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

[Alexey Shvetsov]

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

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
-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 836 bytes
Desc: This is a digitally signed message part.
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20130228/fc69457b/attachment.sig>