[gmx-users] Gromacs 2018.3 with CUDA - segmentation fault (core dumped)

[Krzysztof Kolman]

>
> Dear Benson and Szilard,
>
> Thank you for your interest. Benson, I will try to answer you questions
> first:
> 1) No, I have only tested 2018.3 so far. I just changed from Gromacs 5.1.4
> and these are my first tests.
> 2) Not yet but I plan to do it.
> 3) The results look reasonable after restart
> 4) I think so but I did not this time. My computer has 16 gb of ram and I
> checked the ram utilization 2h before the crash. It was only using 2gb out
> of 16gb.
> 5) I use my private computer so I think it should be possible to recompile
> if needed or run with debug infortmation.
>
> Szilard. No but they are quite close. The first crashed happened at
> 22536600, the second one 45006200. I did earlier different simulation
> and it also crashed (seg fault) after around 12 h.
>

   Ok. After more research I have manage to solve the problem. Mdrun with
following flags does not trigger seg fault anymore:
   gmx mdrun -v -deffnm md_0_1 -nb gpu -pme cpu -pmefft cpu



> Best regards,
> Krzysztof
>