On 3/5/15 7:45 AM, Rebeca García Fandiño wrote:
Dear GROMACS users, I am carrying out a MD simulation in GROMACS, and I am having problems in the mdrun step. We have tried it in two different machines: -The first of them is a 64 bytes system. There is no problem at all in this machine. -However, in another machine of 32 bytes system, mdrun step leads to an error: NOTE: the minimum cell size is smaller than 1.05 times the cell size limit, will not turn on dynamic load balancing NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be removed in a future release when 'verlet' supports all interaction forms. This error could be associated to the size of the box, as it has been previously suggested http://comments.gmane.org/gmane.science.biology.gromacs.user/24594 However, if it was the problem, why is it not taking place in both machines? Could it be maybe a problem related with the architecture?
More likely the machines have different versions of GROMACS. If the first is not complaining about the group cutoff scheme, then it is using an older version of GROMACS.
-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.
