[gmx-users] Make check not passing tests on 2018.5

David Lister me at davidlister.ca
Wed Feb 13 01:59:06 CET 2019


I have yet to have a chance to test a different compiler. The AVX_512 is
reproducible and showed the same error in 3 tests.

I hope to check gcc 8 later this week.

Cheers,
David

On Mon, Feb 11, 2019 at 6:15 PM Szilárd Páll <pall.szilard at gmail.com> wrote:

> What about the other checks I suggested? IS the failing test 100%
> reproducible with AVX_512?
> --
> Szilárd
>
> On Mon, Feb 11, 2019 at 9:15 PM David Lister <me at davidlister.ca> wrote:
> >
> > Hello,
> >
> > My bad, I copied my single precision build by mistake, this is what was
> > used originally for double precision:
> >
> > cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_BUILD_OWN_FFTW=ON
> > -DCMAKE_BUILD_TYPE=Release -DGMX_BUILD_UNITTESTS=ON
> > -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2018.5 -DGMX_DOUBLE=on
> >
> > Adding -DGMX_SIMD=AVX2_256 did resolve the problem, thank-you for the
> help!
> > I did not test different compilers as I don't have any others on my
> system
> > at the moment.
> >
> > Cheers,
> > David
> >
> > On Tue, Feb 5, 2019 at 7:15 AM Szilárd Páll <pall.szilard at gmail.com>
> wrote:
> >
> > > On Fri, Feb 1, 2019 at 5:01 AM David Lister <me at davidlister.ca> wrote:
> > > >
> > > > Hello,
> > > >
> > > > I've compiled gromacs 2018.5 in double precision a couple times now
> and
> > > it
> > > > keeps on failing the same tests every time. This is on Ubuntu 18.04
> with
> > > an
> > > > i9 7900X.
> > > >
> > > > The cmake I used was:
> > > > cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on
> > > -DGMX_BUILD_OWN_FFTW=ON
> > > > -DCMAKE_BUILD_TYPE=Release -DGMX_BUILD_UNITTESTS=ON
> > > > -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2018.5
> > >
> > > That couldn't have been the cmake invocation as it's not double
> > > precision build (and -DGMX_GPU=on is not valid in a double precision
> > > build).
> > >
> > > >
> > > > The problem with make check is:
> > > >
> > > > 34/39 Test #34: regressiontests/simple ...........   Passed    3.01
> sec
> > > >       Start 35: regressiontests/complex
> > > > 35/39 Test #35: regressiontests/complex ..........***Failed   34.69
> sec
> > > > Will test using executable suffix _d
> > > >              :-) GROMACS - gmx mdrun, 2018.5 (double precision) (-:
> > > >
> > > >                             GROMACS is written by:
> > > >      Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C.
> > > Berendsen
> > > >     Par Bjelkmar    Aldert van Buuren   Rudi van Drunen     Anton
> > > Feenstra
> > > >   Gerrit Groenhof    Aleksei Iupinov   Christoph Junghans   Anca
> Hamuraru
> > > >  Vincent Hindriksen Dimitrios Karkoulis    Peter Kasson        Jiri
> Kraus
> > > >   Carsten Kutzner      Per Larsson      Justin A. Lemkul    Viveca
> > > Lindahl
> > > >   Magnus Lundborg   Pieter Meulenhoff    Erik Marklund      Teemu
> Murtola
> > > >     Szilard Pall       Sander Pronk      Roland Schulz     Alexey
> > > Shvetsov
> > > >    Michael Shirts     Alfons Sijbers     Peter Tieleman    Teemu
> > > Virolainen
> > > >  Christian Wennberg    Maarten Wolf
> > > >                            and the project leaders:
> > > >         Mark Abraham, Berk Hess, Erik Lindahl, and David van der
> Spoel
> > > >
