[gmx-users] Error"Box was shifted at least 10 times. Please see log-file"

[Justin A. Lemkul]

vivek sharma wrote:
> Hi Tehre,
> i am running a job by keeping a part of molecule freeze ....by using the 
> .mdp option....

What is your entire .mdp file?

-Justin

> ______________
________
> energygrps_excl        =  Terminal Terminal Terminal SOL  ! To remove
> computation of nonbonding interactions between the frozen groups with each other 
> 
> and surroundings (i.e. the solvent, SOL)
> freezegrps              =  Terminal  ! Index group to freeze
> freezedim               =  Y Y Y     
> ! Freeze this group in all directions, x,
> y, and z
> ___________________________________________________
> 
> 
> where frreze is a group mentioned in the index file...
> During the run the job is being terminated with the following error
> .
> __________________________________________________________
> Step 1  Warning: pressure scaling more than 1%, mu: -3.51079e+22 
> -3.51079e+22 -3.51079e+22
> 
> -------------------------------------------------------
> Program mdrun_d, VERSION 3.3.3
> Source code file: ns.c, line: 258
> 
> Fatal error:
> Box was shifted at least 10 times. Please see log-file.
> -------------------------------------------------------
> 
> Error on node 0, will try to stop all the nodes
> Halting parallel program mdrun_d on CPU 0 out of 24
> 
> srun: error: n216: task0: Aborted
> srun: Terminating job
> __________________________________________________________________
> 
> Can somebody give an insight in the problem for figuring out the 
> probable cause of the error.
> 
> PS::Before the run I mentioned the boxsize in editconf as "-box 7.5 5 6 
> ", to keep the size of box and number of solvent optimum.
> Does it have anything to do with the mentioned error ?
> 
> 
> Looking for suggestions..
>  with thanks,
> Vivek
> 
> 
> ------------------------------------------------------------------------
> 
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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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