[gmx-users] Generalized Born segfaults with v4.5.1

[Per Larsson]

Hi!

I am currently working on another issue with the GB-double precision loops. 
I'll include this as well. 
But your pdb-file only contains 1 residue with the name UNK (by openBabel).
Could you please send me another pdb-file that reproduces this error off-list, and I'll get to it.

Cheers
/Per


7 sep 2010 kl. 09.59 skrev Silvio a Beccara:

> Dear friends,
> 
> when trying to run a double precision vanilla MD, version 4.5.1, with a small 
> hairpin molecule (248 atoms) in implicit solvent (generalized Born 
> approximation) this is what I get:
> 
> ---------------------------------------------------------------------------------------------
> Getting Loaded...
> Reading file hairpin-md-gb-1.tpr, VERSION 4.5.1 (double precision)
> Loaded with Money
> 
> starting mdrun 'Protein'
> 50000 steps,     50.0 ps.
> Segmentation fault
> ---------------------------------------------------------------------------------------------
> 
> In some trials, I also get a message about the distance in an 1-4 interaction 
> being beyond the table size, but this is not the case.
> 
> Strangely enough, the MD runs fine with a development version (4.0.99, 
> downloaded from the GIT repository).
> 
> I am attaching my mdp and pdb files.
> 
> 
> Regards
> 
> 
> Silvio a Beccara
> 
> 
> Dip. di Fisica - Universita` di Trento
> 14 Via Sommarive
> 38123 Povo - TN
> tel: 0461-881631
> <md-gb.mdp><ratch-frame63.pdb>-- 
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