> > > > Copyright (c) 1991-2000, University of Groningen, The Netherlands.
> > > > Copyright (c) 2001-2017, The GROMACS development team at
> > > > Uppsala University, Stockholm University and
> > > > the Royal Institute of Technology, Sweden.
> > > > check out http://www.gromacs.org for more information.
> > > >
> > > > GROMACS is free software; you can redistribute it and/or modify it
> > > > under the terms of the GNU Lesser General Public License
> > > > as published by the Free Software Foundation; either version 2.1
> > > > of the License, or (at your option) any later version.
> > > >
> > > > GROMACS:      gmx mdrun, version 2018.5 (double precision)
> > > > Executable:   /home/david/gromacs-2018.5/build/bin/gmx_d
> > > > Data prefix:  /home/david/gromacs-2018.5 (source tree)
> > > > Working dir:
> > > /home/david/gromacs-2018.5/build/tests/regressiontests-2018.5
> > > > Command line:
> > > >   gmx_d mdrun -h
> > > >
> > > >
> > > > Thanx for Using GROMACS - Have a Nice Day
> > > >
> > > > Mdrun cannot use the requested (or automatic) number of ranks,
> retrying
> > > with 8.
> > > >
> > > > Abnormal return value for ' gmx_d mdrun    -nb cpu   -notunepme
> > > > >mdrun.out 2>&1' was 1
> > > > Retrying mdrun with better settings...
> > > > Mdrun cannot use the requested (or automatic) number of ranks,
> retrying
> > > with 8.
> > > >
> > > > Abnormal return value for ' gmx_d mdrun    -nb cpu   -notunepme
> > > > >mdrun.out 2>&1' was 1
> > > > Retrying mdrun with better settings...
> > > > FAILED. Check checkpot.out (69 errors), checkforce.out (224 errors)
> > > > file(s) in distance_restraints for distance_restraints
> > > > Mdrun cannot use the requested (or automatic) number of ranks,
> retrying
> > > with 8.
> > > >
> > > > Abnormal return value for ' gmx_d mdrun    -nb cpu   -notunepme
> > > > >mdrun.out 2>&1' was 1
> > > > Retrying mdrun with better settings...
> > > > Mdrun cannot use the requested (or automatic) number of ranks,
> retrying
> > > with 8.
> > > >
> > > > Abnormal return value for ' gmx_d mdrun       -notunepme >mdrun.out
> > > 2>&1' was 1
> > > > Retrying mdrun with better settings...
> > > > Mdrun cannot use the requested (or automatic) number of ranks,
> retrying
> > > with 8.
> > > >
> > > > Abnormal return value for ' gmx_d mdrun       -notunepme >mdrun.out
> > > 2>&1' was 1
> > > > Retrying mdrun with better settings...
> > > > FAILED. Check checkpot.out (16 errors), checkforce.out (1362 errors)
> > > > file(s) in orientation-restraints for orientation-restraints
> > > > 2 out of 51 complex tests FAILED
> > > >
> > > >       Start 36: regressiontests/kernel
> > > > 36/39 Test #36: regressiontests/kernel ...........   Passed   55.12
> sec
> > > >       Start 37: regressiontests/freeenergy
> > > > 37/39 Test #37: regressiontests/freeenergy .......   Passed    9.27
> sec
> > > >       Start 38: regressiontests/pdb2gmx
> > > > 38/39 Test #38: regressiontests/pdb2gmx ..........   Passed   16.95
> sec
> > > >       Start 39: regressiontests/rotation
> > > > 39/39 Test #39: regressiontests/rotation .........   Passed    3.60
> sec
> > > >
> > > > 97% tests passed, 1 tests failed out of 39
> > > >
> > > > Label Time Summary:
> > > > GTest              =   4.54 sec*proc (33 tests)
> > > > IntegrationTest    =   2.03 sec*proc (3 tests)
> > > > MpiTest            =   0.20 sec*proc (3 tests)
