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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