[gmx-users] environment variable GMX_MAXCONSTRWARN to -1,

[Justin A. Lemkul]

drugdesign wrote:
> gmx-users at gromacs.org
> Dear Gromacs users,
> I've got an error while runing molecular dynamics simulation in GROMACs. Where can I find GMX_MAXCONSTRWARN and where can I set it?
> 
> Program mdrun, VERSION 4.0.2
> Source code file: constr.c, line: 136
> 
> Fatal error:
> Too many LINCS warnings (2483)
> 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

Take the advice mdrun is giving you and fix the problem.  LINCS warnings are 
indicative of unreasonable physics, so something is unstable.  See here:

http://wiki.gromacs.org/index.php/blowing_up

-Justin

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-- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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