On 6/27/15 2:29 AM, James Lord wrote:
Hi Justin For now I used *mdrun -nt 1* * and got rid of this error so hopefully the simulation wont crash. *
The DD errors have nothing to do with physical stability; you just can't necessarily parallelize any arbitrary system over any arbitrary number of cores (DD cells). You can also parallelize with OpenMP to get some speed-up (mdrun -ntmpi 1 -ntomp N).
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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.
