[gmx-developers] Error with l-bfgs and fep
mark.j.abraham at gmail.com
Fri Mar 1 01:19:32 CET 2013
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
> 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
> >From mdrun. But in em_l-bfgs.mdp i set
> constraints = none
SETTLE is also a constraint.
Not sure what's with your other point.
Also seems there is another issue. Grommp silently turns on Soft core
> In mdp:
> sc-coul = no
> As well as in postprocessed mdp, but in md.log i get
> bScCoul = TRUE
> Relevant input files available here:
> 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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