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

[Mark Dixon]

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