[gmx-users] load imbalance

[Justin A. Lemkul]

jayant james wrote:
> Hi All!
> i have been getting this messsage in my log file.
> Started mdrun on node 0 Tue Apr 13 14:28:28 2010
> 
>            Step           Time         Lambda
>               0        0.00000        0.00000
> 
>    Energies (kJ/mol)
>           Angle       G96Angle    Proper Dih.  Improper Dih.          LJ-14
>     3.63316e+04    2.60311e+03    2.05878e+03    8.63051e+02   -4.53144e+01
>      Coulomb-14        LJ (SR)        LJ (LR)   Coulomb (SR)   Coul. recip.
>     5.46208e+04    2.42763e+05   -4.16328e+03   -1.65989e+06   -2.39317e+05
>       Potential    Kinetic En.   Total Energy    Temperature Pressure (bar)
>    -1.56418e+06    2.63757e+05   -1.30042e+06    3.00341e+02   -4.19843e+03
>   Cons. rmsd ()
>     9.18296e-06
> 
> DD  step 9 load imb.: force  1.3%
> 
> DD  step 99999 load imb.: force  2.1%
> 
>            Step           Time         Lambda
>          100000      200.00002        0.00000
> IT IS SOME THING TO DO WITH IMBALANCE. and the force increases with time!
> 
> I have a few questions based on this above report in my log file
> 1. Is this some serious problem?
> 2. Can I ignore this and proceed or do some thing to rectify the 
> problem, if so please tell me what?
> 

Please read the manual, section 3.17.2, which explains dynamic load balancing, 
what the output is, and what it means.  Of particular interest is the second 
paragraph on page 43.

-Justin

> 
> I am using gromacs 4.0.5 and using 4 nodes, Any help would be appreciated.
> 
> Thank you
> Jayant James
> 
> 
> -- 
> Jayasundar Jayant James
> 
> www.chick.com/reading/tracts/0096/0096_01.asp 
> <http://www.chick.com/reading/tracts/0096/0096_01.asp>)
> 

-- 
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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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