Hi, Did you check out the link mdrun suggested?
Mark On Mon, 9 May 2016 10:52 Upasana Ray <upasanaray...@gmail.com> wrote: > Step 824, time 1.648 (ps) LINCS WARNING > relative constraint deviation after LINCS: > rms 0.041039, max 2.241032 (between atoms 585 and 587) > bonds that rotated more than 30 degrees: > atom 1 atom 2 angle previous, current, constraint length > 582 583 39.8 0.2015 0.1702 0.1530 > 583 584 33.6 0.1882 0.1285 0.1230 > 583 585 94.6 0.1746 0.1769 0.1330 > 585 586 93.9 0.0904 0.1061 0.1000 > 585 587 91.5 0.2102 0.3241 0.1000 > > ------------------------------------------------------- > Program mdrun, VERSION 5.0.7 > Source code file: /usr/local/gromacs-5.0.7/src/gromacs/mdlib/constr.c, > line: 224 > > Fatal error: > Too many LINCS warnings (1002) > If you know what you are doing you can adjust the lincs warning threshold > in your mdp file > or set the environment variable GMX_MAXCONSTRWARN to -1, > but normally it is better to fix the problem > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > ------------------------------------------------------- > -- > 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.