> > > > UnitTest           =   2.51 sec*proc (30 tests)
> > > >
> > > > Total Test time (real) = 127.19 sec
> > > >
> > > > The following tests FAILED:
> > > >          35 - regressiontests/complex (Failed)
> > > > Errors while running CTest
> > > > CMakeFiles/run-ctest-nophys.dir/build.make:57: recipe for target
> > > > 'CMakeFiles/run-ctest-nophys' failed
> > > > make[3]: *** [CMakeFiles/run-ctest-nophys] Error 8
> > > > CMakeFiles/Makefile2:1385: recipe for target
> > > > 'CMakeFiles/run-ctest-nophys.dir/all' failed
> > > > make[2]: *** [CMakeFiles/run-ctest-nophys.dir/all] Error 2
> > > > CMakeFiles/Makefile2:1165: recipe for target
> 'CMakeFiles/check.dir/rule'
> > > failed
> > > > make[1]: *** [CMakeFiles/check.dir/rule] Error 2
> > > > Makefile:626: recipe for target 'check' failed
> > > > make: *** [check] Error 2
> > > >
> > > > Looking at the log file for the orientation-restraints test shows
> > > > different energies calculated for some terms. The different terms are
> > > > bolded, but if that doesn't carry the LJ, Coulomb, Potential,
> Kinetic,
> > > > Total, Conserved, Temperature, Pressure and Constr rmsd are all
> > > > different. In most cases significantly.
> > >
> > > Looks like the short-range forces are quite a bit off. I can not
> > > reproduce the issue on similar hardware (although with vanilla gcc
> > > 7.3).
> > >
> > > Can you please do a few tests which might give a hint where the issue
> is:
> > > - see if the error is reproducible across multiple runs
> > > - try with -DGMX_SIMD=AVX2_256
> > > - try a different compiler (e.g. gcc 8 or clang)
> > >
> > > Cheers,
> > > --
> > > Szilárd
> > >
> > > >
> > > > From reference_d.log:
> > > >    Energies (kJ/mol)
> > > >            Bond            U-B    Proper Dih.  Improper Dih.
> CMAP
> > > Dih.
> > > >     8.49937e+02    2.39137e+03    1.86371e+03    1.57563e+02
> > >  -3.65191e+02
> > > >           LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul.
> > > recip.
> > > >     9.32112e+02    1.40820e+04   -*1.21790e+03*   *-2.01406e+04*
> > > 4.96236e+01
> > > >   Orient. Rest.   Ori. R. RMSD      Potential    Kinetic En.   Total
> > > Energy
> > > >     2.68612e+00    1.95988e+00   *-1.39474e+03*    *3.19608e+03*
> > > > *1.80134e+03*
> > > >   Conserved En.    Temperature Pressure (bar)   Constr. rmsd
> > > >     *1.80134e+03*    *3.03394e+02*   *-4.01423e+01*    *6.77807e-09*
> > > >
> > > > And from my system:
> > > >    Energies (kJ/mol)
> > > >            Bond            U-B    Proper Dih.  Improper Dih.
> CMAP
> > > Dih.
> > > >     8.49937e+02    2.39137e+03    1.86371e+03    1.57563e+02
> > >  -3.65191e+02
> > > >           LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul.
> > > recip.
> > > >     9.32112e+02    1.40820e+04   *-3.34280e+02   -3.70272e+03*
> > > 4.96236e+01
> > > >   Orient. Rest.   Ori. R. RMSD      Potential    Kinetic En.   Total
> > > Energy
> > > >     2.68612e+00    1.95988e+00    *1.59268e+04    3.21311e+03*
> > > *1.91399e+04*
> > > >   Conserved En.    Temperature Pressure (bar)   Constr. rmsd
> > > >     *1.91399e+04    3.05010e+02    1.11267e+02    7.18413e-09*
> > > >
> > > > Any help on how resolve this would be greatly appreciated.
> > > >
> > > > Cheers,
> > > >
> > > > David
> > > > --
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