Thank you, Szilard. I will try -dlb yes to see whether the situation gets better.
Yunlong ________________________________________ 发件人: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> 代表 Szilárd Páll <pall.szil...@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 <yliu...@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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.