[gmx-users] grompp -check14

[David van der Spoel]

Dongsheng Zhang wrote:
> Dear all,
> 
> 
> Has anyone used -check14 for grompp? When I tried it just now, I got
> segmentation fault. grompp works fine without the option -check14 (or
> with the option -nocheck14). The error message is as follows:
> grompp -f md01.mdp -c ala5 -p ala5 -check14 -o full
> Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#
> checking input for internal consistency...
> calling /lib/cpp...
> processing topology...
> Generated 137 of the 1128 non-bonded parameter combinations
> Excluding 3 bonded neighbours for Protein 1
> turning H bonds into constraints...
> Excluding 2 bonded neighbours for SOL 783
> turning H bonds into constraints...
> Segmentation fault
> 
> 
> Could anyone give me a hand? Thanks a lot in advance!

It does indeed. I will fix it for 3.3.1

> 
> 
> 
> Dongsheng
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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