[gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check'

[Mark Abraham]

Hi,

It might, but Intel also works on the gcc and llvm compilers and their core
business is hardware, not selling the compiler. Our experience on non-Phi
is that performance is often quite close, but your actual hardware and
simulation are probably also going to affect which compiler implementation
works fastest for you.

Mark

On Thu, 26 Oct 2017 17:10 Mark Dixon <m.c.dixon at leeds.ac.uk> wrote:

> Hi Mark,
>
> Many thanks for the reply.
>
> Am I going against the flow by using the Intel compiler with GROMACS? I've
> been using it so far because of - the potentially foolhardy idea - that it
> might generate a faster executable than GCC on modern Intel processors.
>
> Best,
>
> Mark
>
> On Thu, 26 Oct 2017, Mark Abraham wrote:
>
> > Hi,
> >
> > Thanks for the report - we should look into that combination. It's highly
> > likely that there's some minor issue that different optimization
> capability
> > is creating or exposing. The functionality covered by that test is only
> > used for a few analysis tools, and the fact that gcc passes fine suggests
> > you should be confident in the code and icc.
> >
> > Mark
> >
> > On Thu, 26 Oct 2017 13:56 Mark Dixon <m.c.dixon at leeds.ac.uk> wrote:
> >
> >> Hi there,
> >>
> >> Is there a recommended compiler for GROMACS, please?
> >>
> >> I'm trying to validate my install on a CentOS 7.4 Intel Broadwell system
> >> by running the tests shipped in the GROMACS source tar ball (and the
> >> separate regression tests).
> >>
> >> If I use GCC (4.8.5 or 7.2.0), everything passes but, if I use the Intel
> >> compilers (tested 16.0.2 and 17.0.1), it keeps failing on
> >> CorrelationsTest. I've tried pruning it down to the minimum build:
> >>
> >>    cmake ../gromacs-2016.4 -DGMX_BUILD_OWN_FFTW=ON
> >>    make -j12
> >>    make check
> >>
> >> And I see the following:
> >>
> >> 16/27 Test #16: CorrelationsTest .................***Exception:
> Numerical
> >> 0.25 sec
> >> [==========] Running 20 tests from 2 test cases.
> >> [----------] Global test environment set-up.
> >> [----------] 10 tests from AutocorrTest
> >> [ RUN      ] AutocorrTest.EacNormal
> >> [       OK ] AutocorrTest.EacNormal (39 ms)
> >> [ RUN      ] AutocorrTest.EacNoNormalize
> >> [       OK ] AutocorrTest.EacNoNormalize (73 ms)
> >> [ RUN      ] AutocorrTest.EacCos
> >> [       OK ] AutocorrTest.EacCos (53 ms)
> >> [ RUN      ] AutocorrTest.EacVector
> >> [       OK ] AutocorrTest.EacVector (66 ms)
> >> [ RUN      ] AutocorrTest.EacRcross
> >>
> >> I delved into the build directory, hoping to find a log with a bit more
> >> information and found the string 'Floating point exception', but nothing
> >> more.
> >>
> >> Any advice you can give would be appreciated!
> >>
> >> Thanks,
> >>
> >> Mark
> >> --
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> --
> -------------------------------------------------------------------
> Mark Dixon                         Email    : m.c.dixon at leeds.ac.uk
> Advanced Research Computing (ARC)  Tel (int): 35429
> IT Services building               Tel (ext): +44(0)113 343 5429
> University of Leeds, LS2 9JT, UK
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