Green spherical diffuse test broken with Intel compilers

[robertodr]

The green-spherical-diffuse test is broken when building with the Intel compilers.

Current Behavior

I've compiled on stallo for these tests using the following module/environment set ups.
For Intel 2017:

module load CMake/3.9.1
module load Python/2.7.14-intel-2017b
export BOOST_INCLUDEDIR=/home/roberto/Software/boost/include
export BOOST_LIBRARYDIR=/home/roberto/Software/boost/lib

for Intel 2018:

module load CMake/3.9.1
module load Python/3.6.4-intel-2018a
export BOOST_INCLUDEDIR=/home/roberto/Software/boost/include
export BOOST_LIBRARYDIR=/home/roberto/Software/boost/lib

I have tried Debug and Release modes, to no avail. In release mode, but only for Intel 2018, I have tweaked the optimization flags from -O3 all the way down to -O1, again to no avail. I suspected an unsafe floating-point optimization but passing -fp-model precise did not help.

[robertodr]

This could be related to the ODE integrator. See also #138

[hajgato]

Actually green-spherical-diffuse breaks with GCC 7.3.0 and using avx or newer instruction set. (tested on haswell cpu with -march=native and -march=native -mno-avx flags.

[boegel]

@robertodr Any updates on this?

I'm seeing the same failing test when building with Intel compilers, or when building with GCC and using -march=native on recent Intel systems (Intel Haswell & Intel Skylake X); without using -march=native and using GCC 7.3 the tests are passing, but not when using Intel compilers...

[robertodr]

I accidentally closed and reopened this issue and then forgot to post an actual reply. Apologies for that. There are no updates on this, the issue goes in a bit deeper than I had originally expected and the solution I tried caused other breakages.

[boegel]

@robertodr Can you clarify if this is just an issue with the test itself, or does the test actually signal a problem with the installation that shouldn't be ignored?

I'm wondering if it's worth considering to simply ignore the broken test and install PCMSolver anyway...

Are you aware of a workaround when using the Intel compilers, e.g. by disabling a particular optimization that causes the issue?

[rolfheil]

I could not compile this file using Intel 2019 on Saga and it's possibly related. The error I get is

[ 16%] Building CXX object src/CMakeFiles/pcm-objlib.dir/green/SphericalDiffuse.cpp.o
In file included from /cluster/software/Boost/1.71.0-iimpi-2019b/include/boost/math/special_functions/detail/igamma_inverse.hpp(16),
from /cluster/software/Boost/1.71.0-iimpi-2019b/include/boost/math/special_functions/gamma.hpp(2127),
from /cluster/software/Boost/1.71.0-iimpi-2019b/include/boost/math/special_functions/factorials.hpp(14),
from /cluster/software/Boost/1.71.0-iimpi-2019b/include/boost/math/special_functions/binomial.hpp(14),
from /cluster/software/Boost/1.71.0-iimpi-2019b/include/boost/numeric/odeint/stepper/bulirsch_stoer_dense_out.hpp(31),
from /cluster/software/Boost/1.71.0-iimpi-2019b/include/boost/numeric/odeint.hpp(45),
from /cluster/home/rolfheil/progs/pcmsolver/src/green/InterfacesImpl.hpp(38),
from /cluster/home/rolfheil/progs/pcmsolver/src/green/SphericalDiffuse.hpp(42),
from /cluster/home/rolfheil/progs/pcmsolver/src/green/SphericalDiffuse.cpp(24):
/cluster/software/Boost/1.71.0-iimpi-2019b/include/boost/math/tools/roots.hpp(810): error: "auto" function requires a trailing return type
auto quadratic_roots(T const& a, T const& b, T const& c)
^

compilation aborted for /cluster/home/rolfheil/progs/pcmsolver/src/green/SphericalDiffuse.cpp (code 2)
make[2]: *** [src/CMakeFiles/pcm-objlib.dir/green/SphericalDiffuse.cpp.o] Error 2
make[1]: *** [src/CMakeFiles/pcm-objlib.dir/all] Error 2
make: *** [all] Error 2

Trailing return types are allowed in the the C++-14 standard, but not in the C++-11 standard. Looking in the boost header file, there appears to be a check for C++ standard, but only for C++-17 for some reason. Is the C++ standard set for PCMSolver?

[akesandgren]

I've tested with intel 2019.5.281 with various args down to -O0 -g and it fails green_spherical_diffuse all the time.
This is with PCMSolver 1.2.3

[robertodr]

Since this issue was opened, I haven't had time to look into what the exact source of the problem is. It is unlikely I'll be able to debug any time soon. If you're using PCMSolver in a quantum chemistry program, I suggest you mark the spherically symmetric diffuse interface functionality as broken to your users. FYI @ilfreddy

…

On Tue, Aug 18, 2020 at 4:47 PM Åke Sandgren ***@***.***> wrote: I've tested with intel 2019.5.281 with various args down to -O0 -g and it fails green_spherical_diffuse all the time. This is with PCMSolver 1.2.3 — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#159 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AA4JOEIUXDIQDJPWVCJSJHLSBKH6LANCNFSM4E4QCWMA> .

-- Roberto Di Remigio