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

[Mark Abraham]

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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