[gmx-users] LINCS WARRING PROBLEM

[Mark Abraham]

Hi,

Did you check out the link mdrun suggested?

Mark

On Mon, 9 May 2016 10:52 Upasana Ray <upasanaray117 at 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
> -------------------------------------------------------
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