Re: [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  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
> 582583   39.80.2015   0.1702  0.1530
> 583584   33.60.1882   0.1285  0.1230
> 583585   94.60.1746   0.1769  0.1330
> 585586   93.90.0904   0.1061  0.1000
> 585587   91.50.2102   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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[gmx-users] LINCS WARRING PROBLEM

[Upasana Ray]

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
582583   39.80.2015   0.1702  0.1530
583584   33.60.1882   0.1285  0.1230
583585   94.60.1746   0.1769  0.1330
585586   93.90.0904   0.1061  0.1000
585587   91.50.2102   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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