Bug #1194

Updated by Mark Abraham over 7 years ago

This is about starting simulation from a 4.5.5 tpr-file using 4.6 (or 4.6.1) that contains dihedral restraints.
I have made a small test-system with a dialanine-peptide in vacuum to reproduce the issue.
The system contains one single dihedral restraint (with arbitrary but reasonable values of phi, dphi, etc...)

System was prepared like this:

$grompp -f md.mdp -c conf.gro -p -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

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.