[gmx-users] grompp -check14

Dongsheng Zhang dong at pampas.chem.purdue.edu
Mon Feb 27 18:24:42 CET 2006

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!


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