Dear all, I observed that g_covar in Gromacs 5.0.2 segfaults at the diagonalization step, if the group for the covariance analysis is bigger than 500 atoms, i.e. if the covariance matrix is bigger than 1500x1500. In my hands, this problem does not arise with g_covar 4.6.x. The results obtained from g_covar (version 5.x) on groups <= 500 atoms that I obtained were the same os those from version 4.6.x and also verified manually. Memory is not the problem here. The problem is independent on single/double precision.
Before posting this on redmine.gromacs I first want to check whether someone here has made a contradicting experience which would argue against a possible bug introduced in 5.0.2? Thanks. Cheers, Jan-Philipp Machtens ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ -- 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.
