>> >> I'm not sure that PD has any advantage here. From memory it has to >> create a 128x1x1 grid, and you can direct that with DD also. > >See mdrun -h -hidden for -dd. > >Mark > >> The contents of your .log file will be far more helpful than stdout in >> diagnosing what condition led to the problem. >> >> Mark >> >>>>> So the only difference is the number of cores I am using. >>>>>
I used -dd but then my system consists only of 4 or slightly more domains which gives me almost no advantage over -pd. The minimum size of a domain is connected to the largest bond length which in my case is half of the box size or more. I will post my .log file but it will probably be next year. So merry christmas and a jolly time. André ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDirig Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists