That suggest there is an issue related to the CUDA FFT library -- or something else indirectly related. Can you use a newer CUDA and try to see if with -pmefft gpu you are still getting a crash?
-- Szilárd On Mon, Nov 12, 2018, 11:58 AM Krzysztof Kolman <krzysztof.kol...@gmail.com wrote: > > > > 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 > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
