[gmx-users] LINCS WARNING max 597108032.000000 (between atoms 366 and 368) ?

[Justin A. Lemkul]

Chih-Ying Lin wrote:
>  
> Hi
> what does the max max 597108032.000000 (between atoms 366 and 368) mean?
> is it the max force or max length of the system?
> where is the max force listed?
>  

It corresponds to the length between the constrained atoms.  Forces are printed 
to the .trr file if you have set nstfout > 0.

> max 597108032.000000 (between atoms 366 and 368) rms 26394490.000000
> bonds that rotated more than 30 degrees:
> what does previous, current mean?

The constraint length at the previous step and the current one.  Judging by the 
size of these values, it means your system is exploding hopelessly, as the 
constrained bond is currently at nearly infinite length.

-Justin

> is it previous length and current length?
>  
> Thank you
> Lin
>  
>  
>  
> Step 0, time 0 (ps)  LINCS WARNING
> relative constraint deviation after LINCS:
> max 597108032.000000 (between atoms 366 and 368) rms 26394490.000000
> bonds that rotated more than 30 degrees:
>  *atom 1 atom 2  angle  previous, current, constraint length
> *     26     39   52.0    0.1530   0.1699      0.1530 
>      39     40   69.4    0.1230   0.1423      0.1230  
>      39     41   40.7    0.1330   0.1502      0.1330 
>      75     76   36.0    0.1250   0.1252      0.1250    
>     133    134   69.5    0.1530   0.1937      0.1530
>     134    135   89.8    0.1470   0.2036      0.1470
>     344    346   42.4    0.1470   0.2090      0.1470
>     346    347   42.2    0.1530   0.2141      0.1530
>     346    359   63.9    0.1530 26006.0332      0.1530
>     359    360   56.9    0.1230 26006.0469      0.1230
>     359    361   83.2    0.1330 82898.5859      0.1330
>     361    362   77.5    0.1000 82845.7109      0.1000
>     361    363   83.8    0.1470 398710.1875      0.1470
>     363    364   89.3    0.1530 1909291.8750      0.1530
>     363    369   85.2    0.1530 393002.8125      0.1530
>     364    365   90.0    0.1508 31146174.0000      0.1530
>     365    366   90.2    0.1544 66925512.0000      0.1530
>     366    367   92.7    0.1301 73689816.0000      0.1250
>     366    368   87.0    0.1305 74638504.0000      0.1250
>     369    370   72.1    0.1230 65978.3203      0.1230
>     369    371   72.6    0.1330 66864.2812      0.1330
>     371    372   85.7    0.1000 10685.0596      0.1000
>     371    373   61.0    0.1470 10685.1035      0.1470  
>     373    374   33.3    0.1530   0.1896      0.1530
>     373    377   33.5    0.1530   0.1933      0.1530
>     547    548   90.1    0.1089   0.1358      0.1090
>     898    900   89.9    0.1530   0.4741      0.1530
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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