[gmx-users] 答复: Questions on reducing large loading imbalance

[Yunlong Liu]

Thank you, Szilard.

I will try -dlb yes to see whether the situation gets better. 

Yunlong

________________________________________
发件人: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> 代表 Szilárd Páll <pall.szilard at gmail.com>
发送时间: 2014年8月19日 2:10
收件人: Discussion list for GROMACS users
主题: Re: [gmx-users] Questions on reducing large loading imbalance

13% is not that large and as far as I can tell the dynamic load
balancing has not even kicked in (the above message would show the
min/average cell volume due to the domain rescaling).

You can try manually turning on load balancing with -dlb yes.
--
Szilárd


On Mon, Aug 18, 2014 at 7:14 PM, Yunlong Liu <yliu120 at jhmi.edu> wrote:
> 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
> --
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