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.