[gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check'
m.c.dixon at leeds.ac.uk
Thu Oct 26 13:55:55 CEST 2017
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
And I see the following:
16/27 Test #16: CorrelationsTest .................***Exception: Numerical
[==========] 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
Any advice you can give would be appreciated!
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