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.di...@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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