[gmx-developers] Error with l-bfgs and fep

[Alexey Shvetsov]

В письме от 1 марта 2013 01:19:32 пользователь Mark Abraham написал:
> On Thu, Feb 28, 2013 at 8:09 PM, Alexey Shvetsov 
<alexxy at omrb.pnpi.spb.ru>wrote:
> > Hi all!
> > 
> > Seems i found an issue when i try to use l-bfgs minimization during fep
> > based
> > on Justin's free energy tutorial with gromacs 4.6.0 (also i get same error
> > with latest git).
> > If i try to use l-bfgs minimization i always get error like
> > 
> > Fatal error:
> > The combination of constraints and L-BFGS minimization is not implemented.
> > Either do not use constraints, or use another minimizer (e.g. steepest
> > descent).
> > 
> > >From mdrun. But in em_l-bfgs.mdp i set
> > 
> > constraints              = none
> 
> SETTLE is also a constraint.
> 

Yes. But seems there is no combination currently when l-bfgs works. While 
sometime ago (~1-2 mounth) mdrun from release-4-6 worked just fine with same 
input files

> Not sure what's with your other point.
> 
> Mark
> 
> Also seems there is another issue. Grommp silently turns on Soft core
> 
> > coulumb
> > potentials
> > In mdp:
> > sc-coul                  = no
> > As well as in postprocessed mdp, but in md.log i get
> > bScCoul              = TRUE
> > 
> > Relevant input files available here:
> > 
> > http://biod.pnpi.spb.ru/~alexxy/l-bfgs.tbz2

-- 
Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, 
Gatchina, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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