I am trying to run a protein/water simulation using a new computer (Ryzen
1700X, Nvidia GTX 1070 running Ubuntu 17.04). I compiled GROMACS 2016.3 with
gcc-5 (CUDA 8.0 complained that it only supports up to version 5) and
-DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON, otherwise defaults were
used. The build passed all make check tests.
During the production mdrun, I would get core dumps almost all of the time
(mostly segmentation faults, sometimes illegal instructions, once it actually
completed the 1 ps run). I also tried different water (TIP4P2005 and SPCE), but
no change. I haven’t tried a different forcefield yet (just Amber ff03WS), but
feel like that isn’t the problem.
Suggestions I found online seem to be mostly about not having compiled gmx on
the current machine, which I had done. I also tried recompiling with SSE4.1,
but still got a core dump. Interestingly restricting the program to the number
of physical cores (-nt 8) lets the run complete more often (3/4 attempts), but
I would be appreciative of any suggestions people may have for compiling a more
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