[gmx-users] Dihedral restraints in 4.6 vs 4.5.X

[David van der Spoel]

On 2013-03-15 15:31, Per Larsson wrote:
> Hi
>
> I anyone aware of any issue starting simulations with 4.6 (or 4.6.1) from a 4.5.X-tpr file with dihedral restraints?
> I'm unsuccessful in making them start.
>
> To investigate further, I created a small dialanine peptide in vacuum, with a dihedral restraint.
>
> Here's the details:
>
> Making a 4.5.5 tpr with a dihedral restraint
> $grompp -f md.mdp -c conf.gro -p topol.top -o md.tpr
>
> Checking that it is there:
> $gmxdump -s md.tpr |grep DIHRE
> Reading file md.tpr, VERSION 4.5.5 (single precision)
>          functype[166]=DIHRES, label=0, power=   1 phi= 1.20000000e+02, dphi= 3.00000000e+01, kfac= 1.00000000e+00)
>
>
>
> Now running this in 4.5.5 works fine, but starting it in 4.6 (or 4.6.1) gives me an error.
>
> $ /Users/per/source/gromacs-4.6.1/build/src/kernel/mdrun -v -deffnm md
> Reading file md.tpr, VERSION 4.5.5 (single precision)
>
> -------------------------------------------------------
> Program mdrun, VERSION 4.6.1
> Source code file: /Users/per/source/gromacs-4.6.1/src/gmxlib/symtab.c, line: 136
>
> Fatal error:
> symtab get_symtab_handle 1051260126 not found
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> Taking away the restraint allows me to start the run in 4.6.1, and also reformatting the [ dihedral_restraint ] section to comply with 4.6 works.
> Is this a know issue, am I missing something obvious, or should I file an issue on redmine?

redmine please.

>
> Thanks
> /Per--
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-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se