[gmx-users] Questions on reducing large loading imbalance

[Yunlong Liu]

Hi Gromacs Users,


I have experienced a problem of large loading imbalance for a long time.

I usually got a log file like this:


DD  step 99999 load imb.: force 13.2%

           Step           Time         Lambda
         100000      200.00000        0.00000

   Energies (kJ/mol)
            U-B    Proper Dih.  Improper Dih.      CMAP Dih.          LJ-14
    5.17644e+04    1.49735e+04    3.26712e+03   -1.31906e+03    2.01143e+04
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
    2.55757e+05    4.04666e+05   -3.15240e+04   -3.74303e+06    2.30293e+04
 Position Rest.      Potential    Kinetic En.   Total Energy  Conserved En.
    7.72298e+03   -2.99458e+06    6.15259e+05   -2.37932e+06   -3.10501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09333e+02   -2.16110e+02   -2.79932e+01    3.19468e-05


I don't know how to reduce the large loading imbalance. Can anyone please give me any advices on that? Thank you.


Yunlong