On Fri, Aug 24, 2012 at 1:28 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi Ross,
>
> Here is my system:
>
> Linux trpzip2 3.5.1-1.fc17.x86_64 #1 SMP Thu Aug 9 17:50:43 UTC 2012
> x86_64 x86_64 x86_64 GNU/Linux
> gcc (GCC) 4.7.0 20120507 (Red Hat 4.7.0-5)
> ./configure -nomtkpp -mpi gnu
>
> ./test_amber_parallel.sh (4 proc)
> 503 file comparisons passed
> 2 file comparisons failed
> 0 tests experienced an error
>
> The two failed comparisons appear to be round-off:
> possible FAILURE: check crambin_md_qmgb2_aq2.out.dif
> /home/droe/Amber/GIT/amber/test/qmmm2/crambin_2
> 231c231
> < Etot = -1567.735 EKtot = 97.160 EPtot =
> -1664.896
> ---
> > Etot = -1567.735 EKtot = 97.160 EPtot =
> -1664.895
> ---------------------------------------
> possible FAILURE: check mdout.aladip_ewald_ntb1_qmewald2.dif
> /home/droe/Amber/GIT/amber/test/qmmm_DFTB/aladip_tip3p_ewaldpme
> 269c269
> < Etot = -17091.62 EKtot = 4379.75 EPtot = -21471.38
> ---
> > Etot = -17091.62 EKtot = 4379.75 EPtot = -21471.37
> ---------------------------------------
>
> I will run more tests in the meantime.
>
I was seeing the same thing with Intel 12.1.0. The other tests all pass
now for me.
--Jason
> -Dan
>
> On Thu, Aug 23, 2012 at 5:30 PM, Ross Walker <ross.rosswalker.co.uk>
> wrote:
> > Hi All,
> >
> > We are preparing a large patch for the CUDA code (it also incorporates
> > some CPU fixes such as fixing some bugs in AMD and IPS in pmemd. It also
> > makes the GBGAMMA parameter in sander and pmemd match NAB for IGB=5. It
> > would be appreciated if everybody could test this quickly. Please
> checkout
> > the amber12-with-patches branch:
> >
> > git clone gitosis.git.ambermd.org:amber.git
> > git checkout amber12-with-patches
> >
> > Please test whatever you can. Serial CPU, Parallel CPU, Serial GPU and
> > parallel GPU.
> >
> > Thanks for your help. We want to release this patch ASAP since it is
> > needed to support the GTX680/690 and Kepler cards.
> >
> > All the best
> > Ross
> >
> > /\
> > \/
> > |\oss Walker
> >
> > ---------------------------------------------------------
> > | Assistant Research Professor |
> > | San Diego Supercomputer Center |
> > | Adjunct Assistant Professor |
> > | Dept. of Chemistry and Biochemistry |
> > | University of California San Diego |
> > | NVIDIA Fellow |
> > | http://www.rosswalker.co.uk | http://www.wmd-lab.org |
> > | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> > ---------------------------------------------------------
> >
> > 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.
> >
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > AMBER-Developers mailing list
> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
>
>
>
> --
> -------------------------
> 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) 585-9119 (Fax)
>
> _______________________________________________
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> AMBER-Developers.ambermd.org
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Aug 24 2012 - 11:00:02 PDT
