[gmx-users] 答复: Questions on reducing large loading imbalance
yliu120 at jhmi.edu
Mon Aug 18 20:34:11 CEST 2014
Thank you, Szilard.
I will try -dlb yes to see whether the situation gets better.
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.
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.
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