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

[Mark Dixon]

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
>> --
>> Gromacs Users mailing list
>>
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
>>
> -- 
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
>

-- 
-------------------------------------------------------------------
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
-------------------------------------------------------------------