2019.1 make check fails on AVX and AVX2 (Intel 2018u3)
make check fails in 2019.1 on two different platforms. In both cases I used Intel 2018 update 3 compilers.
- on AVX, 3 SIMD tests fail, but only in single precision
- on AVX2, 1 MdrunNonIntegratorTests test (and consequently MdrunMpiTests) fails, but only in double precision
I attach for both cases the log file from the error, as well as the output from gmx* -version
FYI: I used the same Intel compiler with GROMACS 2018.3 without problem. On AVX, I had to add "-no-ftz" as a compiler flag to pass the tests.
#3 Updated by Stefan Becuwe 9 months ago
- File regression-avx-2019.1-intel-2019u2.txt regression-avx-2019.1-intel-2019u2.txt added
- File regression-avx2-2019.1-intel-2019u2.txt regression-avx2-2019.1-intel-2019u2.txt added
Update: I also tried the Intel 2019 update 2 compilers. Adding the '-no-ftz' flag on the AVX machine, all tests pass on both platforms!
I also tried the regression tests with Intel 2019 update 2. I found one case that goes wrong on both AVX and AVX2 in both single and double precision, and one extra case that fails on AVX2. See attachment for used flags and errors.
#4 Updated by Roland Schulz 9 months ago
The freeenergy error with ICC19u2 with AVX2 I can't reproduce. Could you please attach the mdrun.out, md.log files for those failing freeenergy tests?
The essentialdynamics error I can reproduce. Thanks for the report. The error is in the testing harness not in GROMACS. So you don't have to worry about the error. I crated #2883 for this bug.
#6 Updated by Stefan Becuwe 9 months ago
- File freeenergy.tgz freeenergy.tgz added
- File gmx-avx2-interactive-logfile gmx-avx2-interactive-logfile added
It seems those two specific tests (expanded and simtemp) from freeenergy are influenced by the environment in one way or another.
If I login directly to a compute node or login node, all regression tests pass.
If I start an interactive job (qsub -I -lnodes=1:ppn=28 (all cores)) and run the regression tests, those two tests fail. I reproduced this situation twice.
Let's hope this is useful information.