possible FAILURE:  check abfqmmm_lysozyme_md.idrst.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/abfqmmm/abfqmmm_lysozyme_md
--
possible FAILURE:  check min.out.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/sebomd/DC/water32
--
possible FAILURE:  check md.out.dif
/uufs/
chpc.utah.edu/common/home/u0827715/Amber/RC14/amber14-pgi/test/sebomd/DC/water32
All other diffs appear to be round-off. I am attaching the test diffs and
log.
-Dan
-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
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 Mar 19 2014 - 07:30:05 PDT
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