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

[Mark Abraham]

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.

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
> --
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20130301/1ea68e22/attachment.html>