[gmx-users] load imbalance

jayant james jayant.james at gmail.com
Fri Apr 16 23:23:18 CEST 2010

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 ()

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?

I am using gromacs 4.0.5 and using 4 nodes, Any help would be appreciated.

Thank you
Jayant James

Jayasundar Jayant James

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